WebMO Job Summary

369: C5H5O2N N-methylmaleimide III^r, Opt + Ultrafine Anharmonic Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N wB97XD/def2tzvp OPT(maxstep=10,maxcycles=50,VeryTight) FREQ(Anharmonic,vibrot) int=ultrafine
Method wB97XD
Stoichiometry C5H5NO2
Symmetry CS
Basis def2TZVP
RwB97XD Energy -398.769626123 Hartree
ZPE 0.097232 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -398.665330 Hartree
Enthalpy -398.664386 Hartree
Free Energy -398.704561 Hartree
Cv 24.870 cal/mol-K
Entropy 84.556 cal/mol-K
Dipole Moment 1.1854 Debye
Server batch (116837)
CPU time 255505.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -398.769340007  
1 -398.769690140  
2 -398.769699001  
3 -398.769699632  
4 -398.769699647  
5 -398.769699649  
6 -398.769699650  
7 -398.769699650  
8 -398.769699650  
9 -398.769699650  
10 -398.769699650  
11 -398.769699650  
12 -398.769699650  
13 -398.769699650  
14 -398.769699650  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.35157 0.11179634145
b 2.36351 0.07883820746
c 1.39820 0.04663893179

Partial Charges

Atom Symbol Charge
1 C -0.270849  
2 N -0.099224  
3 C 0.290598  
4 C -0.167985  
5 C -0.149537  
6 C 0.279212  
7 O -0.329529  
8 H 0.163825  
9 H 0.162736  
10 O -0.324340  
11 H 0.163582  
12 H 0.140756  
13 H 0.140756  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 47.6167 0.0402
2 A" 144.3092 13.5763
3 A" 176.6881 2.0527
4 A' 271.0061 2.9672
5 A" 301.7146 0.0000
6 A' 388.9888 22.1814
7 A' 577.8036 0.0825
8 A' 618.8531 2.7804
9 A" 643.1212 1.5136
10 A' 715.3460 39.9740
11 A' 749.4172 0.1136
12 A" 798.0065 0.0007
13 A" 862.7714 67.6199
14 A' 967.7154 32.8388
15 A" 998.8784 0.0037
16 A' 1061.3192 12.4890
17 A' 1128.0889 33.8135
18 A' 1158.0954 4.2935
19 A" 1163.1614 0.5869
20 A' 1301.8514 58.0312
21 A' 1338.6101 1.0738
22 A' 1444.7011 59.1127
23 A' 1487.9420 187.8463
24 A" 1495.2244 11.0016
25 A' 1520.2382 20.1792
26 A' 1684.3641 1.8802
27 A' 1823.9034 818.6307
28 A' 1887.2335 10.0558
29 A' 3072.1410 27.1128
30 A" 3143.7889 12.2609
31 A' 3176.0725 0.6625
32 A' 3254.7206 0.0005
33 A' 3276.3199 0.0642
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Anharmonic Vibrational Modes

Mode Frequency (cm-1) IR Intensity Raman Intensity
1 3106.180 0.00713502
2 3101.461 0.24106209
3 2948.128 1.07013016
4 2830.647 22.06734144
5 1861.011 6.76606196
6 1792.793 703.16844725
7 1644.363 1.38169598
8 1486.224 24.53975441
9 1467.505 42.28479078
10 1400.788 136.77440292
11 1320.368 0.19567221
12 1270.708 37.85324478
13 1131.230 2.20880350
14 1106.590 38.72450759
15 1044.883 11.79993452
16 958.387 28.13752841
17 738.093 0.06333708
18 703.591 41.49059633
19 613.613 3.09012210
20 569.828 0.12439963
21 400.151 18.32135104
22 328.310 2.65602702
23 2894.120 13.79618983
24 1470.289 9.48627284
25 1153.823 0.27406750
26 1001.881 0.00491818
27 854.650 67.57816360
28 792.592 0.00449079
29 635.539 1.41209682
30 302.378 0.00016480
31 193.116 5.17743141
32 135.737 9.83814683
33 343.346 6.37132891
34 6208.701 0.02481438
35 6057.736 0.94355115
36 5787.866 0.16637042
37 5630.082 0.01418165
38 3713.704 0.17122746
39 3577.212 0.25562593
40 3282.349 0.02934608
41 2973.484 0.87652352
42 2899.439 0.33268178
43 2824.531 0.19783418
44 2615.032 0.00801381
45 2535.844 0.41684782
46 2269.514 0.04194024
47 2210.623 0.00441584
48 2091.512 0.04588173
49 1916.896 0.01182880
50 1476.149 22.80705077
51 1404.913 11.51317233
52 1227.050 0.00351428
53 1144.206 1.11479819
54 801.539 0.00113606
55 676.205 0.08867805
56 5676.070 0.47674191
57 2945.459 3.21210627
58 2305.709 0.06837628
59 2014.237 1.17041182
60 1708.925 0.48180568
61 1585.476 0.04484604
62 1269.714 0.53774863
63 604.135 0.21957656
64 384.667 1.85062818
65 284.175 0.00003858
66 957.108 1.49628666
67 6531.040 0.61047300
68 6452.392 0.00003912
69 6430.793 0.00006229
70 6348.461 0.00097986
71 6326.862 0.00092219
72 6248.214 0.06133120
73 5163.553 0.22471132
74 5141.954 0.14146438
75 5063.306 0.04830398
76 4959.375 0.08532505
77 5100.223 0.05963978
78 5078.624 0.09819095
79 4999.976 0.01159166
80 4896.044 0.03884991
81 3711.137 9.58802849
82 4960.684 0.23402645
83 4939.085 0.07333263
84 4860.437 0.00222815
85 4756.505 0.00287858
86 3571.598 0.02618483
87 3508.268 0.03339756
88 4796.558 0.00011833
89 4774.959 0.00198042
90 4696.311 0.07611626
91 4592.379 0.07096307
92 3407.472 0.05280895
93 3344.142 0.02804054
94 3204.602 0.00788032
95 4764.262 0.00899946
96 4742.663 0.01787535
97 4664.015 0.09337771
98 4560.083 0.26188958
99 3375.176 0.08206868
100 3311.845 0.25381950
101 3172.306 0.03941170
102 3008.180 0.33699192
103 4721.021 0.00496929
104 4699.422 0.00793237
105 4620.774 0.50466217
106 4516.842 0.29311819
107 3331.935 0.00365416
108 3268.604 0.01533758
109 3129.065 0.00826053
110 2964.939 0.49686137
111 2932.643 0.26088591
112 4614.930 0.36416895
113 4593.331 0.00808227
114 4514.683 0.00197646
115 4410.751 0.00335339
116 3225.844 0.27467766
117 3162.514 0.05920178
118 3022.974 0.14404238
119 2858.848 0.01180033
120 2826.552 0.11837301
121 2783.311 0.01479021
122 4578.171 0.02270270
123 4556.572 0.08564972
124 4477.924 0.17831468
125 4373.992 0.04308039
126 3189.085 0.08728624
127 3125.755 0.05644583
128 2986.216 0.30618756
129 2822.090 0.35075287
130 2789.793 1.21217413
131 2746.552 1.27573122
132 2640.462 0.06471301
133 4434.415 0.02054531
134 4412.816 0.02468054
135 4334.168 0.00165101
136 4230.236 0.07198175
137 3045.329 0.02796646
138 2981.999 0.11093800
139 2842.460 0.05936875
140 2678.334 0.05058144
141 2646.037 0.33900907
142 2602.796 0.02283795
143 2496.705 0.25608233
144 2459.947 0.33377093
145 4404.409 0.02918226
146 4382.809 0.34630016
147 4304.161 0.06148734
148 4200.230 0.03667803
149 3015.322 0.00824720
150 2951.992 0.00627656
151 2812.453 0.48143126
152 2648.327 0.13376551
153 2616.031 1.28219212
154 2572.790 0.15266638
155 2466.699 0.53421874
156 2429.940 0.00371336
157 2286.184 1.60410490
158 4337.639 0.01816077
159 4316.040 0.09065385
160 4237.392 0.00001466
161 4133.460 0.01324501
162 2948.553 0.00250106
163 2885.223 0.17397652
164 2745.683 0.00031910
165 2581.557 0.01040753
166 2549.261 0.01025282
167 2506.020 0.00784033
168 2399.929 0.35584062
169 2363.171 0.20894329
170 2219.415 0.76089229
171 2189.408 0.41535167
172 4244.035 0.00662713
173 4222.436 0.07489384
174 4143.788 0.05666024
175 4039.856 0.03171623
176 2854.949 0.07548875
177 2791.619 0.07407359
178 2652.080 0.00444858
179 2487.954 0.13242094
180 2455.657 1.28373418
181 2412.417 0.14480519
182 2306.326 0.32872136
183 2269.567 0.52118608
184 2125.811 0.33316390
185 2095.804 0.09688336
186 2029.035 0.08827229
