WebMO Job Summary

619952: C4H4N2 pyridazine ultra-anharm, Ultra_Anharm - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) DIIS OPT=(maxstep=10,maxcycles=50,VeryTight) Ge
Stoichiometry C4H4N2
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -264.365204229 Hartree
ZPE 0.075847 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -264.285186 Hartree
Enthalpy -264.284241 Hartree
Free Energy -264.316156 Hartree
Cv 15.562 cal/mol-K
Entropy 67.170 cal/mol-K
Dipole Moment 4.3084 Debye
Server default (3023916)
CPU time 75751.6 sec

Geometry Sequence Energies

Step Energy  
0 -264.365089898  
1 -264.365270575  
2 -264.365272174  
3 -264.365272260  
4 -264.365272261  
5 -264.365272262  
6 -264.365272262  
7 -264.365272262  
8 -264.365272262  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.27683 0.20937251197
b 6.01336 0.20058409875
c 3.07113 0.10244186997

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 374.9185 8.8470
2 A2 376.7853 0.0000
3 B2 637.4385 0.0448
4 A1 683.1382 2.8925
5 B1 759.8350 43.2074
6 A2 774.4455 0.0000
7 A2 942.3493 0.0000
8 B1 980.3161 0.0303
9 A1 1005.7966 7.7888
10 A2 1015.3004 0.0000
11 B2 1062.7458 0.5648
12 B2 1086.2086 1.5339
13 A1 1088.7644 11.3175
14 A1 1173.8325 0.0201
15 A1 1177.1468 0.0003
16 B2 1314.5461 2.5751
17 B2 1445.1599 16.7574
18 A1 1479.9967 0.9186
19 B2 1602.1655 3.7075
20 A1 1608.5467 4.5292
21 B2 3163.0684 6.9292
22 A1 3167.3986 0.0864
23 B2 3180.2052 16.6092
24 A1 3192.8210 7.5642
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Anharmonic Vibrational Modes

Mode Frequency (cm-1) IR Intensity
1 3052.690 9.27383621
2 3039.020 0.00301381
3 1567.541 4.88577993
4 1446.761 0.74243748
5 1158.373 0.05050406
6 1143.124 0.07780933
7 1064.359 10.09306894
8 984.964 9.26826569
9 674.990 3.33547047
10 1006.676 0.00000000
11 924.568 0.00000000
12 766.356 0.00000000
13 369.876 0.00000000
14 963.170 0.02287029
15 747.955 42.86938286
16 366.260 8.59114773
17 3073.368 28.19155341
18 3040.018 0.39636338
19 1557.898 3.84801286
20 1415.285 15.86123831
21 1285.877 1.94769666
22 1063.342 1.51784640
23 1045.181 0.47140150
24 629.592 0.06864565
25 6112.890 0.00171577
26 5974.395 0.45604509
27 3141.404 2.08000331
28 2882.469 0.10264632
29 2312.550 0.36578686
30 2286.126 0.96218381
31 2125.772 0.07964411
32 1964.948 0.11253454
33 1350.307 0.01664528
34 2018.337 1.28113526
35 1847.884 0.34060684
36 1534.584 0.05225317
37 740.499 0.01724909
38 1926.205 0.27843647
39 1495.262 0.63830806
40 733.262 0.18304598
41 6055.266 0.37108448
42 6074.167 0.00131924
43 3111.698 0.02482038
44 2825.441 0.00259500
45 2567.226 0.00000141
46 2125.219 0.07813349
47 2089.609 0.11595011
48 1259.724 0.00510332
49 6360.220 0.14620641
50 4801.368 0.12734083
51 4775.945 0.00035091
52 4672.818 0.00326977
53 4647.395 0.08869386
54 3088.543 0.00800040
55 4369.968 0.00162703
56 4344.545 0.00483574
57 2785.694 0.01102468
58 2657.144 0.17032909
59 4366.654 0.00084118
60 4341.231 0.00947276
61 2782.379 0.00985274
62 2653.829 0.05584380
63 2350.979 0.07230643
64 4281.585 0.04349903
65 4256.163 0.03088941
66 2697.311 0.01285485
67 2568.761 0.01128263
68 2265.911 0.08614529
69 2262.597 0.08029731
70 4198.618 0.03094578
71 4173.195 0.00348714
72 2614.343 0.03015169
73 2485.793 0.00794015
74 2182.943 0.08257118
75 2179.629 0.12461641
76 2094.561 0.10967873
77 3875.959 0.15185821
78 3850.537 0.00130484
79 2291.685 0.00013600
80 2163.135 0.00173527
81 1860.285 0.07162560
82 1856.971 0.00834641
83 1771.903 0.00114608
84 1688.935 0.02083737
85 4208.121 0.00000000
86 4182.699 0.00000000
87 2623.847 0.00000000
88 2495.297 0.00000000
89 2192.447 0.00000000
90 2189.133 0.00000000
91 2104.065 0.00000000
92 2021.097 0.00000000
93 1698.439 0.00000000
94 4135.170 0.00000000
95 4109.748 0.00000000
96 2550.896 0.00000000
97 2422.346 0.00000000
98 2119.496 0.00000000
99 2116.182 0.00000000
100 2031.114 0.00000000
101 1948.146 0.00000000
102 1625.487 0.00000000
103 1957.650 0.85735468
104 3967.266 0.00000000
105 3941.844 0.00000000
106 2382.992 0.00000000
107 2254.442 0.00000000
108 1951.592 0.00000000
109 1948.278 0.00000000
110 1863.210 0.00000000
111 1780.242 0.00000000
112 1457.584 0.00000000
113 1789.746 0.23925562
114 1716.795 0.01057837
115 3569.606 0.00000000
116 3544.184 0.00000000
117 1985.332 0.00000000
118 1856.782 0.00000000
119 1553.932 0.00000000
120 1550.618 0.00000000
121 1465.550 0.00000000
122 1382.582 0.00000000
123 1059.924 0.00000000
124 1392.086 0.18743620
125 1319.135 0.00135140
126 1151.231 0.04824513
127 4173.137 0.00057522
128 4147.715 0.00875820
129 2588.863 0.04797397
130 2460.313 0.00151947
131 2157.463 0.04232084
132 2154.149 0.07812670
133 2069.081 0.00637349
134 1986.113 0.00027935
135 1663.454 0.00205951
136 1995.617 2.44821251
137 1922.665 1.12650472
138 1754.762 0.11926486
139 1357.101 0.26355876
140 3952.656 0.00029517
141 3927.234 0.00000386
142 2368.382 0.00012413
143 2239.832 0.00070434
144 1936.982 0.00283423
145 1933.668 0.01965502
146 1848.599 0.04699577
147 1765.632 0.03629559
148 1442.973 0.00074896
149 1775.135 0.08490796
150 1702.184 1.10930156
151 1534.280 0.03371271
152 1136.620 0.32866638
153 1740.151 0.65194108
154 3567.739 0.00004525
155 3542.317 0.04781259
156 1983.465 0.10452143
157 1854.915 0.01217148
158 1552.065 0.01649326
159 1548.751 0.00730342
160 1463.683 0.00990335
161 1380.715 0.00012542
162 1058.057 0.11424438
163 1390.219 0.65204118
164 1317.268 0.00530753
165 1149.364 0.19186093
166 751.704 0.01678339
167 1355.235 0.09706775
168 1134.753 0.03715385
169 6373.026 0.41461180
170 6347.604 0.16375473
171 4788.752 0.04913398
172 4660.202 0.03869588
173 4357.352 0.00847301
174 4354.038 0.02863642
175 4268.970 0.12596515
176 4186.002 0.08932764
177 3863.343 0.01610054
178 4195.506 0.00242742
179 4122.555 0.00257607
180 3954.651 0.00015561
181 3556.991 0.01370443
182 4160.521 0.00000000
183 3940.040 0.00000000
184 3555.124 0.00000000
185 6355.889 0.02527168
186 6330.467 2.09976837
187 4771.615 0.76802418
188 4643.065 0.00457160
189 4340.215 0.01395322
190 4336.901 0.26992694
191 4251.833 0.06561468
192 4168.865 0.02757085
193 3846.207 0.20278198
194 4178.369 0.00183327
195 4105.418 0.00104648
196 3937.514 0.00055305
197 3539.854 0.00733030
198 4143.385 0.00000000
199 3922.903 0.00000000
200 3537.987 0.00000000
201 6343.274 0.59328724
202 4794.986 0.04034778
203 4769.564 0.31841211
204 3210.712 0.18264658
205 3082.162 3.67314474
206 2779.312 0.00720621
207 2775.998 0.13167689
208 2690.930 0.03005879
209 2607.962 0.02021637
210 2285.304 0.00035879
211 2617.466 0.01203183
212 2544.515 0.00032818
213 2376.611 0.00531119
214 1978.951 0.04200342
215 2582.482 0.00000000
216 2362.000 0.00000000
217 1977.084 0.00000000
218 4782.371 0.24508454
219 4765.234 0.14439269
220 4637.981 0.08054612
221 4612.559 0.20226714
222 3053.707 0.29670466
223 2925.157 0.06344437
224 2622.307 0.03474715
225 2618.992 0.03871722
226 2533.924 0.17166792
227 2450.957 0.00054714
228 2128.298 0.01615190
229 2460.460 0.01454163
230 2387.509 0.03093034
231 2219.605 0.00485938
232 1821.945 0.00237233
233 2425.476 0.00000000
234 2204.995 0.00000000
235 1820.078 0.00000000
236 4625.365 0.00907560
237 4608.228 0.00092584
238 3047.325 0.28869349
239 4507.367 0.00059558
240 4481.945 0.05254411
241 2923.093 0.00277391
242 2794.543 0.00120404
243 2491.693 0.19131585
244 2488.379 0.03245112
245 2403.311 0.07360103
246 2320.343 0.01772471
247 1997.684 0.01099552
248 2329.846 0.00530964
249 2256.895 0.00428354
250 2088.992 0.00140756
251 1691.331 0.00047574
252 2294.862 0.00000000
253 2074.381 0.00000000
254 1689.465 0.00000000
255 4494.751 0.00011954
256 4477.614 0.14888341
257 2916.712 0.00756709
258 2759.706 0.00982286
259 4279.030 0.00527098
260 4253.607 0.78966883
261 2694.755 0.08061131
262 2566.205 0.00843494
263 2263.355 0.08961378
264 2260.041 0.14651839
265 2174.973 0.03726595
266 2092.005 0.02764050
267 1769.347 0.07102952
268 2101.509 0.04651927
269 2028.558 0.03693463
270 1860.654 0.01513722
271 1462.994 0.00663016
272 2066.525 0.00000000
273 1846.044 0.00000000
274 1461.127 0.00000000
275 4266.414 0.06436023
276 4249.277 0.01079429
277 2688.374 0.04943612
278 2531.369 0.10510485
279 2400.755 0.00030794
280 4255.567 0.10976913
281 4230.144 0.32678438
282 2671.293 0.00603342
283 2542.743 0.01610297
284 2239.893 0.00012103
285 2236.578 0.18728949
286 2151.510 0.03425809
287 2068.542 0.00005701
288 1745.884 0.02517167
289 2078.046 0.07310197
290 2005.095 0.00804623
291 1837.191 0.03274593
292 1439.531 0.00051385
293 2043.062 0.00000000
294 1822.581 0.00000000
295 1437.664 0.00000000
296 4242.951 0.58528846
297 4225.814 0.05960726
298 2664.911 0.00001915
299 2507.906 0.00260585
300 2377.292 0.00049989
301 2148.954 0.00571131
302 3830.259 0.05460902
303 3804.837 0.00784944
304 2245.985 0.00225163
305 2117.435 0.00074274
306 1814.585 0.03351198
307 1811.271 0.02170065
308 1726.203 0.05174767
309 1643.235 0.01904394
310 1320.577 0.40048345
311 1652.739 0.00063190
312 1579.788 0.00063515
313 1411.884 0.00005944
314 1014.224 0.09375909
315 1617.755 0.00000000
316 1397.273 0.00000000
317 1012.357 0.00000000
318 3817.644 0.05253526
319 3800.507 0.01817426
320 2239.604 0.00843500
321 2082.598 0.01094289
322 1951.985 0.00000949
323 1723.647 0.04421268
324 1700.184 0.17492834
IR Spectrum
Peak Width (cm-1)

Quote

FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW.