WebMO Job Summary

400: C4H5OBr 4-bromocyclobutanone, Opt + Ultrafine Anharmonic Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTight) FREQ(Anharmonic,vibrot) int=ultrafine
Method B3LYP
Stoichiometry C4H5BrO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2804.84208518 Hartree
ZPE 0.080788 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2804.755348 Hartree
Enthalpy -2804.754404 Hartree
Free Energy -2804.792904 Hartree
Cv 20.899 cal/mol-K
Entropy 81.030 cal/mol-K
Dipole Moment 1.5668 Debye
Server batch (119680)
CPU time 95564.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2804.84215077  
1 -2804.84215073  
2 -2804.84215081  
3 -2804.84215081  
4 -2804.84215081  
5 -2804.84215081  
6 -2804.84215081  
7 -2804.84215081  
8 -2804.84215081  
9 -2804.84215081  
10 -2804.84215081  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.00326 0.30031642757
b 1.01966 0.03401219653
c 0.96686 0.03225097811

Partial Charges

Atom Symbol Charge
1 C -0.353225  
2 C 0.380146  
3 C -0.353225  
4 C 0.112620  
5 Br -0.054446  
6 H 0.120533  
7 H 0.141641  
8 H 0.130990  
9 O -0.397665  
10 H 0.130990  
11 H 0.141641  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A' 51.7553 9.2043
2 A" 228.2559 3.7332
3 A' 264.3150 4.2523
4 A' 405.9480 0.3600
5 A" 476.9244 2.9509
6 A' 495.2508 3.5679
7 A" 649.3252 0.1771
8 A' 698.5339 5.0910
9 A' 839.3354 48.3965
10 A" 911.1695 1.5159
11 A' 978.5197 4.4727
12 A" 997.4111 19.9834
13 A' 1033.8177 0.3763
14 A" 1096.8241 43.3113
15 A' 1164.9818 4.1689
16 A" 1192.1101 0.3108
17 A' 1238.7034 1.5278
18 A" 1262.5871 2.8584
19 A' 1263.7852 64.7954
20 A" 1422.7676 29.8714
21 A' 1440.7680 2.5520
22 A' 1859.0316 331.8486
23 A" 3058.5369 1.6629
24 A' 3062.8465 5.0358
25 A' 3109.7653 0.5961
26 A" 3114.2320 4.5618
27 A' 3144.2206 4.0351
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 3016.508 7.39410284
2 2964.699 1.33759426
3 2935.725 4.19433183
4 1822.778 249.61188461
5 1396.350 1.47723252
6 1238.386 51.60384083
7 1207.751 1.07586803
8 1137.006 4.59479152
9 1012.386 0.68695644
10 953.025 3.95874169
11 819.759 45.28556477
12 685.892 3.70502755
13 492.774 4.72502141
14 402.207 0.27815668
15 262.042 4.69858551
16 42.264 8.26481556
17 2966.275 3.34403188
18 2933.410 2.59300713
19 1385.269 25.11456400
20 1231.427 2.18637573
21 1169.640 0.51669941
22 1063.188 43.36660238
23 977.675 18.37231746
24 886.612 2.66876899
25 630.745 0.26630302
26 470.284 2.47743881
27 229.324 3.50111578
28 5924.438 0.64267550
29 5945.133 0.10493055
30 5886.918 0.04667461
31 3625.503 5.38932712
32 2796.492 0.02712200
33 2470.159 0.14803866
34 2408.908 0.03759916
35 2274.098 0.00031420
36 2023.114 0.05584853
37 1910.984 0.12971981
38 1636.668 0.59711481
39 1369.522 0.05741724
40 987.059 1.91659593
41 805.822 0.76956617
42 523.885 0.00308088
43 77.551 0.30283687
44 5857.293 0.03350424
45 5807.737 0.00369325
46 2761.255 0.02717085
