CCCBDB calculation results Page

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

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-572.712205
Energy at 298.15K	-572.723537
HF Energy	-572.712205
Nuclear repulsion energy	752.667850

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 B3PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3221	3106	0.00
2	A_g	3209	3095	0.00
3	A_g	3200	3086	0.00
4	A_g	3190	3076	0.00
5	A_g	3180	3066	0.00
6	A_g	1657	1598	0.00
7	A_g	1640	1581	0.00
8	A_g	1567	1511	0.00
9	A_g	1508	1454	0.00
10	A_g	1485	1432	0.00
11	A_g	1371	1322	0.00
12	A_g	1338	1291	0.00
13	A_g	1212	1169	0.00
14	A_g	1184	1142	0.00
15	A_g	1164	1122	0.00
16	A_g	1099	1060	0.00
17	A_g	1045	1008	0.00
18	A_g	1019	983	0.00
19	A_g	942	909	0.00
20	A_g	685	661	0.00
21	A_g	625	603	0.00
22	A_g	308	297	0.00
23	A_g	223	215	0.00
24	A_u	987	952	0.40
25	A_u	976	941	0.04
26	A_u	944	911	8.30
27	A_u	858	827	0.08
28	A_u	786	758	98.64
29	A_u	672	648	64.57
30	A_u	547	527	9.91
31	A_u	411	397	0.00
32	A_u	304	294	0.64
33	A_u	63	60	1.46
34	A_u	23	22	0.06
35	B_g	987	952	0.00
36	B_g	974	939	0.00
37	B_g	941	907	0.00
38	B_g	859	828	0.00
39	B_g	768	741	0.00
40	B_g	652	629	0.00
41	B_g	480	463	0.00
42	B_g	414	400	0.00
43	B_g	250	241	0.00
44	B_g	96	93	0.00
45	B_u	3221	3106	9.84
46	B_u	3209	3094	26.70
47	B_u	3200	3085	28.32
48	B_u	3190	3076	15.75
49	B_u	3180	3066	2.45
50	B_u	1650	1591	2.86
51	B_u	1634	1575	4.48
52	B_u	1521	1467	13.03
53	B_u	1489	1435	13.20
54	B_u	1368	1319	8.70
55	B_u	1333	1285	1.64
56	B_u	1261	1216	22.59
57	B_u	1184	1142	0.45
58	B_u	1175	1133	29.76
59	B_u	1103	1064	16.34
60	B_u	1045	1008	16.77
61	B_u	1019	982	3.13
62	B_u	842	812	0.57
63	B_u	632	609	0.61
64	B_u	548	528	4.44
65	B_u	531	512	26.12
66	B_u	84	81	1.95

Unscaled Zero Point Vibrational Energy (zpe) 41738.8 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 40248.7 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 B3PW91/TZVP

A	B	C
0.09200	0.00982	0.00887

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.001	0.623
N2	0.001	-0.623
C3	1.278	1.227
C4	-1.278	-1.227
C5	1.284	2.621
C6	-1.284	-2.621
C7	2.486	0.523
C8	-2.486	-0.523
C9	2.486	3.313
C10	-2.486	-3.313
C11	3.681	1.220
C12	-3.681	-1.220
C13	3.686	2.614
C14	-3.686	-2.614
H15	0.332	3.141
H16	-0.332	-3.141
H17	2.461	-0.559
H18	-2.461	0.559
H19	2.487	4.397
H20	-2.487	-4.397
H21	4.620	0.677
H22	-4.620	-0.677
H23	4.628	3.152
H24	-4.628	-3.152

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		1.2465	1.4144	2.2482	2.3754	3.4888	2.4893	2.7369	3.6638	4.6554	3.7305	4.1160	4.1905	4.9052	2.5395	3.7786	2.7316	2.4613	4.5207	5.6025	4.6217	4.7988	5.2745	5.9714
N2	1.2465		2.2482	1.4144	3.4888	2.3754	2.7369	2.4893	4.6554	3.6638	4.1160	3.7305	4.9052	4.1905	3.7786	2.5395	2.4613	2.7316	5.6025	4.5207	4.7988	4.6217	5.9714	5.2745
C3	1.4144	2.2482		3.5434	1.3942	4.6229	1.3983	4.1512	2.4109	5.8978	2.4035	5.5301	2.7792	6.2768	2.1345	4.6552	2.1426	3.7986	3.3931	6.7685	3.3875	6.1980	3.8635	7.3521
C4	2.2482	1.4144	3.5434		4.6229	1.3942	4.1512	1.3983	5.8978	2.4109	5.5301	2.4035	6.2768	2.7792	4.6552	2.1345	3.7986	2.1426	6.7685	3.3931	6.1980	3.3875	7.3521	3.8635
C5	2.3754	3.4888	1.3942	4.6229		5.8373	2.4182	4.9091	1.3876	7.0307	2.7774	6.2773	2.4028	7.2186	1.0839	5.9843	3.3913	4.2754	2.1456	7.9675	3.8620	6.7627	3.3862	8.2627
C6	3.4888	2.3754	4.6229	1.3942	5.8373		4.9091	2.4182	7.0307	1.3876	6.2773	2.7774	7.2186	2.4028	5.9843	1.0839	4.2754	3.3913	7.9675	2.1456	6.7627	3.8620	8.2627	3.3862
C7	2.4893	2.7369	1.3983	4.1512	2.4182	4.9091		5.0814	2.7900	6.2805	1.3833	6.4092	2.4107	6.9241	3.3898	4.6227	1.0825	4.9478	3.8741	6.9964	2.1397	7.2072	3.3904	8.0073
C8	2.7369	2.4893	4.1512	1.3983	4.9091	2.4182	5.0814		6.2805	2.7900	6.4092	1.3833	6.9241	2.4107	4.6227	3.3898	4.9478	1.0825	6.9964	3.8741	7.2072	2.1397	8.0073	3.3904
C9	3.6638	4.6554	2.4109	5.8978	1.3876	7.0307	2.7900	6.2805		8.2848	2.4107	7.6543	1.3890	8.5577	2.1609	7.0427	3.8723	5.6627	1.0841	9.1756	3.3919	8.1502	2.1479	9.6129
C10	4.6554	3.6638	5.8978	2.4109	7.0307	1.3876	6.2805	2.7900	8.2848		7.6543	2.4107	8.5577	1.3890	7.0427	2.1609	5.6627	3.8723	9.1756	1.0841	8.1502	3.3919	9.6129	2.1479
C11	3.7305	4.1160	2.4035	5.5301	2.7774	6.2773	1.3833	6.4092	2.4107	7.6543		7.7564	1.3943	8.3055	3.8610	5.9265	2.1568	6.1783	3.3946	8.3430	1.0845	8.5157	2.1513	9.3891
C12	4.1160	3.7305	5.5301	2.4035	6.2773	2.7774	6.4092	1.3833	7.6543	2.4107	7.7564		8.3055	1.3943	5.9265	3.8610	6.1783	2.1568	8.3430	3.3946	8.5157	1.0845	9.3891	2.1513
C13	4.1905	4.9052	2.7792	6.2768	2.4028	7.2186	2.4107	6.9241	1.3890	8.5577	1.3943	8.3055		9.0382	3.3952	7.0190	3.4011	6.4822	2.1489	9.3421	2.1505	8.9349	1.0843	10.1178
C14	4.9052	4.1905	6.2768	2.7792	7.2186	2.4028	6.9241	2.4107	8.5577	1.3890	8.3055	1.3943	9.0382		7.0190	3.3952	6.4822	3.4011	9.3421	2.1489	8.9349	2.1505	10.1178	1.0843
H15	2.5395	3.7786	2.1345	4.6552	1.0839	5.9843	3.3898	4.6227	2.1609	7.0427	3.8610	5.9265	3.3952	7.0190		6.3166	4.2686	3.8041	2.4947	8.0482	4.9455	6.2533	4.2958	8.0124
H16	3.7786	2.5395	4.6552	2.1345	5.9843	1.0839	4.6227	3.3898	7.0427	2.1609	5.9265	3.8610	7.0190	3.3952	6.3166		3.8041	4.2686	8.0482	2.4947	6.2533	4.9455	8.0124	4.2958
H17	2.7316	2.4613	2.1426	3.7986	3.3913	4.2754	1.0825	4.9478	3.8723	5.6627	2.1568	6.1783	3.4011	6.4822	4.2686	3.8041		5.0483	4.9564	6.2630	2.4876	7.0828	4.2967	7.5487
H18	2.4613	2.7316	3.7986	2.1426	4.2754	3.3913	4.9478	1.0825	5.6627	3.8723	6.1783	2.1568	6.4822	3.4011	3.8041	4.2686	5.0483		6.2630	4.9564	7.0828	2.4876	7.5487	4.2967
H19	4.5207	5.6025	3.3931	6.7685	2.1456	7.9675	3.8741	6.9964	1.0841	9.1756	3.3946	8.3430	2.1489	9.3421	2.4947	8.0482	4.9564	6.2630		10.1043	4.2885	8.7332	2.4768	10.3738
H20	5.6025	4.5207	6.7685	3.3931	7.9675	2.1456	6.9964	3.8741	9.1756	1.0841	8.3430	3.3946	9.3421	2.1489	8.0482	2.4947	6.2630	4.9564	10.1043		8.7332	4.2885	10.3738	2.4768
H21	4.6217	4.7988	3.3875	6.1980	3.8620	6.7627	2.1397	7.2072	3.3919	8.1502	1.0845	8.5157	2.1505	8.9349	4.9455	6.2533	2.4876	7.0828	4.2885	8.7332		9.3394	2.4746	10.0095
H22	4.7988	4.6217	6.1980	3.3875	6.7627	3.8620	7.2072	2.1397	8.1502	3.3919	8.5157	1.0845	8.9349	2.1505	6.2533	4.9455	7.0828	2.4876	8.7332	4.2885	9.3394		10.0095	2.4746
H23	5.2745	5.9714	3.8635	7.3521	3.3862	8.2627	3.3904	8.0073	2.1479	9.6129	2.1513	9.3891	1.0843	10.1178	4.2958	8.0124	4.2967	7.5487	2.4768	10.3738	2.4746	10.0095		11.1984
H24	5.9714	5.2745	7.3521	3.8635	8.2627	3.3862	8.0073	3.3904	9.6129	2.1479	9.3891	2.1513	10.1178	1.0843	8.0124	4.2958	7.5487	4.2967	10.3738	2.4768	10.0095	2.4746	11.1984

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.180	N1	C3	C5	115.509
N1	C3	C7	124.504	N2	N1	C3	115.180
N2	C4	C6	115.509	N2	C4	C8	124.504
C3	C5	C9	120.149	C3	C5	H15	118.406
C3	C7	C11	119.552	C3	C7	H17	118.911
C4	C6	C10	120.149	C4	C6	H16	118.406
C4	C8	C12	119.552	C4	C8	H18	118.911
C5	C3	C7	119.988	C5	C9	C13	119.855
C5	C9	H19	119.977	C6	C4	C8	119.988
C6	C10	C14	119.855	C6	C10	H20	119.977
C7	C11	C13	120.431	C7	C11	H21	119.743
C8	C12	C14	120.431	C8	C12	H22	119.743
C9	C5	H15	121.446	C9	C13	C11	120.027
C9	C13	H23	120.050	C10	C6	H16	121.446
C10	C14	C12	120.027	C10	C14	H24	120.050
C11	C7	H17	121.537	C11	C13	H23	119.923
C12	C8	H18	121.537	C12	C14	H24	119.923
C13	C9	H19	120.168	C13	C11	H21	119.827
C14	C10	H20	120.168	C14	C12	H22	119.827

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	N	0.051
2	N	0.051
3	C	-0.078
4	C	-0.078
5	C	-0.157
6	C	-0.157
7	C	-0.143
8	C	-0.143
9	C	-0.089
10	C	-0.089
11	C	-0.081
12	C	-0.081
13	C	-0.110
14	C	-0.110
15	H	0.119
16	H	0.119
17	H	0.133
18	H	0.133
19	H	0.117
20	H	0.117
21	H	0.119
22	H	0.119
23	H	0.120
24	H	0.120

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	-66.339	4.966	0.000
y	4.966	-68.852	0.000
z	0.000	0.000	-86.805

Traceless
	x	y	z
x	11.490	4.966	0.000
y	4.966	7.720	0.000
z	0.000	0.000	-19.210

Polar
3z²-r²	-38.420
x²-y²	2.513
xy	4.966
xz	0.000
yz	0.000

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

	x	y	z
x	35.287	10.793	0.000
y	10.793	30.973	0.000
z	0.000	0.000	10.984

<r²> (average value of r²) Å²

<r²>	1090.526
(<r²>)^1/2	33.023

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B3PW91/TZVP

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: B3PW91/TZVP

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)