WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) DIIS OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Connectivity int=ultrafine FREQ=(anharmonic,vibrot,readanharm)
Stoichiometry	C2H3N3
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-242.32600492 Hartree
ZPE	0.059569 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-242.262955 Hartree
Enthalpy	-242.262011 Hartree
Free Energy	-242.292684 Hartree
Cv	12.039 cal/mol-K
Entropy	64.557 cal/mol-K
Dipole Moment	2.8633 Debye
Server	default (4042491)
CPU time	21902.6 sec

Geometry Sequence Energies

Step	Energy
0	-242.273891317
1	-242.291489573
2	-242.315592941
3	-242.325224848
4	-242.326022010
5	-242.326095263
6	-242.326096957
7	-242.326097023
8	-242.326097027
9	-242.326097027
10	-242.326097027
11	-242.326097027
12	-242.326097027
Animation speed
Loop	None Loop Cycle

Rotational Constants

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	535.0293	77.0236
2	A"	679.2434	1.4940
3	A"	698.8668	42.7069
4	A"	855.4004	19.7409
5	A"	904.5967	9.4582
6	A'	963.1742	5.3901
7	A'	992.1012	18.5173
8	A'	1071.6960	36.6495
9	A'	1134.6833	16.4708
10	A'	1174.4318	14.8974
11	A'	1275.6931	0.3094
12	A'	1313.9255	23.2981
13	A'	1384.2071	10.9477
14	A'	1461.8436	21.5417
15	A'	1548.1505	26.0374
16	A'	3248.0826	1.2802
17	A'	3254.8014	1.5002
18	A'	3651.9659	81.1820
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Anharmonic Vibrational Modes

Mode	Frequency (cm-1)	IR Intensity
1	3487.610	66.47468319
2	3129.469	1.51327351
3	3122.479	2.51354515
4	1509.162	21.36741560
5	1417.807	20.37861401
6	1350.567	7.79459301
7	1280.611	21.19808663
8	1250.519	0.45974591
9	1147.788	19.05325276
10	1104.753	203.98567290
11	1454.327	879701.02381781
12	976.466	18.03895440
13	949.570	4.42295724
14	887.295	9.23045488
15	841.310	19.43220671
16	686.617	40.74591241
17	665.007	1.79964698
18	536.069	76.02554652
19	6836.273	4.02951996
20	6182.315	0.95755846
21	6142.074	0.31733944
22	3012.183	0.33859540
23	2820.348	0.42184799
24	2696.999	0.44607192
25	2555.056	0.05393222
26	2498.088	0.06935716
27	2289.157	0.02225930
28	2204.571	0.11864053
29	2901.957	0.49639691
30	1951.452	0.03140738
31	1898.465	0.09389853
32	1769.479	2.72976395
33	1679.025	5.20463646
34	1375.996	0.29212194
35	1328.310	0.43629415
36	676.100	6177.79106490
37	6906.767	0.01003299
38	6900.048	0.02333307
39	6502.884	0.53040192
40	5200.116	0.10162351
41	4802.952	0.07457092
42	4796.233	0.11888649
43	5113.809	0.18316515
44	4716.645	0.02380811
45	4709.926	0.00895459
46	3009.994	0.35179777
47	5036.173	0.07674918
48	4639.008	0.00174822
49	4632.290	0.52908164
50	2932.358	0.76779120
51	2846.051	0.23169151
52	4965.891	0.02011436
53	4568.727	0.67731523
54	4562.008	0.06862225
55	2862.076	0.01999716
56	2775.769	0.03786692
57	2698.133	0.31084367
58	4927.659	0.07064754
59	4530.494	0.07850053
60	4523.776	0.21213327
61	2823.844	0.03258900
62	2737.537	0.59673305
63	2659.900	0.16701564
64	2589.619	0.51824763
65	4826.398	0.08011991
66	4429.233	0.41511326
67	4422.514	0.06025592
68	2722.582	0.04693060
69	2636.275	0.25433802
70	2558.639	0.33766999
71	2488.357	0.34743800
72	2450.125	0.05943382
73	4786.649	0.21076015
74	4389.485	0.02683067
75	4382.766	0.15935931
76	2682.834	0.15511946
77	2596.527	1.14383760
78	2518.890	0.66262070
79	2448.609	0.15700228
80	2410.376	0.02658837
81	2309.115	0.52231232
82	4723.662	0.42466391
83	4326.497	0.02250130
84	4319.779	0.08153191
85	2619.847	0.02483271
86	2533.540	0.34598544
87	2455.903	0.05862872
88	2385.622	0.21702560
89	2347.389	0.51118987
90	2246.128	0.51445882
91	2206.379	0.13097682
92	4644.067	0.75730110
93	4246.903	0.05805324
94	4240.184	0.15511237
95	2540.252	0.01613824
96	2453.945	0.06373611
97	2376.308	0.02998842
98	2306.027	0.12375167
99	2267.794	0.13731606
100	2166.533	0.06136103
101	2126.785	0.01160699
102	2063.797	0.15676817
103	4615.140	0.00906348
104	4217.976	0.05608109
105	4211.257	0.27807975
106	2511.325	0.10804462
107	2425.018	0.21264466
108	2347.381	0.02951815
109	2277.100	0.09385662
110	2238.867	0.01458195
111	2137.606	0.01472461
112	2097.858	0.14372900
113	2034.870	0.00385236
114	1955.275	0.05184384
115	4556.563	0.00285350
116	4159.398	0.02894139
117	4152.679	0.00499398
118	2452.747	0.03650671
119	2366.440	0.00309635
120	2288.804	0.01549715
121	2218.522	0.14156109
122	2180.290	0.02011349
123	2079.028	0.01734098
124	2039.280	0.00232230
125	1976.293	0.01280689
126	1896.698	0.00003176
127	1867.771	0.00127703
128	4507.366	0.00450064
129	4110.202	0.00196924
130	4103.483	0.01112507
131	2403.551	0.05368136
132	2317.244	0.01534204
133	2239.607	0.18800291
134	2169.326	0.00759958
135	2131.094	0.04018082
136	2029.832	0.02285978
137	1990.084	0.03675428
138	1927.096	0.03067318
139	1847.502	0.00535319
140	1818.575	0.00527556
141	1759.997	0.26940762
142	4350.833	0.01623019
143	3953.668	0.00064201
144	3946.949	0.00034868
145	2247.017	0.00000237
146	2160.710	0.00012060
147	2083.074	0.00178128
148	2012.792	0.02987609
149	1974.560	0.00018047
150	1873.299	0.01708752
151	1833.550	0.00038784
152	1770.563	0.00000194
153	1690.968	0.00576424
154	1662.041	0.02199771
155	1603.463	0.16299820
156	1554.267	2.79546332
157	4331.209	0.15828039
158	3934.045	0.00005554
159	3927.326	0.00054200
160	2227.394	0.00575173
161	2141.087	0.00336173
162	2063.450	0.04563381
163	1993.169	0.00100781
164	1954.936	0.01414774
165	1853.675	0.00433175
166	1813.927	0.00083448
167	1750.939	0.00764833
168	1671.345	0.03085614
169	1642.418	0.00611552
170	1583.840	0.48282183
171	1534.644	0.14321528
172	1378.110	0.53864155
173	4186.995	0.75826554
174	3789.831	0.00006827
175	3783.112	0.00120732
176	2083.180	0.00424570
177	1996.873	0.00371908
178	1919.236	0.01872752
179	1848.955	0.02150571
180	1810.722	0.00146904
181	1709.461	0.00195811
182	1669.713	0.00625460
183	1606.725	0.02935209
184	1527.131	0.01537440
185	1498.204	0.00098631
186	1439.626	0.03989860
187	1390.430	0.85505444
188	1233.896	0.11211939
189	1214.273	1.86877921
IR Spectrum
Peak Width (cm-1)

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