47 2445.846 0.10508834
48 2336.684 0.00312725
49 2121.547 1.01529216
50 1953.276 1.68031910
51 1771.154 8.33223624
52 1257.745 0.02131762
53 939.647 0.17755630
54 456.521 0.00039343
55 6253.986 0.29095496
56 6207.067 0.00419484
57 6172.612 0.33316051
58 5003.252 0.03759370
59 4968.797 0.17988288
60 4921.878 0.00632437
61 4584.989 0.00438683
62 4550.533 0.34857863
63 4503.614 0.00179768
64 3299.800 0.00493615
65 4408.006 0.33674934
66 4373.550 0.01949394
67 4326.632 0.08174025
68 3122.817 0.10350415
69 2704.553 0.02098909
70 4382.924 0.05156431
71 4348.469 0.03678037
72 4301.550 0.00927922
73 3097.735 0.47691130
74 2679.471 0.04805898
75 2502.489 0.00900128
76 4309.202 0.00414081
77 4274.747 0.02659747
78 4227.828 0.03767896
79 3024.013 0.01044668
80 2605.750 0.01745524
81 2428.767 0.25404804
82 2403.685 0.05726900
83 4178.038 0.04393382
84 4143.583 0.03703509
85 4096.664 0.24311152
86 2892.849 0.13014733
87 2474.586 0.42283541
88 2297.603 0.08498888
89 2272.521 0.03482409
90 2198.799 0.00031875
91 4122.740 0.01160156
92 4088.285 0.00565919
93 4041.366 0.05202130
94 2837.551 0.08827671
95 2419.288 0.04977962
96 2242.305 0.25025338
97 2217.223 0.23414996
98 2143.502 0.02948967
99 2012.337 0.01574425
100 3983.556 0.04639299
101 3949.101 0.00536287
102 3902.182 0.00202820
103 2698.367 0.00183700
104 2280.103 0.05503450
105 2103.121 0.00155090
106 2078.039 0.03756613
107 2004.317 0.02539734
108 1873.153 0.97863030
109 1817.855 3.48210984
110 3842.755 0.02791409
111 3808.299 0.04870530
112 3761.380 0.00026650
113 2557.565 0.70938711
114 2139.302 0.06113079
115 1962.319 0.07554999
116 1937.237 0.08938284
117 1863.516 52.52315677
118 1732.352 0.03765516
119 1677.054 0.26283956
120 1537.869 0.06046268
121 3639.471 0.07015235
122 3605.016 0.00702489
123 3558.097 0.01025682
124 2354.282 0.03744395
125 1936.019 0.18737424
126 1759.036 0.08941982
127 1733.954 0.20577640
128 1660.233 0.69414607
129 1529.068 0.01148186
130 1473.770 0.01305234
131 1334.586 0.36516681
132 1193.785 0.61076757
133 3550.169 0.00042036
134 3515.713 0.04133339
135 3468.795 0.01703966
136 2264.980 0.01619043
137 1846.716 0.50056601
138 1669.733 0.03284214
139 1644.651 0.22035496
140 1570.930 0.51984692
141 1439.766 0.36809851
142 1384.468 0.02391197
143 1245.283 6.58018334
144 1104.482 0.05639748
145 901.199 1.99265088
146 3408.536 0.00341560
147 3374.080 0.00393566
148 3327.161 0.00358106
149 2123.347 0.21440342
150 1705.083 0.03570025
151 1528.100 0.01349331
152 1503.018 0.03532462
153 1429.297 0.22252201
154 1298.133 0.03645992
155 1242.835 2.20711996
156 1103.650 0.06110204
157 962.849 0.07286705
158 759.566 0.11321647
159 670.263 0.70441122
160 3195.976 0.01659488
161 3161.521 0.08137420
162 3114.602 0.02130890
163 1910.787 1.25456247
164 1492.523 0.21553342
165 1315.540 0.57270782
166 1290.459 0.10584977
167 1216.737 0.30369328
168 1085.573 0.04011415
169 1030.275 0.15567701
170 891.091 0.13768813
171 750.289 0.00384354
172 547.006 0.16295672
173 457.703 0.01197980
174 316.070 0.00867163
175 6258.453 0.01868228
176 6223.997 0.82950497
177 6177.078 0.00195469
178 4973.264 0.03995740
179 4555.000 0.03655220
180 4378.017 0.00372728
181 4352.935 0.01263917
182 4279.214 0.01513204
183 4148.050 0.16162059
184 4092.752 0.03237305
185 3953.567 0.00790719
186 3812.766 0.01586840
187 3609.483 0.05902434
188 3520.180 0.13572860
189 3378.547 0.02652170
190 3165.987 0.16684599
191 6202.758 0.00210302
192 6168.302 0.00479418
193 6121.383 0.43106593
194 4917.568 0.34669596
195 4499.305 0.05451095
196 4322.322 0.05155751
197 4297.240 0.00205100
198 4223.519 0.01239104
199 4092.355 0.02202611
200 4037.057 0.00156185
201 3897.872 0.05026745
202 3757.071 0.14364391
203 3553.788 0.00479838
204 3464.485 0.00317207
205 3322.852 0.00045371
206 3110.292 0.87591156
207 6172.769 0.30073365
208 4566.988 0.00031923
209 4532.533 0.03217364
210 4485.614 0.13772184
211 3281.799 0.06295292
212 2863.536 0.58032148
213 2686.553 0.00107078
214 2661.471 0.00100889
215 2587.749 0.01557781
216 2456.585 0.00032604
217 2401.287 0.11235815
218 2262.103 0.01472017
219 2121.302 0.00866114
220 1918.018 0.00171589
221 1828.716 0.03596040
222 1687.083 0.00009486
223 1474.523 0.00088418
224 4537.000 0.38556718
225 4481.305 0.01071260
226 4406.808 0.02721950
227 4372.352 0.00678282
228 4325.434 0.00531901
229 3121.619 0.24489011
230 2703.355 0.04310890
231 2526.372 0.03987891
232 2501.291 0.00003857
233 2427.569 0.03885457
234 2296.405 0.00124736
235 2241.107 0.03787811
236 2101.923 0.00000018
237 1961.121 0.10413436
238 1757.838 0.00066862
239 1668.535 0.01898381
240 1526.902 0.00241041
241 1314.342 0.03294324
242 4376.819 0.06582226
243 4321.124 0.04522543
244 2685.355 0.01629313
245 4336.331 0.00002025
246 4301.875 0.00340803
247 4254.957 0.02018006
248 3051.142 0.02747478
249 2632.878 0.00612758
250 2455.895 0.04373258
251 2430.814 0.29597280
252 2357.092 0.07434217
253 2225.928 0.04040836
254 2170.630 0.04314678
255 2031.446 0.27481861
256 1890.644 0.19700271
257 1687.361 0.00013883
258 1598.058 0.02154032
259 1456.425 0.00078954
260 1243.865 0.03033085
261 4306.342 0.03158442
262 4250.647 0.00703495
263 2614.878 0.12078640
264 2454.697 0.12817793
265 4241.045 0.00038262
266 4206.589 0.00288773
267 4159.671 0.00183541
268 2955.856 0.08400919
269 2537.592 0.17872708
270 2360.609 0.02371907
271 2335.528 0.00864278
272 2261.806 0.02908570
273 2130.642 0.01289457
274 2075.344 0.01738010
275 1936.160 0.00404642
276 1795.358 0.14191955
277 1592.075 0.09733291
278 1502.772 0.02386884
279 1361.139 0.02742586
280 1148.579 0.02948843
281 4211.056 0.04750463
282 4155.361 0.00634480
283 2519.592 0.00618402
284 2359.411 0.26805083
285 2288.934 0.14621489
286 4141.632 0.01501896
287 4107.176 0.00069346
288 4060.258 0.00439704
289 2856.443 0.01669434
