CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-572.574756
Energy at 298.15K
HF Energy	-572.574756
Nuclear repulsion energy	749.249462

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3159	3115	0.00
2	A_g	3145	3101	0.00
3	A_g	3135	3091	0.00
4	A_g	3124	3080	0.00
5	A_g	3113	3070	0.00
6	A_g	1603	1580	0.00
7	A_g	1586	1563	0.00
8	A_g	1493	1472	0.00
9	A_g	1469	1448	0.00
10	A_g	1426	1406	0.00
11	A_g	1350	1331	0.00
12	A_g	1314	1296	0.00
13	A_g	1183	1166	0.00
14	A_g	1161	1145	0.00
15	A_g	1129	1114	0.00
16	A_g	1078	1063	0.00
17	A_g	1022	1008	0.00
18	A_g	1001	987	0.00
19	A_g	919	906	0.00
20	A_g	673	664	0.00
21	A_g	616	607	0.00
22	A_g	303	299	0.00
23	A_g	222	219	0.00
24	A_u	983	969	0.36
25	A_u	966	952	0.00
26	A_u	930	917	7.25
27	A_u	833	822	0.06
28	A_u	780	769	49.58
29	A_u	686	676	75.54
30	A_u	543	535	13.56
31	A_u	404	399	0.00
32	A_u	295	291	0.65
33	A_u	55	55	1.39
34	A_u	26i	25i	0.04
35	B_g	982	968	0.00
36	B_g	967	953	0.00
37	B_g	924	911	0.00
38	B_g	835	823	0.00
39	B_g	760	749	0.00
40	B_g	682	673	0.00
41	B_g	473	466	0.00
42	B_g	408	402	0.00
43	B_g	239	235	0.00
44	B_g	91	90	0.00
45	B_u	3159	3115	13.97
46	B_u	3145	3101	53.32
47	B_u	3135	3091	52.72
48	B_u	3124	3080	25.48
49	B_u	3113	3070	5.62
50	B_u	1599	1576	5.84
51	B_u	1582	1560	3.85
52	B_u	1484	1464	9.46
53	B_u	1456	1436	11.61
54	B_u	1347	1328	6.97
55	B_u	1310	1292	1.98
56	B_u	1224	1207	15.14
57	B_u	1161	1145	0.53
58	B_u	1152	1136	33.68
59	B_u	1082	1067	13.37
60	B_u	1022	1008	11.89
61	B_u	1001	987	2.52
62	B_u	823	812	0.55
63	B_u	622	613	0.56
64	B_u	540	533	6.88
65	B_u	520	513	24.01
66	B_u	83	82	1.92

Unscaled Zero Point Vibrational Energy (zpe) 40857.3 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 40285.3 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 B97D3/cc-pVTZ

A	B	C
0.09116	0.00973	0.00879

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.000	0.630
N2	-0.000	-0.630
C3	1.284	1.230
C4	-1.284	-1.230
C5	1.293	2.632
C6	-1.293	-2.632
C7	2.500	0.523
C8	-2.500	-0.523
C9	2.500	3.326
C10	-2.500	-3.326
C11	3.700	1.222
C12	-3.700	-1.222
C13	3.706	2.623
C14	-3.706	-2.623
H15	0.339	3.151
H16	-0.339	-3.151
H17	2.476	-0.560
H18	-2.476	0.560
H19	2.502	4.412
H20	-2.502	-4.412
H21	4.641	0.679
H22	-4.641	-0.679
H23	4.649	3.161
H24	-4.649	-3.161

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		1.2608	1.4171	2.2603	2.3826	3.5090	2.5026	2.7536	3.6765	4.6801	3.7470	4.1379	4.2075	4.9313	2.5435	3.7967	2.7471	2.4767	4.5343	5.6290	4.6414	4.8224	5.2935	5.9994
N2	1.2608		2.2603	1.4171	3.5090	2.3826	2.7536	2.5026	4.6801	3.6765	4.1379	3.7470	4.9313	4.2075	3.7967	2.5435	2.4767	2.7471	5.6290	4.5343	4.8224	4.6414	5.9994	5.2935
C3	1.4171	2.2603		3.5559	1.4022	4.6424	1.4064	4.1707	2.4234	5.9224	2.4158	5.5546	2.7938	6.3042	2.1412	4.6719	2.1503	3.8190	3.4074	6.7943	3.4018	6.2252	3.8801	7.3815
C4	2.2603	1.4171	3.5559		4.6424	1.4022	4.1707	1.4064	5.9224	2.4234	5.5546	2.4158	6.3042	2.7938	4.6719	2.1412	3.8190	2.1503	6.7943	3.4074	6.2252	3.4018	7.3815	3.8801
C5	2.3826	3.5090	1.4022	4.6424		5.8644	2.4298	4.9338	1.3927	7.0627	2.7895	6.3072	2.4129	7.2525	1.0857	6.0089	3.4043	4.3003	2.1520	8.0009	3.8761	6.7952	3.3980	8.2987
C6	3.5090	2.3826	4.6424	1.4022	5.8644		4.9338	2.4298	7.0627	1.3927	6.3072	2.7895	7.2525	2.4129	6.0089	1.0857	4.3003	3.4043	8.0009	2.1520	6.7952	3.8761	8.2987	3.3980
C7	2.5026	2.7536	1.4064	4.1707	2.4298	4.9338		5.1089	2.8026	6.3104	1.3884	6.4413	2.4212	6.9580	3.4022	4.6438	1.0839	4.9761	3.8887	7.0271	2.1465	7.2420	3.4026	8.0432
C8	2.7536	2.5026	4.1707	1.4064	4.9338	2.4298	5.1089		6.3104	2.8026	6.4413	1.3884	6.9580	2.4212	4.6438	3.4022	4.9761	1.0839	7.0271	3.8887	7.2420	2.1465	8.0432	3.4026
C9	3.6765	4.6801	2.4234	5.9224	1.3927	7.0627	2.8026	6.3104		8.3217	2.4217	7.6894	1.3954	8.5967	2.1679	7.0721	3.8863	5.6928	1.0860	9.2139	3.4042	8.1878	2.1554	9.6540
C10	4.6801	3.6765	5.9224	2.4234	7.0627	1.3927	6.3104	2.8026	8.3217		7.6894	2.4217	8.5967	1.3954	7.0721	2.1679	5.6928	3.8863	9.2139	1.0860	8.1878	3.4042	9.6540	2.1554
C11	3.7470	4.1379	2.4158	5.5546	2.7895	6.3072	1.3884	6.4413	2.4217	7.6894		7.7932	1.4008	8.3445	3.8748	5.9534	2.1626	6.2110	3.4072	8.3791	1.0866	8.5551	2.1590	9.4300
C12	4.1379	3.7470	5.5546	2.4158	6.3072	2.7895	6.4413	1.3884	7.6894	2.4217	7.7932		8.3445	1.4008	5.9534	3.8748	6.2110	2.1626	8.3791	3.4072	8.5551	1.0866	9.4300	2.1590
C13	4.2075	4.9313	2.7938	6.3042	2.4129	7.2525	2.4212	6.9580	1.3954	8.5967	1.4008	8.3445		9.0803	3.4075	7.0501	3.4128	6.5165	2.1561	9.3823	2.1572	8.9764	1.0863	10.1619
C14	4.9313	4.2075	6.3042	2.7938	7.2525	2.4129	6.9580	2.4212	8.5967	1.3954	8.3445	1.4008	9.0803		7.0501	3.4075	6.5165	3.4128	9.3823	2.1561	8.9764	2.1572	10.1619	1.0863
H15	2.5435	3.7967	2.1412	4.6719	1.0857	6.0089	3.4022	4.6438	2.1679	7.0721	3.8748	5.9534	3.4075	7.0501		6.3387	4.2824	3.8258	2.5033	8.0792	4.9614	6.2831	4.3099	8.0457
H16	3.7967	2.5435	4.6719	2.1412	6.0089	1.0857	4.6438	3.4022	7.0721	2.1679	5.9534	3.8748	7.0501	3.4075	6.3387		3.8258	4.2824	8.0792	2.5033	6.2831	4.9614	8.0457	4.3099
H17	2.7471	2.4767	2.1503	3.8190	3.4043	4.3003	1.0839	4.9761	3.8863	5.6928	2.1626	6.2110	3.4128	6.5165	4.2824	3.8258		5.0766	4.9724	6.2938	2.4952	7.1178	4.3099	7.5848
H18	2.4767	2.7471	3.8190	2.1503	4.3003	3.4043	4.9761	1.0839	5.6928	3.8863	6.2110	2.1626	6.5165	3.4128	3.8258	4.2824	5.0766		6.2938	4.9724	7.1178	2.4952	7.5848	4.3099
H19	4.5343	5.6290	3.4074	6.7943	2.1520	8.0009	3.8887	7.0271	1.0860	9.2139	3.4072	8.3791	2.1561	9.3823	2.5033	8.0792	4.9724	6.2938		10.1440	4.3022	8.7718	2.4849	10.4161
H20	5.6290	4.5343	6.7943	3.4074	8.0009	2.1520	7.0271	3.8887	9.2139	1.0860	8.3791	3.4072	9.3823	2.1561	8.0792	2.5033	6.2938	4.9724	10.1440		8.7718	4.3022	10.4161	2.4849
H21	4.6414	4.8224	3.4018	6.2252	3.8761	6.7952	2.1465	7.2420	3.4042	8.1878	1.0866	8.5551	2.1572	8.9764	4.9614	6.2831	2.4952	7.1178	4.3022	8.7718		9.3812	2.4821	10.0529
H22	4.8224	4.6414	6.2252	3.4018	6.7952	3.8761	7.2420	2.1465	8.1878	3.4042	8.5551	1.0866	8.9764	2.1572	6.2831	4.9614	7.1178	2.4952	8.7718	4.3022	9.3812		10.0529	2.4821
H23	5.2935	5.9994	3.8801	7.3815	3.3980	8.2987	3.4026	8.0432	2.1554	9.6540	2.1590	9.4300	1.0863	10.1619	4.3099	8.0457	4.3099	7.5848	2.4849	10.4161	2.4821	10.0529		11.2445
H24	5.9994	5.2935	7.3815	3.8801	8.2987	3.3980	8.0432	3.4026	9.6540	2.1554	9.4300	2.1590	10.1619	1.0863	8.0457	4.3099	7.5848	4.3099	10.4161	2.4849	10.0529	2.4821	11.2445

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.959	N1	C3	C5	115.653
N1	C3	C7	124.368	N2	N1	C3	115.959
N2	C4	C6	115.653	N2	C4	C8	124.368
C3	C5	C9	120.184	C3	C5	H15	118.464
C3	C7	C11	119.564	C3	C7	H17	119.145
C4	C6	C10	120.184	C4	C6	H16	118.464
C4	C8	C12	119.564	C4	C8	H18	119.145
C5	C3	C7	119.979	C5	C9	C13	119.841
C5	C9	H19	119.916	C6	C4	C8	119.979
C6	C10	C14	119.841	C6	C10	H20	119.916
C7	C11	C13	120.433	C7	C11	H21	119.740
C8	C12	C14	120.433	C8	C12	H22	119.740
C9	C5	H15	121.353	C9	C13	C11	119.999
C9	C13	H23	120.091	C10	C6	H16	121.353
C10	C14	C12	119.999	C10	C14	H24	120.091
C11	C7	H17	121.290	C11	C13	H23	119.910
C12	C8	H18	121.290	C12	C14	H24	119.910
C13	C9	H19	120.243	C13	C11	H21	119.827
C14	C10	H20	120.243	C14	C12	H22	119.827

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.104
2	N	-0.104
3	C	0.102
4	C	0.102
5	C	-0.088
6	C	-0.088
7	C	-0.117
8	C	-0.117
9	C	-0.095
10	C	-0.095
11	C	-0.088
12	C	-0.088
13	C	-0.089
14	C	-0.089
15	H	0.093
16	H	0.093
17	H	0.091
18	H	0.091
19	H	0.098
20	H	0.098
21	H	0.100
22	H	0.100
23	H	0.098
24	H	0.098

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-67.129	5.073	0.000
y	5.073	-69.778	0.000
z	0.000	0.000	-85.843

Traceless
	x	y	z
x	10.682	5.073	0.000
y	5.073	6.708	0.000
z	0.000	0.000	-17.390

Polar
3z²-r²	-34.779
x²-y²	2.649
xy	5.073
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	38.918	12.739	0.000
y	12.739	33.172	0.000
z	0.000	0.000	10.296

<r²> (average value of r²) Å²

<r²>	1100.304
(<r²>)^1/2	33.171

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B97D3/cc-pVTZ

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: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)