187 4025.737 0.00015860
188 4004.138 0.00152509
189 3925.490 0.00038686
190 3821.558 0.03454100
191 2636.651 0.00117870
192 2573.321 0.60026582
193 2433.781 0.06068787
194 2269.655 0.07201404
195 2237.359 0.57793708
196 2194.118 0.07530850
197 2088.027 0.11545417
198 2051.269 1.16307434
199 1907.513 0.02083212
200 1877.506 0.61844011
201 1810.736 0.15353620
202 1717.133 2.70280790
203 3991.666 0.16585293
204 3970.067 0.45522130
205 3891.419 0.00122467
206 3787.487 0.00308543
207 2602.579 0.12918474
208 2539.249 0.21933045
209 2399.710 0.02806446
210 2235.584 0.19775456
211 2203.288 1.85144697
212 2160.047 0.66808209
213 2053.956 0.08712001
214 2017.197 0.02486582
215 1873.441 48.23622599
216 1843.435 1.88909605
217 1776.665 13.09991662
218 1683.061 1.95041589
219 1464.763 0.56266567
220 3895.173 0.01426184
221 3873.574 0.00696090
222 3794.926 0.00740137
223 3690.994 0.03323586
224 2506.087 0.00353059
225 2442.757 0.68539453
226 2303.217 0.00060495
227 2139.091 0.00584625
228 2106.795 0.01992802
229 2063.554 0.01169130
230 1957.463 1.41113118
231 1920.705 0.46378714
232 1776.949 0.29650725
233 1746.942 2.73432900
234 1680.172 0.01145051
235 1586.569 0.29814056
236 1368.270 3.11064991
237 1334.199 2.59218089
238 3854.124 0.00565287
239 3832.524 0.01342415
240 3753.876 0.00065965
241 3649.945 0.00104892
242 2465.037 0.00943525
243 2401.707 0.00938466
244 2262.168 0.03073216
245 2098.042 0.01149074
246 2065.746 0.07812333
247 2022.505 0.11624814
248 1916.414 1.40640954
249 1879.655 2.33846613
250 1735.899 0.14318082
251 1705.892 1.69129930
252 1639.123 0.25056655
253 1545.519 0.74451684
254 1327.221 3.45683591
255 1293.150 0.14063142
256 1196.657 0.02210041
257 3665.309 0.00005665
258 3643.709 0.00041784
259 3565.061 0.00948101
260 3461.130 0.00158773
261 2276.222 0.06941285
262 2212.892 0.00155409
263 2073.353 0.02315168
264 1909.227 0.04448804
265 1876.931 0.10182239
266 1833.690 1.11183008
267 1727.599 0.00976469
268 1690.840 0.30119542
269 1547.084 1.27238060
270 1517.078 0.20895868
271 1450.308 5.38831000
272 1356.704 3.27380965
273 1138.406 1.00322985
274 1104.335 0.13595617
275 1007.842 0.06184726
276 966.792 0.14863946
277 3547.326 0.00003974
278 3525.727 0.00005587
279 3447.079 0.06124596
280 3343.147 0.02190472
281 2158.240 0.08214477
282 2094.910 0.15976976
283 1955.370 0.01504641
284 1791.244 1.85210167
285 1758.948 0.19265841
286 1715.707 0.41609773
287 1609.616 0.03288475
288 1572.858 0.03147212
289 1429.102 0.53619968
290 1399.095 0.24653543
291 1332.325 0.97335729
292 1238.722 0.14136312
293 1020.423 0.06890772
294 986.352 0.26543750
295 889.859 0.03645122
296 848.810 0.00299120
297 659.995 0.24620610
298 6420.109 0.00001161
299 6398.509 0.00000005
300 6319.861 0.13437784
301 6215.930 0.17080059
302 5031.022 0.04213395
303 4967.692 0.00471747
304 4828.153 0.00082331
305 4664.027 0.38700060
306 4631.731 0.08792284
307 4588.490 0.49882495
308 4482.399 0.00025725
309 4445.640 0.02202834
310 4301.884 0.00961011
311 4271.878 0.00170422
312 4205.108 0.00200055
313 4111.504 0.00024253
314 3893.206 0.01210198
315 3859.135 0.00033423
316 3762.642 0.02188627
317 3721.593 0.00026759
318 3532.778 0.00177020
319 3414.795 0.00836111
320 4771.544 0.00000198
321 4749.945 0.00000099
322 4671.297 0.26084000
323 4567.365 0.29178906
