CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-568.928694
Energy at 298.15K	-568.941054
HF Energy	-568.928694
Nuclear repulsion energy	749.096450

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 HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3435	3093	0.00
2	A_g	3424	3083	0.00
3	A_g	3411	3071	0.00
4	A_g	3397	3059	0.00
5	A_g	3384	3047	0.00
6	A_g	1806	1626	0.00
7	A_g	1787	1609	0.00
8	A_g	1770	1593	0.00
9	A_g	1649	1485	0.00
10	A_g	1611	1451	0.00
11	A_g	1482	1335	0.00
12	A_g	1386	1248	0.00
13	A_g	1315	1184	0.00
14	A_g	1291	1163	0.00
15	A_g	1278	1150	0.00
16	A_g	1186	1068	0.00
17	A_g	1124	1012	0.00
18	A_g	1094	985	0.00
19	A_g	998	898	0.00
20	A_g	739	665	0.00
21	A_g	683	615	0.00
22	A_g	324	292	0.00
23	A_g	233	210	0.00
24	A_u	1158	1042	1.10
25	A_u	1143	1029	0.02
26	A_u	1095	986	18.00
27	A_u	984	886	0.03
28	A_u	901	811	133.10
29	A_u	791	712	139.88
30	A_u	625	562	28.60
31	A_u	466	420	0.08
32	A_u	346	312	0.95
33	A_u	71	64	1.83
34	A_u	30	27	0.03
35	B_g	1157	1042	0.00
36	B_g	1143	1029	0.00
37	B_g	1089	980	0.00
38	B_g	985	887	0.00
39	B_g	882	794	0.00
40	B_g	783	705	0.00
41	B_g	552	497	0.00
42	B_g	469	422	0.00
43	B_g	298	269	0.00
44	B_g	122	110	0.00
45	B_u	3435	3093	18.96
46	B_u	3424	3083	48.95
47	B_u	3411	3071	81.68
48	B_u	3397	3059	34.42
49	B_u	3384	3047	0.66
50	B_u	1797	1618	3.14
51	B_u	1774	1598	5.29
52	B_u	1656	1491	45.46
53	B_u	1607	1447	19.95
54	B_u	1477	1330	2.25
55	B_u	1383	1245	10.01
56	B_u	1360	1224	9.87
57	B_u	1301	1171	14.26
58	B_u	1275	1148	14.79
59	B_u	1190	1071	15.21
60	B_u	1124	1012	14.12
61	B_u	1095	986	0.41
62	B_u	892	803	1.97
63	B_u	688	620	0.51
64	B_u	590	532	4.41
65	B_u	564	508	28.78
66	B_u	87	78	1.78

Unscaled Zero Point Vibrational Energy (zpe) 45402.0 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 40880.0 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 HF/SDD

A	B	C
0.09190	0.00964	0.00872

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

Geometric Data calculated at HF/SDD

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.017	0.621
N2	-0.017	-0.621
C3	1.304	1.242
C4	-1.304	-1.242
C5	1.300	2.635
C6	-1.300	-2.635
C7	2.514	0.538
C8	-2.514	-0.538
C9	2.506	3.336
C10	-2.506	-3.336
C11	3.714	1.242
C12	-3.714	-1.242
C13	3.714	2.641
C14	-3.714	-2.641
H15	0.360	3.149
H16	-0.360	-3.149
H17	2.504	-0.532
H18	-2.504	0.532
H19	2.501	4.408
H20	-2.501	-4.408
H21	4.644	0.708
H22	-4.644	-0.708
H23	4.643	3.176
H24	-4.643	-3.176

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		1.2422	1.4288	2.2838	2.3878	3.5123	2.4982	2.7845	3.6832	4.6933	3.7479	4.1701	4.2120	4.9557	2.5508	3.7883	2.7407	2.5230	4.5291	5.6246	4.6270	4.8469	5.2841	6.0112
N2	1.2422		2.2838	1.4288	3.5123	2.3878	2.7845	2.4982	4.6933	3.6832	4.1701	3.7479	4.9557	4.2120	3.7883	2.5508	2.5230	2.7407	5.6246	4.5291	4.8469	4.6270	6.0112	5.2841
C3	1.4288	2.2838		3.6016	1.3932	4.6702	1.3996	4.2130	2.4150	5.9561	2.4092	5.5988	2.7860	6.3444	2.1280	4.6951	2.1411	3.8739	3.3854	6.8119	3.3816	6.2594	3.8583	7.4083
C4	2.2838	1.4288	3.6016		4.6702	1.3932	4.2130	1.3996	5.9561	2.4150	5.5988	2.4092	6.3444	2.7860	4.6951	2.1280	3.8739	2.1411	6.8119	3.3854	6.2594	3.3816	7.4083	3.8583
C5	2.3878	3.5123	1.3932	4.6702		5.8764	2.4229	4.9617	1.3948	7.0811	2.7865	6.3377	2.4133	7.2781	1.0714	6.0170	3.3877	4.3468	2.1418	8.0035	3.8587	6.8195	3.3858	8.3119
C6	3.5123	2.3878	4.6702	1.3932	5.8764		4.9617	2.4229	7.0811	1.3948	6.3377	2.7865	7.2781	2.4133	6.0170	1.0714	4.3468	3.3877	8.0035	2.1418	6.8195	3.8587	8.3119	3.3858
C7	2.4982	2.7845	1.3996	4.2130	2.4229	4.9617		5.1425	2.7985	6.3414	1.3904	6.4772	2.4206	6.9922	3.3846	4.6748	1.0700	5.0183	3.8704	7.0441	2.1361	7.2657	3.3897	8.0633
C8	2.7845	2.4982	4.2130	1.3996	4.9617	2.4229	5.1425		6.3414	2.7985	6.4772	1.3904	6.9922	2.4206	4.6748	3.3846	5.0183	1.0700	7.0441	3.8704	7.2657	2.1361	8.0633	3.3897
C9	3.6832	4.6933	2.4150	5.9561	1.3948	7.0811	2.7985	6.3414		8.3453	2.4181	7.7227	1.3939	8.6259	2.1538	7.0901	3.8684	5.7413	1.0719	9.2223	3.3881	8.2142	2.1428	9.6703
C10	4.6933	3.6832	5.9561	2.4150	7.0811	1.3948	6.3414	2.7985	8.3453		7.7227	2.4181	8.6259	1.3939	7.0901	2.1538	5.7413	3.8684	9.2223	1.0719	8.2142	3.3881	9.6703	2.1428
C11	3.7479	4.1701	2.4092	5.5988	2.7865	6.3377	1.3904	6.4772	2.4181	7.7227		7.8314	1.3990	8.3807	3.8577	5.9892	2.1468	6.2579	3.3910	8.3990	1.0722	8.5817	2.1461	9.4522
C12	4.1701	3.7479	5.5988	2.4092	6.3377	2.7865	6.4772	1.3904	7.7227	2.4181	7.8314		8.3807	1.3990	5.9892	3.8577	6.2579	2.1468	8.3990	3.3910	8.5817	1.0722	9.4522	2.1461
C13	4.2120	4.9557	2.7860	6.3444	2.4133	7.2781	2.4206	6.9922	1.3939	8.6259	1.3990	8.3807		9.1135	3.3916	7.0790	3.3954	6.5654	2.1437	9.3973	2.1447	9.0032	1.0723	10.1815
C14	4.9557	4.2120	6.3444	2.7860	7.2781	2.4133	6.9922	2.4206	8.6259	1.3939	8.3807	1.3990	9.1135		7.0790	3.3916	6.5654	3.3954	9.3973	2.1437	9.0032	2.1447	10.1815	1.0723
H15	2.5508	3.7883	2.1280	4.6951	1.0714	6.0170	3.3846	4.6748	2.1538	7.0901	3.8577	5.9892	3.3916	7.0790		6.3382	4.2593	3.8795	2.4839	8.0805	4.9299	6.3176	4.2824	8.0642
H16	3.7883	2.5508	4.6951	2.1280	6.0170	1.0714	4.6748	3.3846	7.0901	2.1538	5.9892	3.8577	7.0790	3.3916	6.3382		3.8795	4.2593	8.0805	2.4839	6.3176	4.9299	8.0642	4.2824
H17	2.7407	2.5230	2.1411	3.8739	3.3877	4.3468	1.0700	5.0183	3.8684	5.7413	2.1468	6.2579	3.3954	6.5654	4.2593	3.8795		5.1197	4.9404	6.3305	2.4731	7.1498	4.2808	7.6201
H18	2.5230	2.7407	3.8739	2.1411	4.3468	3.3877	5.0183	1.0700	5.7413	3.8684	6.2579	2.1468	6.5654	3.3954	3.8795	4.2593	5.1197		6.3305	4.9404	7.1498	2.4731	7.6201	4.2808
H19	4.5291	5.6246	3.3854	6.8119	2.1418	8.0035	3.8704	7.0441	1.0719	9.2223	3.3910	8.3990	2.1437	9.3973	2.4839	8.0805	4.9404	6.3305		10.1368	4.2759	8.7877	2.4707	10.4191
H20	5.6246	4.5291	6.8119	3.3854	8.0035	2.1418	7.0441	3.8704	9.2223	1.0719	8.3990	3.3910	9.3973	2.1437	8.0805	2.4839	6.3305	4.9404	10.1368		8.7877	4.2759	10.4191	2.4707
H21	4.6270	4.8469	3.3816	6.2594	3.8587	6.8195	2.1361	7.2657	3.3881	8.2142	1.0722	8.5817	2.1447	9.0032	4.9299	6.3176	2.4731	7.1498	4.2759	8.7877		9.3946	2.4682	10.0659
H22	4.8469	4.6270	6.2594	3.3816	6.8195	3.8587	7.2657	2.1361	8.2142	3.3881	8.5817	1.0722	9.0032	2.1447	6.3176	4.9299	7.1498	2.4731	8.7877	4.2759	9.3946		10.0659	2.4682
H23	5.2841	6.0112	3.8583	7.4083	3.3858	8.3119	3.3897	8.0633	2.1428	9.6703	2.1461	9.4522	1.0723	10.1815	4.2824	8.0642	4.2808	7.6201	2.4707	10.4191	2.4682	10.0659		11.2503
H24	6.0112	5.2841	7.4083	3.8583	8.3119	3.3858	8.0633	3.3897	9.6703	2.1428	9.4522	2.1461	10.1815	1.0723	8.0642	4.2824	7.6201	4.2808	10.4191	2.4707	10.0659	2.4682	11.2503

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	117.362	N1	C3	C5	115.582
N1	C3	C7	124.076	N2	N1	C3	117.362
N2	C4	C6	115.582	N2	C4	C8	124.076
C3	C5	C9	120.039	C3	C5	H15	118.824
C3	C7	C11	119.420	C3	C7	H17	119.620
C4	C6	C10	120.039	C4	C6	H16	118.824
C4	C8	C12	119.420	C4	C8	H18	119.620
C5	C3	C7	120.343	C5	C9	C13	119.850
C5	C9	H19	119.947	C6	C4	C8	120.343
C6	C10	C14	119.850	C6	C10	H20	119.947
C7	C11	C13	120.404	C7	C11	H21	119.754
C8	C12	C14	120.404	C8	C12	H22	119.754
C9	C5	H15	121.137	C9	C13	C11	119.944
C9	C13	H23	120.086	C10	C6	H16	121.137
C10	C14	C12	119.944	C10	C14	H24	120.086
C11	C7	H17	120.960	C11	C13	H23	119.969
C12	C8	H18	120.960	C12	C14	H24	119.969
C13	C9	H19	120.203	C13	C11	H21	119.842
C14	C10	H20	120.203	C14	C12	H22	119.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	N	-0.194
2	N	-0.194
3	C	0.242
4	C	0.242
5	C	-0.313
6	C	-0.313
7	C	-0.256
8	C	-0.256
9	C	-0.207
10	C	-0.207
11	C	-0.208
12	C	-0.208
13	C	-0.218
14	C	-0.218
15	H	0.239
16	H	0.239
17	H	0.263
18	H	0.263
19	H	0.218
20	H	0.218
21	H	0.216
22	H	0.216
23	H	0.218
24	H	0.218

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	-67.398	4.911	0.000
y	4.911	-70.015	0.000
z	0.000	0.000	-90.633

Traceless
	x	y	z
x	12.926	4.911	0.000
y	4.911	9.001	0.000
z	0.000	0.000	-21.927

Polar
3z²-r²	-43.854
x²-y²	2.617
xy	4.911
xz	0.000
yz	0.000

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

	x	y	z
x	28.228	7.688	0.000
y	7.688	26.769	0.000
z	0.000	0.000	7.812

<r²> (average value of r²) Å²

<r²>	1108.799
(<r²>)^1/2	33.299

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HF/SDD

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: HF/SDD

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)