CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-569.202727
Energy at 298.15K	-569.214937
HF Energy	-569.202727
Nuclear repulsion energy	755.370151

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3399	3074	0.00
2	A_g	3374	3052	0.00
3	A_g	3362	3041	0.00
4	A_g	3349	3029	0.00
5	A_g	3336	3017	0.00
6	A_g	1876	1697	0.00
7	A_g	1789	1618	0.00
8	A_g	1775	1606	0.00
9	A_g	1651	1493	0.00
10	A_g	1612	1458	0.00
11	A_g	1464	1324	0.00
12	A_g	1350	1220	0.00
13	A_g	1305	1180	0.00
14	A_g	1276	1154	0.00
15	A_g	1215	1099	0.00
16	A_g	1168	1056	0.00
17	A_g	1116	1009	0.00
18	A_g	1087	983	0.00
19	A_g	1003	907	0.00
20	A_g	732	662	0.00
21	A_g	673	608	0.00
22	A_g	326	295	0.00
23	A_g	240	217	0.00
24	A_u	1120	1013	1.01
25	A_u	1103	998	0.00
26	A_u	1061	959	12.27
27	A_u	951	860	0.02
28	A_u	875	791	89.06
29	A_u	768	695	98.70
30	A_u	614	555	18.66
31	A_u	459	415	0.05
32	A_u	342	309	0.48
33	A_u	70	64	1.33
34	A_u	22	20	0.01
35	B_g	1120	1013	0.00
36	B_g	1104	998	0.00
37	B_g	1055	954	0.00
38	B_g	952	861	0.00
39	B_g	854	772	0.00
40	B_g	760	688	0.00
41	B_g	539	487	0.00
42	B_g	462	417	0.00
43	B_g	282	255	0.00
44	B_g	103	93	0.00
45	B_u	3399	3074	7.64
46	B_u	3374	3051	41.30
47	B_u	3362	3040	93.66
48	B_u	3349	3029	38.38
49	B_u	3336	3017	0.68
50	B_u	1796	1625	4.32
51	B_u	1777	1607	5.69
52	B_u	1657	1499	38.52
53	B_u	1608	1454	17.02
54	B_u	1457	1318	3.03
55	B_u	1361	1231	1.40
56	B_u	1335	1207	9.42
57	B_u	1275	1153	11.07
58	B_u	1208	1093	23.96
59	B_u	1170	1059	3.13
60	B_u	1116	1009	8.97
61	B_u	1085	981	1.03
62	B_u	892	806	2.46
63	B_u	678	613	0.53
64	B_u	584	529	3.90
65	B_u	566	512	25.81
66	B_u	92	83	1.70

Unscaled Zero Point Vibrational Energy (zpe) 44784.5 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 40503.1 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/6-311G*

A	B	C
0.09312	0.00985	0.00890

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

Geometric Data calculated at HF/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.003	0.607
N2	-0.003	-0.607
C3	1.284	1.221
C4	-1.284	-1.221
C5	1.283	2.605
C6	-1.283	-2.605
C7	2.489	0.525
C8	-2.489	-0.525
C9	2.481	3.304
C10	-2.481	-3.304
C11	3.678	1.224
C12	-3.678	-1.224
C13	3.678	2.614
C14	-3.678	-2.614
H15	0.341	3.121
H16	-0.341	-3.121
H17	2.482	-0.547
H18	-2.482	0.547
H19	2.474	4.379
H20	-2.474	-4.379
H21	4.611	0.689
H22	-4.611	-0.689
H23	4.610	3.151
H24	-4.610	-3.151

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		1.2144	1.4209	2.2361	2.3734	3.4606	2.4876	2.7371	3.6622	4.6329	3.7272	4.1118	4.1879	4.8917	2.5369	3.7444	2.7341	2.4851	4.5092	5.5674	4.6086	4.7919	5.2630	5.9501
N2	1.2144		2.2361	1.4209	3.4606	2.3734	2.7371	2.4876	4.6329	3.6622	4.1118	3.7272	4.8917	4.1879	3.7444	2.5369	2.4851	2.7341	5.5674	4.5092	4.7919	4.6086	5.9501	5.2630
C3	1.4209	2.2361		3.5444	1.3840	4.6084	1.3917	4.1578	2.4017	5.8865	2.3944	5.5326	2.7700	6.2721	2.1210	4.6370	2.1353	3.8256	3.3742	6.7445	3.3690	6.1964	3.8453	7.3389
C4	2.2361	1.4209	3.5444		4.6084	1.3840	4.1578	1.3917	5.8865	2.4017	5.5326	2.3944	6.2721	2.7700	4.6370	2.1210	3.8256	2.1353	6.7445	3.3742	6.1964	3.3690	7.3389	3.8453
C5	2.3734	3.4606	1.3840	4.6084		5.8089	2.4044	4.9024	1.3860	7.0064	2.7647	6.2681	2.3950	7.2018	1.0742	5.9529	3.3720	4.2912	2.1360	7.9310	3.8399	6.7521	3.3711	8.2384
C6	3.4606	2.3734	4.6084	1.3840	5.8089		4.9024	2.4044	7.0064	1.3860	6.2681	2.7647	7.2018	2.3950	5.9529	1.0742	4.2912	3.3720	7.9310	2.1360	6.7521	3.8399	8.2384	3.3711
C7	2.4876	2.7371	1.3917	4.1578	2.4044	4.9024		5.0877	2.7787	6.2737	1.3797	6.4109	2.4038	6.9205	3.3695	4.6161	1.0718	4.9707	3.8537	6.9774	2.1279	7.2027	3.3755	7.9946
C8	2.7371	2.4876	4.1578	1.3917	4.9024	2.4044	5.0877		6.2737	2.7787	6.4109	1.3797	6.9205	2.4038	4.6161	3.3695	4.9707	1.0718	6.9774	3.8537	7.2027	2.1279	7.9946	3.3755
C9	3.6622	4.6329	2.4017	5.8865	1.3860	7.0064	2.7787	6.2737		8.2630	2.3998	7.6446	1.3823	8.5415	2.1471	7.0176	3.8504	5.6768	1.0750	9.1419	3.3730	8.1379	2.1351	9.5888
C10	4.6329	3.6622	5.8865	2.4017	7.0064	1.3860	6.2737	2.7787	8.2630		7.6446	2.3998	8.5415	1.3823	7.0176	2.1471	5.6768	3.8504	9.1419	1.0750	8.1379	3.3730	9.5888	2.1351
C11	3.7272	4.1118	2.3944	5.5326	2.7647	6.2681	1.3797	6.4109	2.3998	7.6446		7.7538	1.3897	8.2982	3.8387	5.9198	2.1375	6.1972	3.3765	8.3218	1.0752	8.5070	2.1400	9.3726
C12	4.1118	3.7272	5.5326	2.3944	6.2681	2.7647	6.4109	1.3797	7.6446	2.3998	7.7538		8.2982	1.3897	5.9198	3.8387	6.1972	2.1375	8.3218	3.3765	8.5070	1.0752	9.3726	2.1400
C13	4.1879	4.8917	2.7700	6.2721	2.3950	7.2018	2.4038	6.9205	1.3823	8.5415	1.3897	8.2982		9.0255	3.3756	7.0039	3.3797	6.4978	2.1365	9.3143	2.1393	8.9229	1.0753	10.0964
C14	4.8917	4.1879	6.2721	2.7700	7.2018	2.3950	6.9205	2.4038	8.5415	1.3823	8.2982	1.3897	9.0255		7.0039	3.3756	6.4978	3.3797	9.3143	2.1365	8.9229	2.1393	10.0964	1.0753
H15	2.5369	3.7444	2.1210	4.6370	1.0742	5.9529	3.3695	4.6161	2.1471	7.0176	3.8387	5.9198	3.3756	7.0039		6.2800	4.2467	3.8208	2.4760	8.0113	4.9139	6.2480	4.2690	7.9912
H16	3.7444	2.5369	4.6370	2.1210	5.9529	1.0742	4.6161	3.3695	7.0176	2.1471	5.9198	3.8387	7.0039	3.3756	6.2800		3.8208	4.2467	8.0113	2.4760	6.2480	4.9139	7.9912	4.2690
H17	2.7341	2.4851	2.1353	3.8256	3.3720	4.2912	1.0718	4.9707	3.8504	5.6768	2.1375	6.1972	3.3797	6.4978	4.2467	3.8208		5.0821	4.9254	6.2647	2.4614	7.0936	4.2664	7.5548
H18	2.4851	2.7341	3.8256	2.1353	4.2912	3.3720	4.9707	1.0718	5.6768	3.8504	6.1972	2.1375	6.4978	3.3797	3.8208	4.2467	5.0821		6.2647	4.9254	7.0936	2.4614	7.5548	4.2664
H19	4.5092	5.5674	3.3742	6.7445	2.1360	7.9310	3.8537	6.9774	1.0750	9.1419	3.3765	8.3218	2.1365	9.3143	2.4760	8.0113	4.9254	6.2647		10.0590	4.2641	8.7105	2.4637	10.3386
H20	5.5674	4.5092	6.7445	3.3742	7.9310	2.1360	6.9774	3.8537	9.1419	1.0750	8.3218	3.3765	9.3143	2.1365	8.0113	2.4760	6.2647	4.9254	10.0590		8.7105	4.2641	10.3386	2.4637
H21	4.6086	4.7919	3.3690	6.1964	3.8399	6.7521	2.1279	7.2027	3.3730	8.1379	1.0752	8.5070	2.1393	8.9229	4.9139	6.2480	2.4614	7.0936	4.2641	8.7105		9.3236	2.4624	9.9883
H22	4.7919	4.6086	6.1964	3.3690	6.7521	3.8399	7.2027	2.1279	8.1379	3.3730	8.5070	1.0752	8.9229	2.1393	6.2480	4.9139	7.0936	2.4614	8.7105	4.2641	9.3236		9.9883	2.4624
H23	5.2630	5.9501	3.8453	7.3389	3.3711	8.2384	3.3755	7.9946	2.1351	9.5888	2.1400	9.3726	1.0753	10.0964	4.2690	7.9912	4.2664	7.5548	2.4637	10.3386	2.4624	9.9883		11.1682
H24	5.9501	5.2630	7.3389	3.8453	8.2384	3.3711	7.9946	3.3755	9.5888	2.1351	9.3726	2.1400	10.0964	1.0753	7.9912	4.2690	7.5548	4.2664	10.3386	2.4637	9.9883	2.4624	11.1682

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.875	N1	C3	C5	115.587
N1	C3	C7	124.368	N2	N1	C3	115.875
N2	C4	C6	115.587	N2	C4	C8	124.368
C3	C5	C9	120.235	C3	C5	H15	118.727
C3	C7	C11	119.531	C3	C7	H17	119.619
C4	C6	C10	120.235	C4	C6	H16	118.727
C4	C8	C12	119.531	C4	C8	H18	119.619
C5	C3	C7	120.044	C5	C9	C13	119.805
C5	C9	H19	119.920	C6	C4	C8	120.044
C6	C10	C14	119.805	C6	C10	H20	119.920
C7	C11	C13	120.450	C7	C11	H21	119.657
C8	C12	C14	120.450	C8	C12	H22	119.657
C9	C5	H15	121.037	C9	C13	C11	119.934
C9	C13	H23	120.112	C10	C6	H16	121.037
C10	C14	C12	119.934	C10	C14	H24	120.112
C11	C7	H17	120.850	C11	C13	H23	119.954
C12	C8	H18	120.850	C12	C14	H24	119.954
C13	C9	H19	120.275	C13	C11	H21	119.893
C14	C10	H20	120.275	C14	C12	H22	119.893

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.262
2	N	-0.262
3	C	0.156
4	C	0.156
5	C	-0.210
6	C	-0.210
7	C	-0.180
8	C	-0.180
9	C	-0.223
10	C	-0.223
11	C	-0.222
12	C	-0.222
13	C	-0.204
14	C	-0.204
15	H	0.233
16	H	0.233
17	H	0.248
18	H	0.248
19	H	0.221
20	H	0.221
21	H	0.222
22	H	0.222
23	H	0.221
24	H	0.221

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	-67.295	4.268	0.000
y	4.268	-69.437	0.000
z	0.000	0.000	-88.857

Traceless
	x	y	z
x	11.852	4.268	0.000
y	4.268	8.639	0.000
z	0.000	0.000	-20.491

Polar
3z²-r²	-40.983
x²-y²	2.142
xy	4.268
xz	0.000
yz	0.000

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

	x	y	z
x	28.962	7.479	0.000
y	7.479	26.984	0.000
z	0.000	0.000	8.393

<r²> (average value of r²) Å²

<r²>	1087.330
(<r²>)^1/2	32.975

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HF/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: HF/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)