324 3382.458 0.00265301
325 3319.128 0.00004337
326 3179.589 0.00181471
327 3015.463 0.00851433
328 2983.166 0.13659123
329 2939.925 0.20600768
330 2833.834 0.00003940
331 2797.076 0.00085059
332 2653.320 0.00239173
333 2623.313 0.00682232
334 2556.544 0.00054399
335 2462.940 0.02241183
336 2244.642 0.00061296
337 2210.570 0.00068252
338 2114.077 0.00004199
339 2073.028 0.00079047
340 1884.213 0.00028824
341 1766.231 0.00268677
342 4639.013 0.31324411
343 4439.481 0.00007207
344 4417.882 0.00001110
345 4339.234 0.02291825
346 4235.302 0.15264940
347 3050.395 0.00040383
348 2987.065 0.00160842
349 2847.526 0.00001496
350 2683.400 0.02218123
351 2651.103 0.03709506
352 2607.862 0.02307151
353 2501.772 0.00000092
354 2465.013 0.01018736
355 2321.257 0.00990893
356 2291.250 0.00207117
357 2224.481 0.00255149
358 2130.877 0.00050852
359 1912.579 0.00987055
360 1878.507 0.00019185
361 1782.015 0.00596281
362 1740.965 0.00342202
363 1552.150 0.00313010
364 1434.168 0.29637983
365 4306.950 0.07685101
366 2658.386 0.41240746
367 4275.198 0.00004012
368 4253.599 0.07702775
369 4174.951 0.00001072
370 4071.019 0.00007942
371 2886.112 0.00001015
372 2822.782 0.00020186
373 2683.243 0.00001424
374 2519.117 0.00000039
375 2486.820 0.00000086
376 2443.579 0.00006904
377 2337.488 0.00266562
378 2300.730 0.00283857
379 2156.974 0.00000298
380 2126.967 0.00487403
381 2060.198 0.00003689
382 1966.594 0.00228604
383 1748.296 0.00003870
384 1714.224 0.03320086
385 1617.731 0.00001014
386 1576.682 0.00056100
387 1387.867 0.00001641
388 1269.885 0.00002211
389 4142.667 0.00015030
390 2494.103 0.00014189
391 2162.040 0.00434952
392 4139.091 0.03840910
393 4117.492 0.00001244
394 4038.844 0.00054366
395 3934.912 0.00280298
396 2750.005 0.03495213
397 2686.675 0.00000441
398 2547.136 0.03089282
399 2383.010 0.00253731
400 2350.713 0.00920902
401 2307.472 0.00004060
402 2201.381 0.00000030
403 2164.623 0.00004754
404 2020.867 0.00834154
405 1990.860 0.00011823
406 1924.091 0.00060081
407 1830.487 0.00075770
408 1612.189 0.00519906
409 1578.117 0.00022469
410 1481.625 0.00003529
411 1440.575 0.00155154
412 1251.760 0.00017628
413 1133.778 0.00013127
414 4006.560 0.00118174
415 2357.996 0.00089885
416 2025.933 0.00599754
417 1861.650 0.00208142
418 4074.326 0.00000686
419 4052.727 0.00068551
420 3974.079 0.00047589
421 3870.148 0.00069216
422 2685.240 0.00000715
423 2621.910 0.06470084
424 2482.371 0.00000134
425 2318.245 0.00026214
426 2285.949 0.00060500
427 2242.708 0.00389595
428 2136.617 0.00421004
429 2099.858 0.00980511
430 1956.102 0.00056879
431 1926.095 0.01907214
432 1859.326 0.00003726
433 1765.722 0.00001661
434 1547.424 0.00000563
435 1513.352 0.00000073
436 1416.860 0.00016056
437 1375.810 0.00058996
438 1186.995 0.00037698
439 1069.013 0.00034262
440 3941.795 0.01079629
441 2293.231 0.01008422
442 1961.168 0.03147876
443 1796.885 0.00094238
444 1660.778 3.66986210
445 3919.441 0.01366134
446 3897.842 0.00001097
447 3819.194 0.00087025
448 3715.262 0.00456410
449 2530.355 0.04729146
450 2467.025 0.00000864
451 2327.485 0.05158778
452 2163.359 0.00050266
453 2131.063 0.00899957
454 2087.822 0.00878270
455 1981.731 0.00000316
456 1944.973 0.00253823
457 1801.217 0.02654267
458 1771.210 0.00061643
459 1704.440 0.01522518
460 1610.837 0.00863774
461 1392.538 0.00063769
462 1358.467 0.00007319
463 1261.974 0.00605851
464 1220.925 0.00000164
465 1032.110 0.00035546
466 914.127 0.00002110
467 3786.910 0.00206846
468 2138.346 0.00699782
469 1806.283 0.41241833
470 1642.000 0.76134601
471 1505.893 8.60663831
472 1441.128 2.80908822
473 3578.034 0.00000013
474 3556.435 0.00157603
475 3477.787 0.00008282
476 3373.856 0.00010761
477 2188.948 0.00000650
478 2125.618 0.07064060
479 1986.079 0.00002445
480 1821.953 0.00000336
481 1789.657 0.00001528
482 1746.416 0.00087125
483 1640.325 0.04284006
484 1603.566 0.00694046
485 1459.810 0.00004673
486 1429.803 0.00464797
487 1363.034 0.00000639
488 1269.430 0.00047236
489 1051.132 0.00002651
490 1017.061 0.04356907
491 920.568 0.00000991
492 879.518 0.07593063
493 690.703 0.00000111
494 572.721 0.00040074
495 3445.503 0.00051491
496 1796.939 0.03258538
497 1464.876 0.03565530
498 1300.593 0.03575411
499 1164.486 1.65231282
500 1099.721 0.02184883
501 944.836 0.16241170
502 3453.008 0.00001972
503 3431.409 0.00000025
504 3352.761 0.00095990
505 3248.829 0.00628150
506 2063.922 0.02499919
507 2000.592 0.00006672
508 1861.052 0.00413519
509 1696.926 0.00230469
510 1664.630 0.02785892
511 1621.389 0.02208466
512 1515.298 0.00336768
513 1478.540 0.35751517
514 1334.784 0.09382579
515 1304.777 0.00628862
516 1238.007 0.05802942
517 1144.404 0.00549931
518 926.105 0.04905666
519 892.034 0.00003671
520 795.541 0.00295456
521 754.492 0.00003377
522 565.677 0.01544271
523 447.694 0.00006290
524 3320.477 0.07594001
525 1671.912 0.25206779
526 1339.850 0.80423643
527 1175.566 0.04447954
528 1039.460 0.66811368
529 974.695 3.49200748
530 819.809 0.18764559
531 478.403 0.00646115
532 3420.629 0.00032818
533 3399.030 0.00000008
534 3320.382 0.00064131
535 3216.450 0.00820662
536 2031.543 0.60135420
537 1968.213 0.00000001
538 1828.673 0.00489777
539 1664.547 0.00004647
540 1632.251 0.00731945
541 1589.010 0.03533834
542 1482.919 0.00003340
543 1446.161 0.01275940
544 1302.405 0.00063617
545 1272.398 0.00143428
546 1205.628 0.00176505
547 1112.025 0.00099156
548 893.726 0.00335611
549 859.655 0.00000521
550 763.162 0.08820099
551 722.113 0.00000000
552 533.298 0.00574816
553 415.315 0.00002610
554 3288.098 0.00178031
555 1639.534 0.01178896
556 1307.471 0.00057027
557 1143.188 0.04206694
558 1007.081 0.00880187
559 942.316 0.10611141
560 787.430 0.01104397
561 446.024 0.14726568
562 320.997 0.33540639
563 3323.937 0.00012383
564 3302.337 0.00000190
565 3223.689 0.31409675
566 3119.758 0.52411540
567 1934.850 0.00422674
568 1871.520 0.02555672
569 1731.981 0.00704787
570 1567.855 0.67532229
571 1535.559 0.17672011
572 1492.318 0.79496872
573 1386.227 0.00024943
574 1349.468 0.00031250
575 1205.712 0.03769583
576 1175.706 0.08473172
577 1108.936 0.00549639
578 1015.332 0.00175746
579 797.034 0.00301227
580 762.963 0.00287668
581 666.470 0.00132860
582 625.420 0.00000053
583 436.606 0.00001055
584 318.623 0.00187964
585 3191.406 0.41572193
586 1542.841 14.61591701
587 1210.778 7.58889560
588 1046.495 0.00542278
589 910.388 0.02880332
590 845.623 0.11595204
591 690.738 0.01080245
592 349.331 0.01308244
593 224.305 0.03196905
594 191.926 0.00283731
IR Spectrum
Raman Spectrum
Peak Width (cm-1)

Quote

IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS.