CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_G

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-571.046206
Energy at 298.15K
HF Energy	-569.127873
Nuclear repulsion energy	748.610186

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3286	3091	0.00
2	A_g	3276	3081	0.00
3	A_g	3267	3073	0.00
4	A_g	3258	3064	0.00
5	A_g	3248	3055	0.00
6	A_g	1658	1560	0.00
7	A_g	1650	1552	0.00
8	A_g	1529	1438	0.00
9	A_g	1509	1420	0.00
10	A_g	1483	1395	0.00
11	A_g	1436	1350	0.00
12	A_g	1352	1271	0.00
13	A_g	1225	1152	0.00
14	A_g	1200	1129	0.00
15	A_g	1186	1116	0.00
16	A_g	1110	1044	0.00
17	A_g	1051	989	0.00
18	A_g	1018	957	0.00
19	A_g	935	879	0.00
20	A_g	679	639	0.00
21	A_g	621	584	0.00
22	A_g	306	288	0.00
23	A_g	226	213	0.00
24	A_u	901	847	0.25
25	A_u	892	839	0.68
26	A_u	864	812	0.34
27	A_u	817	769	0.57
28	A_u	720	678	199.30
29	A_u	509	478	11.43
30	A_u	365	343	0.00
31	A_u	304	286	0.96
32	A_u	72	68	1.38
33	A_u	34i	32i	0.00
34	A_u	101i	95i	0.25
35	B_g	900	846	0.00
36	B_g	890	838	0.00
37	B_g	864	813	0.00
38	B_g	818	769	0.00
39	B_g	721	678	0.00
40	B_g	425	400	0.00
41	B_g	361	340	0.00
42	B_g	207	195	0.00
43	B_g	62	58	0.00
44	B_g	147i	139i	0.00
45	B_u	3287	3091	8.75
46	B_u	3276	3081	34.06
47	B_u	3267	3073	25.76
48	B_u	3258	3064	12.77
49	B_u	3248	3055	1.39
50	B_u	1660	1561	2.33
51	B_u	1647	1549	3.68
52	B_u	1536	1444	7.30
53	B_u	1501	1412	11.76
54	B_u	1477	1389	5.58
55	B_u	1347	1267	1.78
56	B_u	1275	1199	24.43
57	B_u	1200	1129	0.36
58	B_u	1194	1123	25.83
59	B_u	1114	1048	11.32
60	B_u	1052	990	16.14
61	B_u	1017	957	5.58
62	B_u	840	790	0.57
63	B_u	628	591	0.55
64	B_u	544	512	3.95
65	B_u	529	498	16.80
66	B_u	87	82	2.00

Unscaled Zero Point Vibrational Energy (zpe) 40950.0 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 38517.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31+G**

A	B	C
0.09067	0.00974	0.00880

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.011	0.639
N2	0.011	-0.639
C3	1.281	1.235
C4	-1.281	-1.235
C5	1.282	2.637
C6	-1.282	-2.637
C7	2.492	0.521
C8	-2.492	-0.521
C9	2.492	3.333
C10	-2.492	-3.333
C11	3.694	1.226
C12	-3.694	-1.226
C13	3.700	2.629
C14	-3.700	-2.629
H15	0.330	3.154
H16	-0.330	-3.154
H17	2.473	-0.560
H18	-2.473	0.560
H19	2.494	4.416
H20	-2.494	-4.416
H21	4.633	0.685
H22	-4.633	-0.685
H23	4.641	3.166
H24	-4.641	-3.166

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24
N1		1.2777	1.4230	2.2640	2.3795	3.5134	2.5058	2.7393	3.6775	4.6833	3.7514	4.1289	4.2110	4.9286	2.5383	3.8063	2.7577	2.4632	4.5323	5.6319	4.6436	4.8077	5.2939	5.9929
N2	1.2777		2.2640	1.4230	3.5134	2.3795	2.7393	2.5058	4.6833	3.6775	4.1289	3.7514	4.9286	4.2110	3.8063	2.5383	2.4632	2.7577	5.6319	4.5323	4.8077	4.6436	5.9929	5.2939
C3	1.4230	2.2640		3.5594	1.4016	4.6433	1.4058	4.1623	2.4223	5.9252	2.4131	5.5512	2.7919	6.3046	2.1419	4.6757	2.1547	3.8141	3.4042	6.7963	3.3963	6.2177	3.8751	7.3786
C4	2.2640	1.4230	3.5594		4.6433	1.4016	4.1623	1.4058	5.9252	2.4223	5.5512	2.4131	6.3046	2.7919	4.6757	2.1419	3.8141	2.1547	6.7963	3.4042	6.2177	3.3963	7.3786	3.8751
C5	2.3795	3.5134	1.4016	4.6433		5.8635	2.4375	4.9210	1.3966	7.0626	2.7948	6.2995	2.4187	7.2490	1.0833	6.0109	3.4116	4.2903	2.1531	7.9999	3.8782	6.7831	3.4010	8.2915
C6	3.5134	2.3795	4.6433	1.4016	5.8635		4.9210	2.4375	7.0626	1.3966	6.2995	2.7948	7.2490	2.4187	6.0109	1.0833	4.2903	3.4116	7.9999	2.1531	6.7831	3.8782	8.2915	3.4010
C7	2.5058	2.7393	1.4058	4.1623	2.4375	4.9210		5.0925	2.8118	6.3010	1.3936	6.4288	2.4294	6.9479	3.4071	4.6339	1.0816	4.9652	3.8949	7.0172	2.1465	7.2263	3.4075	8.0300
C8	2.7393	2.5058	4.1623	1.4058	4.9210	2.4375	5.0925		6.3010	2.8118	6.4288	1.3936	6.9479	2.4294	4.6339	3.4071	4.9652	1.0816	7.0172	3.8949	7.2263	2.1465	8.0300	3.4075
C9	3.6775	4.6833	2.4223	5.9252	1.3966	7.0626	2.8118	6.3010		8.3236	2.4256	7.6852	1.3982	8.5962	2.1698	7.0745	3.8933	5.6868	1.0831	9.2148	3.4052	8.1796	2.1554	9.6499
C10	4.6833	3.6775	5.9252	2.4223	7.0626	1.3966	6.3010	2.8118	8.3236		7.6852	2.4256	8.5962	1.3982	7.0745	2.1698	5.6868	3.8933	9.2148	1.0831	8.1796	3.4052	9.6499	2.1554
C11	3.7514	4.1289	2.4131	5.5512	2.7948	6.2995	1.3936	6.4288	2.4256	7.6852		7.7852	1.4027	8.3393	3.8777	5.9484	2.1643	6.2029	3.4082	8.3745	1.0834	8.5435	2.1582	9.4219
C12	4.1289	3.7514	5.5512	2.4131	6.2995	2.7948	6.4288	1.3936	7.6852	2.4256	7.7852		8.3393	1.4027	5.9484	3.8777	6.2029	2.1643	8.3745	3.4082	8.5435	1.0834	9.4219	2.1582
C13	4.2110	4.9286	2.7919	6.3046	2.4187	7.2490	2.4294	6.9479	1.3982	8.5962	1.4027	8.3393		9.0783	3.4111	7.0489	3.4174	6.5104	2.1561	9.3810	2.1564	8.9676	1.0832	10.1567
C14	4.9286	4.2110	6.3046	2.7919	7.2490	2.4187	6.9479	2.4294	8.5962	1.3982	8.3393	1.4027	9.0783		7.0489	3.4111	6.5104	3.4174	9.3810	2.1561	8.9676	2.1564	10.1567	1.0832
H15	2.5383	3.8063	2.1419	4.6757	1.0833	6.0109	3.4071	4.6339	2.1698	7.0745	3.8777	5.9484	3.4111	7.0489		6.3427	4.2881	3.8187	2.5051	8.0798	4.9611	6.2740	4.3113	8.0407
H16	3.8063	2.5383	4.6757	2.1419	6.0109	1.0833	4.6339	3.4071	7.0745	2.1698	5.9484	3.8777	7.0489	3.4111	6.3427		3.8187	4.2881	8.0798	2.5051	6.2740	4.9611	8.0407	4.3113
H17	2.7577	2.4632	2.1547	3.8141	3.4116	4.2903	1.0816	4.9652	3.8933	5.6868	2.1643	6.2029	3.4174	6.5104	4.2881	3.8187		5.0707	4.9764	6.2877	2.4930	7.1064	4.3110	7.5760
H18	2.4632	2.7577	3.8141	2.1547	4.2903	3.4116	4.9652	1.0816	5.6868	3.8933	6.2029	2.1643	6.5104	3.4174	3.8187	4.2881	5.0707		6.2877	4.9764	7.1064	2.4930	7.5760	4.3110
H19	4.5323	5.6319	3.4042	6.7963	2.1531	7.9999	3.8949	7.0172	1.0831	9.2148	3.4082	8.3745	2.1561	9.3810	2.5051	8.0798	4.9764	6.2877		10.1433	4.3009	8.7639	2.4848	10.4113
H20	5.6319	4.5323	6.7963	3.4042	7.9999	2.1531	7.0172	3.8949	9.2148	1.0831	8.3745	3.4082	9.3810	2.1561	8.0798	2.5051	6.2877	4.9764	10.1433		8.7639	4.3009	10.4113	2.4848
H21	4.6436	4.8077	3.3963	6.2177	3.8782	6.7831	2.1465	7.2263	3.4052	8.1796	1.0834	8.5435	2.1564	8.9676	4.9611	6.2740	2.4930	7.1064	4.3009	8.7639		9.3660	2.4811	10.0414
H22	4.8077	4.6436	6.2177	3.3963	6.7831	3.8782	7.2263	2.1465	8.1796	3.4052	8.5435	1.0834	8.9676	2.1564	6.2740	4.9611	7.1064	2.4930	8.7639	4.3009	9.3660		10.0414	2.4811
H23	5.2939	5.9929	3.8751	7.3786	3.4010	8.2915	3.4075	8.0300	2.1554	9.6499	2.1582	9.4219	1.0832	10.1567	4.3113	8.0407	4.3110	7.5760	2.4848	10.4113	2.4811	10.0414		11.2361
H24	5.9929	5.2939	7.3786	3.8751	8.2915	3.4010	8.0300	3.4075	9.6499	2.1554	9.4219	2.1582	10.1567	1.0832	8.0407	4.3113	7.5760	4.3110	10.4113	2.4848	10.0414	2.4811	11.2361

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.818	N1	C3	C5	114.794
N1	C3	C7	124.701	N2	N1	C3	113.818
N2	C4	C6	114.794	N2	C4	C8	124.701
C3	C5	C9	119.919	C3	C5	H15	118.514
C3	C7	C11	119.087	C3	C7	H17	119.477
C4	C6	C10	119.919	C4	C6	H16	118.514
C4	C8	C12	119.087	C4	C8	H18	119.477
C5	C3	C7	120.505	C5	C9	C13	119.862
C5	C9	H19	119.992	C6	C4	C8	120.505
C6	C10	C14	119.862	C6	C10	H20	119.992
C7	C11	C13	120.634	C7	C11	H21	119.608
C8	C12	C14	120.634	C8	C12	H22	119.608
C9	C5	H15	121.567	C9	C13	C11	119.993
C9	C13	H23	120.066	C10	C6	H16	121.567
C10	C14	C12	119.993	C10	C14	H24	120.066
C11	C7	H17	121.436	C11	C13	H23	119.941
C12	C8	H18	121.436	C12	C14	H24	119.941
C13	C9	H19	120.146	C13	C11	H21	119.758
C14	C10	H20	120.146	C14	C12	H22	119.758

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP2/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C12H10N2 (azobenzene)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)