290 2438.179 0.00558072
291 2261.196 0.16365266
292 2236.114 0.00127030
293 2162.393 0.15680211
294 2031.229 0.00174306
295 1975.931 0.00011528
296 1836.747 0.06951836
297 1695.945 0.05669331
298 1492.662 0.39603148
299 1403.359 3.60059441
300 1261.726 1.59492481
301 1049.166 0.07372089
302 4111.643 0.00713387
303 4055.948 0.00946892
304 2420.179 0.04953280
305 2259.998 0.38413219
306 2189.521 0.15579539
307 2094.235 2.59730612
308 4055.390 0.00033742
309 4020.935 0.00608479
310 3974.016 0.02363740
311 2770.201 0.01270365
312 2351.937 0.00289837
313 2174.955 0.00006097
314 2149.873 0.15751573
315 2076.151 0.06260607
316 1944.987 0.00000085
317 1889.689 0.00445679
318 1750.505 0.02849650
319 1609.703 0.00091524
320 1406.420 1.54851615
321 1317.118 0.27408905
322 1175.484 0.09358287
323 962.925 0.08488371
324 4025.402 0.01023452
325 3969.706 0.03623740
326 2333.937 0.03357402
327 2173.757 0.05684344
328 2103.280 0.13429408
329 2007.994 3.45667194
330 1908.581 11.73525886
331 3793.546 0.02460220
332 3759.090 0.26936804
333 3712.172 0.00156189
334 2508.357 0.00926946
335 2090.093 0.02775615
336 1913.110 0.00002217
337 1888.029 0.00260441
338 1814.307 0.02412630
339 1683.143 0.12609829
340 1627.845 0.02955375
341 1488.661 0.01299225
342 1347.859 0.09601778
343 1144.576 0.83944904
344 1055.273 0.75931450
345 913.640 0.10147124
346 701.080 0.00171461
347 3763.557 0.06357294
348 3707.862 0.01418574
349 2072.093 0.85990208
350 1911.912 0.48992501
351 1841.435 1.79904752
352 1746.149 0.25316172
353 1646.736 0.22984617
354 1560.495 0.32610812
355 3621.145 0.00134436
356 3586.690 0.03012268
357 3539.771 0.00615762
358 2335.956 0.01493999
359 1917.692 0.03165515
360 1740.710 0.00479832
361 1715.628 0.11287286
362 1641.906 0.00111170
363 1510.742 0.07489179
364 1455.444 0.01192376
365 1316.260 0.12401253
366 1175.458 0.61835558
367 972.175 0.56418105
368 882.872 0.00000233
369 741.239 0.01113137
370 528.680 0.00146271
371 3591.156 0.00284109
372 3535.461 0.00637851
373 1899.692 0.33842309
374 1739.512 0.02263235
375 1669.035 0.04771169
376 1573.749 0.07000163
377 1474.336 0.00930735
378 1388.094 0.02755570
379 1126.250 0.12391922
380 3372.477 0.00010610
381 3338.021 0.03237092
382 3291.102 0.00006180
383 2087.287 0.14101775
384 1669.024 0.00063317
385 1492.041 0.00943411
386 1466.959 0.05390230
387 1393.238 0.06357952
388 1262.074 0.03202042
389 1206.776 0.02067617
390 1067.591 0.66868213
391 926.790 0.04364219
392 723.507 0.00193720
393 634.204 0.01198010
394 492.571 0.19694610
395 280.011 0.04127141
396 3342.488 0.00402268
397 3286.793 0.00120963
398 1651.024 0.04383084
399 1490.843 0.08088017
400 1420.366 0.04528625
401 1325.080 0.00159063
402 1225.667 0.16793629
403 1139.425 0.18721523
404 877.581 0.22098300
405 705.180 0.58855105
IR Spectrum
Raman Spectrum
Peak Width (cm-1)

Quote

HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN