CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-572.506962
Energy at 298.15K	-572.518231
HF Energy	-572.506962
Nuclear repulsion energy	753.172252

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3258	3093	0.00
2	A_g	3248	3083	0.00
3	A_g	3238	3074	0.00
4	A_g	3228	3064	0.00
5	A_g	3217	3054	0.00
6	A_g	1690	1605	0.00
7	A_g	1674	1589	0.00
8	A_g	1606	1525	0.00
9	A_g	1528	1451	0.00
10	A_g	1507	1430	0.00
11	A_g	1398	1327	0.00
12	A_g	1340	1272	0.00
13	A_g	1229	1166	0.00
14	A_g	1191	1131	0.00
15	A_g	1174	1114	0.00
16	A_g	1099	1043	0.00
17	A_g	1052	999	0.00
18	A_g	1020	968	0.00
19	A_g	946	898	0.00
20	A_g	677	643	0.00
21	A_g	617	585	0.00
22	A_g	303	288	0.00
23	A_g	211	201	0.00
24	A_u	1015	964	0.86
25	A_u	995	944	0.03
26	A_u	960	911	8.96
27	A_u	869	825	0.01
28	A_u	804	763	63.43
29	A_u	708	672	63.62
30	A_u	562	534	9.26
31	A_u	417	396	0.02
32	A_u	309	293	0.70
33	A_u	64	61	1.27
34	A_u	24	23	0.04
35	B_g	1015	963	0.00
36	B_g	995	945	0.00
37	B_g	955	906	0.00
38	B_g	870	826	0.00
39	B_g	783	744	0.00
40	B_g	701	666	0.00
41	B_g	490	465	0.00
42	B_g	420	399	0.00
43	B_g	257	244	0.00
44	B_g	101	96	0.00
45	B_u	3258	3093	11.26
46	B_u	3248	3083	37.96
47	B_u	3238	3074	42.94
48	B_u	3228	3064	20.33
49	B_u	3217	3054	2.62
50	B_u	1684	1599	2.62
51	B_u	1667	1583	4.79
52	B_u	1541	1463	10.44
53	B_u	1507	1431	12.85
54	B_u	1394	1323	8.86
55	B_u	1334	1267	1.32
56	B_u	1284	1219	24.97
57	B_u	1192	1131	0.18
58	B_u	1177	1117	29.75
59	B_u	1104	1048	12.88
60	B_u	1052	998	14.59
61	B_u	1018	967	4.36
62	B_u	846	803	0.75
63	B_u	624	593	0.84
64	B_u	538	511	1.62
65	B_u	526	499	27.20
66	B_u	54	51	1.69

Unscaled Zero Point Vibrational Energy (zpe) 42246.7 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 40104.8 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 B1B95/6-31G*

A	B	C
0.09192	0.00985	0.00890

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.006	0.625
N2	0.006	-0.625
C3	1.272	1.226
C4	-1.272	-1.226
C5	1.278	2.619
C6	-1.278	-2.619
C7	2.480	0.521
C8	-2.480	-0.521
C9	2.480	3.312
C10	-2.480	-3.312
C11	3.675	1.218
C12	-3.675	-1.218
C13	3.680	2.612
C14	-3.680	-2.612
H15	0.324	3.135
H16	-0.324	-3.135
H17	2.452	-0.561
H18	-2.452	0.561
H19	2.481	4.396
H20	-2.481	-4.396
H21	4.615	0.675
H22	-4.615	-0.675
H23	4.622	3.150
H24	-4.622	-3.150

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		1.2509	1.4121	2.2427	2.3714	3.4851	2.4880	2.7267	3.6604	4.6504	3.7288	4.1063	4.1874	4.8971	2.5314	3.7741	2.7292	2.4466	4.5172	5.5986	4.6210	4.7887	5.2717	5.9633
N2	1.2509		2.2427	1.4121	3.4851	2.3714	2.7267	2.4880	4.6504	3.6604	4.1063	3.7288	4.8971	4.1874	3.7741	2.5314	2.4466	2.7292	5.5986	4.5172	4.7887	4.6210	5.9633	5.2717
C3	1.4121	2.2427		3.5330	1.3938	4.6137	1.3981	4.1387	2.4110	5.8882	2.4033	5.5180	2.7787	6.2653	2.1319	4.6439	2.1409	3.7828	3.3934	6.7597	3.3876	6.1861	3.8631	7.3407
C4	2.2427	1.4121	3.5330		4.6137	1.3938	4.1387	1.3981	5.8882	2.4110	5.5180	2.4033	6.2653	2.7787	4.6439	2.1319	3.7828	2.1409	6.7597	3.3934	6.1861	3.3876	7.3407	3.8631
C5	2.3714	3.4851	1.3938	4.6137		5.8288	2.4183	4.8972	1.3877	7.0217	2.7776	6.2654	2.4024	7.2076	1.0839	5.9734	3.3903	4.2597	2.1461	7.9592	3.8622	6.7508	3.3860	8.2517
C6	3.4851	2.3714	4.6137	1.3938	5.8288		4.8972	2.4183	7.0217	1.3877	6.2654	2.7776	7.2076	2.4024	5.9734	1.0839	4.2597	3.3903	7.9592	2.1461	6.7508	3.8622	8.2517	3.3860
C7	2.4880	2.7267	1.3981	4.1387	2.4183	4.8972		5.0681	2.7911	6.2686	1.3836	6.3962	2.4111	6.9111	3.3882	4.6079	1.0826	4.9318	3.8753	6.9851	2.1404	7.1948	3.3910	7.9945
C8	2.7267	2.4880	4.1387	1.3981	4.8972	2.4183	5.0681		6.2686	2.7911	6.3962	1.3836	6.9111	2.4111	4.6079	3.3882	4.9318	1.0826	6.9851	3.8753	7.1948	2.1404	7.9945	3.3910
C9	3.6604	4.6504	2.4110	5.8882	1.3877	7.0217	2.7911	6.2686		8.2756	2.4119	7.6426	1.3893	8.5467	2.1629	7.0309	3.8734	5.6472	1.0842	9.1670	3.3930	8.1384	2.1481	9.6019
C10	4.6504	3.6604	5.8882	2.4110	7.0217	1.3877	6.2686	2.7911	8.2756		7.6426	2.4119	8.5467	1.3893	7.0309	2.1629	5.6472	3.8734	9.1670	1.0842	8.1384	3.3930	9.6019	2.1481
C11	3.7288	4.1063	2.4033	5.5180	2.7776	6.2654	1.3836	6.3962	2.4119	7.6426		7.7438	1.3948	8.2929	3.8611	5.9114	2.1589	6.1623	3.3959	8.3318	1.0847	8.5035	2.1518	9.3767
C12	4.1063	3.7288	5.5180	2.4033	6.2654	2.7776	6.3962	1.3836	7.6426	2.4119	7.7438		8.2929	1.3948	5.9114	3.8611	6.1623	2.1589	8.3318	3.3959	8.5035	1.0847	9.3767	2.1518
C13	4.1874	4.8971	2.7787	6.2653	2.4024	7.2076	2.4111	6.9111	1.3893	8.5467	1.3948	8.2929		9.0260	3.3962	7.0049	3.4028	6.4658	2.1496	9.3317	2.1510	8.9225	1.0845	10.1058
C14	4.8971	4.1874	6.2653	2.7787	7.2076	2.4024	6.9111	2.4111	8.5467	1.3893	8.2929	1.3948	9.0260		7.0049	3.3962	6.4658	3.4028	9.3317	2.1496	8.9225	2.1510	10.1058	1.0845
H15	2.5314	3.7741	2.1319	4.6439	1.0839	5.9734	3.3882	4.6079	2.1629	7.0309	3.8611	5.9114	3.3962	7.0049		6.3039	4.2648	3.7859	2.4983	8.0371	4.9457	6.2380	4.2976	7.9980
H16	3.7741	2.5314	4.6439	2.1319	5.9734	1.0839	4.6079	3.3882	7.0309	2.1629	5.9114	3.8611	7.0049	3.3962	6.3039		3.7859	4.2648	8.0371	2.4983	6.2380	4.9457	7.9980	4.2976
H17	2.7292	2.4466	2.1409	3.7828	3.3903	4.2597	1.0826	4.9318	3.8734	5.6472	2.1589	6.1623	3.4028	6.4658	4.2648	3.7859		5.0303	4.9575	6.2483	2.4913	7.0674	4.2990	7.5325
H18	2.4466	2.7292	3.7828	2.1409	4.2597	3.3903	4.9318	1.0826	5.6472	3.8734	6.1623	2.1589	6.4658	3.4028	3.7859	4.2648	5.0303		6.2483	4.9575	7.0674	2.4913	7.5325	4.2990
H19	4.5172	5.5986	3.3934	6.7597	2.1461	7.9592	3.8753	6.9851	1.0842	9.1670	3.3959	8.3318	2.1496	9.3317	2.4983	8.0371	4.9575	6.2483		10.0963	4.2897	8.7217	2.4773	10.3633
H20	5.5986	4.5172	6.7597	3.3934	7.9592	2.1461	6.9851	3.8753	9.1670	1.0842	8.3318	3.3959	9.3317	2.1496	8.0371	2.4983	6.2483	4.9575	10.0963		8.7217	4.2897	10.3633	2.4773
H21	4.6210	4.7887	3.3876	6.1861	3.8622	6.7508	2.1404	7.1948	3.3930	8.1384	1.0847	8.5035	2.1510	8.9225	4.9457	6.2380	2.4913	7.0674	4.2897	8.7217		9.3277	2.4750	9.9973
H22	4.7887	4.6210	6.1861	3.3876	6.7508	3.8622	7.1948	2.1404	8.1384	3.3930	8.5035	1.0847	8.9225	2.1510	6.2380	4.9457	7.0674	2.4913	8.7217	4.2897	9.3277		9.9973	2.4750
H23	5.2717	5.9633	3.8631	7.3407	3.3860	8.2517	3.3910	7.9945	2.1481	9.6019	2.1518	9.3767	1.0845	10.1058	4.2976	7.9980	4.2990	7.5325	2.4773	10.3633	2.4750	9.9973		11.1865
H24	5.9633	5.2717	7.3407	3.8631	8.2517	3.3860	7.9945	3.3910	9.6019	2.1481	9.3767	2.1518	10.1058	1.0845	7.9980	4.2976	7.5325	4.2990	10.3633	2.4773	9.9973	2.4750	11.1865

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.605	N1	C3	C5	115.378
N1	C3	C7	124.592	N2	N1	C3	114.605
N2	C4	C6	115.378	N2	C4	C8	124.592
C3	C5	C9	120.179	C3	C5	H15	118.190
C3	C7	C11	119.526	C3	C7	H17	118.768
C4	C6	C10	120.179	C4	C6	H16	118.190
C4	C8	C12	119.526	C4	C8	H18	118.768
C5	C3	C7	120.030	C5	C9	C13	119.794
C5	C9	H19	120.007	C6	C4	C8	120.030
C6	C10	C14	119.794	C6	C10	H20	120.007
C7	C11	C13	120.406	C7	C11	H21	119.772
C8	C12	C14	120.406	C8	C12	H22	119.772
C9	C5	H15	121.631	C9	C13	C11	120.064
C9	C13	H23	120.026	C10	C6	H16	121.631
C10	C14	C12	120.064	C10	C14	H24	120.026
C11	C7	H17	121.706	C11	C13	H23	119.910
C12	C8	H18	121.706	C12	C14	H24	119.910
C13	C9	H19	120.199	C13	C11	H21	119.822
C14	C10	H20	120.199	C14	C12	H22	119.822

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.301
2	N	-0.301
3	C	0.231
4	C	0.231
5	C	-0.154
6	C	-0.154
7	C	-0.131
8	C	-0.131
9	C	-0.169
10	C	-0.169
11	C	-0.178
12	C	-0.178
13	C	-0.144
14	C	-0.144
15	H	0.171
16	H	0.171
17	H	0.185
18	H	0.185
19	H	0.164
20	H	0.164
21	H	0.164
22	H	0.164
23	H	0.163
24	H	0.163

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	-64.987	4.928	0.000
y	4.928	-67.470	0.000
z	0.000	0.000	-84.799

Traceless
	x	y	z
x	11.148	4.928	0.000
y	4.928	7.422	0.000
z	0.000	0.000	-18.570

Polar
3z²-r²	-37.140
x²-y²	2.484
xy	4.928
xz	0.000
yz	0.000

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

	x	y	z
x	33.035	10.379	0.000
y	10.379	28.965	0.000
z	0.000	0.000	6.684

<r²> (average value of r²) Å²

<r²>	1086.456
(<r²>)^1/2	32.961

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)