CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-571.383005
Energy at 298.15K	-571.393716
HF Energy	-569.195002
Nuclear repulsion energy	749.691225

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3249	3077	0.00
2	A_g	3235	3064	0.00
3	A_g	3226	3055	0.00
4	A_g	3217	3047	0.00
5	A_g	3207	3037	0.00
6	A_g	1651	1563	0.00
7	A_g	1642	1555	0.00
8	A_g	1521	1441	0.00
9	A_g	1502	1423	0.00
10	A_g	1476	1398	0.00
11	A_g	1442	1366	0.00
12	A_g	1343	1272	0.00
13	A_g	1223	1158	0.00
14	A_g	1194	1130	0.00
15	A_g	1186	1123	0.00
16	A_g	1104	1046	0.00
17	A_g	1048	993	0.00
18	A_g	1014	961	0.00
19	A_g	938	888	0.00
20	A_g	678	642	0.00
21	A_g	620	587	0.00
22	A_g	307	291	0.00
23	A_g	229	217	0.00
24	A_u	902	854	0.80
25	A_u	879	833	7.63
26	A_u	871	825	0.15
27	A_u	829	785	0.01
28	A_u	746	707	160.88
29	A_u	585	554	36.58
30	A_u	446	423	0.65
31	A_u	395	374	0.03
32	A_u	295	280	0.44
33	A_u	61	58	1.53
34	A_u	7	6	0.03
35	B_g	906	858	0.00
36	B_g	879	833	0.00
37	B_g	868	822	0.00
38	B_g	830	786	0.00
39	B_g	740	701	0.00
40	B_g	509	482	0.00
41	B_g	438	414	0.00
42	B_g	396	375	0.00
43	B_g	234	222	0.00
44	B_g	52	49	0.00
45	B_u	3250	3078	5.15
46	B_u	3235	3063	32.13
47	B_u	3226	3055	31.79
48	B_u	3217	3047	15.64
49	B_u	3207	3037	1.14
50	B_u	1652	1564	1.86
51	B_u	1638	1551	5.48
52	B_u	1527	1446	16.72
53	B_u	1491	1412	20.61
54	B_u	1470	1392	3.17
55	B_u	1340	1269	2.46
56	B_u	1274	1207	25.84
57	B_u	1194	1131	0.16
58	B_u	1189	1126	26.36
59	B_u	1109	1050	14.50
60	B_u	1048	992	17.36
61	B_u	1013	959	7.19
62	B_u	839	795	0.22
63	B_u	627	594	0.53
64	B_u	544	516	3.37
65	B_u	532	504	17.60
66	B_u	89	84	1.82

Unscaled Zero Point Vibrational Energy (zpe) 41414.1 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 39223.3 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=FULL/6-311G*

A	B	C
0.09085	0.00978	0.00883

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.013	0.635
N2	0.013	-0.635
C3	1.272	1.234
C4	-1.272	-1.234
C5	1.275	2.635
C6	-1.275	-2.635
C7	2.484	0.524
C8	-2.484	-0.524
C9	2.484	3.332
C10	-2.484	-3.332
C11	3.686	1.226
C12	-3.686	-1.226
C13	3.691	2.628
C14	-3.691	-2.628
H15	0.319	3.151
H16	-0.319	-3.151
H17	2.459	-0.560
H18	-2.459	0.560
H19	2.484	4.418
H20	-2.484	-4.418
H21	4.626	0.682
H22	-4.626	-0.682
H23	4.635	3.167
H24	-4.635	-3.167

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		1.2699	1.4185	2.2536	2.3788	3.5045	2.4993	2.7285	3.6753	4.6729	3.7460	4.1171	4.2064	4.9164	2.5380	3.7981	2.7458	2.4467	4.5332	5.6247	4.6397	4.7971	5.2927	5.9840
N2	1.2699		2.2536	1.4185	3.5045	2.3788	2.7285	2.4993	4.6729	3.6753	4.1171	3.7460	4.9164	4.2064	3.7981	2.5380	2.4467	2.7458	5.6247	4.5332	4.7971	4.6397	5.9840	5.2927
C3	1.4185	2.2536		3.5453	1.4006	4.6322	1.4043	4.1470	2.4220	5.9123	2.4135	5.5351	2.7914	6.2890	2.1409	4.6650	2.1513	3.7915	3.4066	6.7868	3.3991	6.2018	3.8780	7.3662
C4	2.2536	1.4185	3.5453		4.6322	1.4006	4.1470	1.4043	5.9123	2.4220	5.5351	2.4135	6.2890	2.7914	4.6650	2.1409	3.7915	2.1513	6.7868	3.4066	6.2018	3.3991	7.3662	3.8780
C5	2.3788	3.5045	1.4006	4.6322		5.8539	2.4328	4.9093	1.3955	7.0515	2.7926	6.2859	2.4165	7.2356	1.0864	6.0012	3.4076	4.2710	2.1548	7.9920	3.8793	6.7688	3.4019	8.2811
C6	3.5045	2.3788	4.6322	1.4006	5.8539		4.9093	2.4328	7.0515	1.3955	6.2859	2.7926	7.2356	2.4165	6.0012	1.0864	4.2710	3.4076	7.9920	2.1548	6.7688	3.8793	8.2811	3.4019
C7	2.4993	2.7285	1.4043	4.1470	2.4328	4.9093		5.0764	2.8079	6.2879	1.3923	6.4128	2.4259	6.9325	3.4043	4.6213	1.0844	4.9425	3.8942	7.0072	2.1484	7.2112	3.4076	8.0180
C8	2.7285	2.4993	4.1470	1.4043	4.9093	2.4328	5.0764		6.2879	2.8079	6.4128	1.3923	6.9325	2.4259	4.6213	3.4043	4.9425	1.0844	7.0072	3.8942	7.2112	2.1484	8.0180	3.4076
C9	3.6753	4.6729	2.4220	5.9123	1.3955	7.0515	2.8079	6.2879		8.3111	2.4246	7.6704	1.3976	8.5815	2.1726	7.0624	3.8920	5.6664	1.0864	9.2053	3.4079	8.1642	2.1573	9.6383
C10	4.6729	3.6753	5.9123	2.4220	7.0515	1.3955	6.2879	2.8079	8.3111		7.6704	2.4246	8.5815	1.3976	7.0624	2.1726	5.6664	3.8920	9.2053	1.0864	8.1642	3.4079	9.6383	2.1573
C11	3.7460	4.1171	2.4135	5.5351	2.7926	6.2859	1.3923	6.4128	2.4246	7.6704		7.7688	1.4017	8.3229	3.8786	5.9325	2.1672	6.1806	3.4106	8.3622	1.0867	8.5281	2.1600	9.4088
C12	4.1171	3.7460	5.5351	2.4135	6.2859	2.7926	6.4128	1.3923	7.6704	2.4246	7.7688		8.3229	1.4017	5.9325	3.8786	6.1806	2.1672	8.3622	3.4106	8.5281	1.0867	9.4088	2.1600
C13	4.2064	4.9164	2.7914	6.2890	2.4165	7.2356	2.4259	6.9325	1.3976	8.5815	1.4017	8.3229		9.0619	3.4128	7.0337	3.4180	6.4881	2.1590	9.3690	2.1593	8.9514	1.0866	10.1436
C14	4.9164	4.2064	6.2890	2.7914	7.2356	2.4165	6.9325	2.4259	8.5815	1.3976	8.3229	1.4017	9.0619		7.0337	3.4128	6.4881	3.4180	9.3690	2.1590	8.9514	2.1593	10.1436	1.0866
H15	2.5380	3.7981	2.1409	4.6650	1.0864	6.0012	3.4043	4.6213	2.1726	7.0624	3.8786	5.9325	3.4128	7.0337		6.3342	4.2842	3.7981	2.5091	8.0713	4.9653	6.2561	4.3161	8.0279
H16	3.7981	2.5380	4.6650	2.1409	6.0012	1.0864	4.6213	3.4043	7.0624	2.1726	5.9325	3.8786	7.0337	3.4128	6.3342		3.7981	4.2842	8.0713	2.5091	6.2561	4.9653	8.0279	4.3161
H17	2.7458	2.4467	2.1513	3.7915	3.4076	4.2710	1.0844	4.9425	3.8920	5.6664	2.1672	6.1806	3.4180	6.4881	4.2842	3.7981		5.0436	4.9784	6.2702	2.4979	7.0860	4.3156	7.5571
H18	2.4467	2.7458	3.7915	2.1513	4.2710	3.4076	4.9425	1.0844	5.6664	3.8920	6.1806	2.1672	6.4881	3.4180	3.7981	4.2842	5.0436		6.2702	4.9784	7.0860	2.4979	7.5571	4.3156
H19	4.5332	5.6247	3.4066	6.7868	2.1548	7.9920	3.8942	7.0072	1.0864	9.2053	3.4106	8.3622	2.1590	9.3690	2.5091	8.0713	4.9784	6.2702		10.1372	4.3069	8.7501	2.4880	10.4022
H20	5.6247	4.5332	6.7868	3.4066	7.9920	2.1548	7.0072	3.8942	9.2053	1.0864	8.3622	3.4106	9.3690	2.1590	8.0713	2.5091	6.2702	4.9784	10.1372		8.7501	4.3069	10.4022	2.4880
H21	4.6397	4.7971	3.3991	6.2018	3.8793	6.7688	2.1484	7.2112	3.4079	8.1642	1.0867	8.5281	2.1593	8.9514	4.9653	6.2561	2.4979	7.0860	4.3069	8.7501		9.3522	2.4851	10.0285
H22	4.7971	4.6397	6.2018	3.3991	6.7688	3.8793	7.2112	2.1484	8.1642	3.4079	8.5281	1.0867	8.9514	2.1593	6.2561	4.9653	7.0860	2.4979	8.7501	4.3069	9.3522		10.0285	2.4851
H23	5.2927	5.9840	3.8780	7.3662	3.4019	8.2811	3.4076	8.0180	2.1573	9.6383	2.1600	9.4088	1.0866	10.1436	4.3161	8.0279	4.3156	7.5571	2.4880	10.4022	2.4851	10.0285		11.2263
H24	5.9840	5.2927	7.3662	3.8780	8.2811	3.4019	8.0180	3.4076	9.6383	2.1573	9.4088	2.1600	10.1436	1.0866	8.0279	4.3161	7.5571	4.3156	10.4022	2.4880	10.0285	2.4851	11.2263

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.804	N1	C3	C5	115.093
N1	C3	C7	124.603	N2	N1	C3	113.804
N2	C4	C6	115.093	N2	C4	C8	124.603
C3	C5	C9	120.047	C3	C5	H15	118.274
C3	C7	C11	119.311	C3	C7	H17	119.085
C4	C6	C10	120.047	C4	C6	H16	118.274
C4	C8	C12	119.311	C4	C8	H18	119.085
C5	C3	C7	120.304	C5	C9	C13	119.806
C5	C9	H19	119.989	C6	C4	C8	120.304
C6	C10	C14	119.806	C6	C10	H20	119.989
C7	C11	C13	120.507	C7	C11	H21	119.628
C8	C12	C14	120.507	C8	C12	H22	119.628
C9	C5	H15	121.679	C9	C13	C11	120.025
C9	C13	H23	120.034	C10	C6	H16	121.679
C10	C14	C12	120.025	C10	C14	H24	120.034
C11	C7	H17	121.604	C11	C13	H23	119.940
C12	C8	H18	121.604	C12	C14	H24	119.940
C13	C9	H19	120.205	C13	C11	H21	119.865
C14	C10	H20	120.205	C14	C12	H22	119.865

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)