CCCBDB calculation results Page

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

Energy calculated at HF/6-31+G**

	hartrees
Energy at 0K	-569.135399
Energy at 298.15K	-569.147583
HF Energy	-569.135399
Nuclear repulsion energy	754.296306

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3402	3076	0.00
2	A_g	3379	3055	0.00
3	A_g	3369	3046	0.00
4	A_g	3357	3035	0.00
5	A_g	3345	3024	0.00
6	A_g	1881	1701	0.00
7	A_g	1787	1616	0.00
8	A_g	1775	1605	0.00
9	A_g	1648	1490	0.00
10	A_g	1611	1456	0.00
11	A_g	1461	1321	0.00
12	A_g	1355	1225	0.00
13	A_g	1305	1180	0.00
14	A_g	1274	1152	0.00
15	A_g	1226	1109	0.00
16	A_g	1172	1060	0.00
17	A_g	1116	1009	0.00
18	A_g	1088	983	0.00
19	A_g	1003	907	0.00
20	A_g	731	661	0.00
21	A_g	671	607	0.00
22	A_g	327	296	0.00
23	A_g	240	217	0.00
24	A_u	1126	1018	0.10
25	A_u	1112	1005	0.00
26	A_u	1058	956	11.31
27	A_u	951	860	0.13
28	A_u	870	787	115.87
29	A_u	763	690	100.07
30	A_u	614	555	22.07
31	A_u	457	413	0.05
32	A_u	340	307	0.53
33	A_u	70	64	1.42
34	A_u	20	18	0.01
35	B_g	1126	1018	0.00
36	B_g	1112	1006	0.00
37	B_g	1051	950	0.00
38	B_g	952	861	0.00
39	B_g	847	766	0.00
40	B_g	751	679	0.00
41	B_g	533	482	0.00
42	B_g	461	417	0.00
43	B_g	281	254	0.00
44	B_g	102	92	0.00
45	B_u	3402	3076	5.70
46	B_u	3379	3055	29.13
47	B_u	3369	3046	55.38
48	B_u	3357	3035	23.98
49	B_u	3345	3024	0.87
50	B_u	1795	1623	4.99
51	B_u	1776	1606	3.86
52	B_u	1655	1497	32.16
53	B_u	1606	1453	13.03
54	B_u	1454	1315	2.37
55	B_u	1365	1234	1.69
56	B_u	1339	1210	11.95
57	B_u	1274	1152	9.85
58	B_u	1219	1103	23.47
59	B_u	1174	1062	4.94
60	B_u	1117	1010	11.04
61	B_u	1087	982	0.50
62	B_u	893	807	1.83
63	B_u	677	612	0.56
64	B_u	584	528	3.11
65	B_u	566	512	25.63
66	B_u	91	82	1.81

Unscaled Zero Point Vibrational Energy (zpe) 44818.6 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 40525.0 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/6-31+G**

A	B	C
0.09279	0.00982	0.00888

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

Geometric Data calculated at HF/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.003	0.609
N2	-0.003	-0.609
C3	1.286	1.223
C4	-1.286	-1.223
C5	1.284	2.609
C6	-1.284	-2.609
C7	2.492	0.524
C8	-2.492	-0.524
C9	2.483	3.308
C10	-2.483	-3.308
C11	3.683	1.226
C12	-3.683	-1.226
C13	3.683	2.618
C14	-3.683	-2.618
H15	0.342	3.127
H16	-0.342	-3.127
H17	2.486	-0.548
H18	-2.486	0.548
H19	2.477	4.384
H20	-2.477	-4.384
H21	4.616	0.690
H22	-4.616	-0.690
H23	4.615	3.155
H24	-4.615	-3.155

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		1.2181	1.4216	2.2399	2.3747	3.4660	2.4901	2.7409	3.6654	4.6400	3.7311	4.1181	4.1924	4.8995	2.5402	3.7515	2.7393	2.4906	4.5128	5.5749	4.6133	4.7988	5.2677	5.9581
N2	1.2181		2.2399	1.4216	3.4660	2.3747	2.7409	2.4901	4.6400	3.6654	4.1181	3.7311	4.8995	4.1924	3.7515	2.5402	2.4906	2.7393	5.5749	4.5128	4.7988	4.6133	5.9581	5.2677
C3	1.4216	2.2399		3.5486	1.3865	4.6136	1.3939	4.1623	2.4050	5.8937	2.3974	5.5396	2.7739	6.2802	2.1252	4.6437	2.1395	3.8320	3.3780	6.7519	3.3725	6.2042	3.8494	7.3474
C4	2.2399	1.4216	3.5486		4.6136	1.3865	4.1623	1.3939	5.8937	2.4050	5.5396	2.3974	6.2802	2.7739	4.6437	2.1252	3.8320	2.1395	6.7519	3.3780	6.2042	3.3725	7.3474	3.8494
C5	2.3747	3.4660	1.3865	4.6136		5.8157	2.4097	4.9067	1.3884	7.0147	2.7697	6.2752	2.3995	7.2105	1.0749	5.9615	3.3787	4.2966	2.1384	7.9399	3.8452	6.7597	3.3759	8.2475
C6	3.4660	2.3747	4.6136	1.3865	5.8157		4.9067	2.4097	7.0147	1.3884	6.2752	2.7697	7.2105	2.3995	5.9615	1.0749	4.2966	3.3787	7.9399	2.1384	6.7597	3.8452	8.2475	3.3759
C7	2.4901	2.7409	1.3939	4.1623	2.4097	4.9067		5.0933	2.7842	6.2804	1.3824	6.4186	2.4086	6.9288	3.3758	4.6216	1.0726	4.9785	3.8595	6.9842	2.1304	7.2112	3.3804	8.0031
C8	2.7409	2.4901	4.1623	1.3939	4.9067	2.4097	5.0933		6.2804	2.7842	6.4186	1.3824	6.9288	2.4086	4.6216	3.3758	4.9785	1.0726	6.9842	3.8595	7.2112	2.1304	8.0031	3.3804
C9	3.6654	4.6400	2.4050	5.8937	1.3884	7.0147	2.7842	6.2804		8.2733	2.4036	7.6540	1.3847	8.5525	2.1492	7.0277	3.8567	5.6846	1.0753	9.1526	3.3769	8.1479	2.1376	9.6000
C10	4.6400	3.6654	5.8937	2.4050	7.0147	1.3884	6.2804	2.7842	8.2733		7.6540	2.4036	8.5525	1.3847	7.0277	2.1492	5.6846	3.8567	9.1526	1.0753	8.1479	3.3769	9.6000	2.1376
C11	3.7311	4.1181	2.3974	5.5396	2.7697	6.2752	1.3824	6.4186	2.4036	7.6540		7.7638	1.3919	8.3090	3.8444	5.9282	2.1401	6.2067	3.3805	8.3315	1.0756	8.5176	2.1423	9.3838
C12	4.1181	3.7311	5.5396	2.3974	6.2752	2.7697	6.4186	1.3824	7.6540	2.4036	7.7638		8.3090	1.3919	5.9282	3.8444	6.2067	2.1401	8.3315	3.3805	8.5176	1.0756	9.3838	2.1423
C13	4.1924	4.8995	2.7739	6.2802	2.3995	7.2105	2.4086	6.9288	1.3847	8.5525	1.3919	8.3090		9.0376	3.3802	7.0141	3.3848	6.5075	2.1387	9.3257	2.1413	8.9344	1.0756	10.1088
C14	4.8995	4.1924	6.2802	2.7739	7.2105	2.3995	6.9288	2.4086	8.5525	1.3847	8.3090	1.3919	9.0376		7.0141	3.3802	6.5075	3.3848	9.3257	2.1387	8.9344	2.1413	10.1088	1.0756
H15	2.5402	3.7515	2.1252	4.6437	1.0749	5.9615	3.3758	4.6216	2.1492	7.0277	3.8444	5.9282	3.3802	7.0141		6.2904	4.2549	3.8269	2.4778	8.0217	4.9199	6.2568	4.2737	8.0016
H16	3.7515	2.5402	4.6437	2.1252	5.9615	1.0749	4.6216	3.3758	7.0277	2.1492	5.9282	3.8444	7.0141	3.3802	6.2904		3.8269	4.2549	8.0217	2.4778	6.2568	4.9199	8.0016	4.2737
H17	2.7393	2.4906	2.1395	3.8320	3.3787	4.2966	1.0726	4.9785	3.8567	5.6846	2.1401	6.2067	3.3848	6.5075	4.2549	3.8269		5.0922	4.9320	6.2724	2.4637	7.1038	4.2714	7.5648
H18	2.4906	2.7393	3.8320	2.1395	4.2966	3.3787	4.9785	1.0726	5.6846	3.8567	6.2067	2.1401	6.5075	3.3848	3.8269	4.2549	5.0922		6.2724	4.9320	7.1038	2.4637	7.5648	4.2714
H19	4.5128	5.5749	3.3780	6.7519	2.1384	7.9399	3.8595	6.9842	1.0753	9.1526	3.3805	8.3315	2.1387	9.3257	2.4778	8.0217	4.9320	6.2724		10.0701	4.2682	8.7209	2.4664	10.3502
H20	5.5749	4.5128	6.7519	3.3780	7.9399	2.1384	6.9842	3.8595	9.1526	1.0753	8.3315	3.3805	9.3257	2.1387	8.0217	2.4778	6.2724	4.9320	10.0701		8.7209	4.2682	10.3502	2.4664
H21	4.6133	4.7988	3.3725	6.2042	3.8452	6.7597	2.1304	7.2112	3.3769	8.1479	1.0756	8.5176	2.1413	8.9344	4.9199	6.2568	2.4637	7.1038	4.2682	8.7209		9.3348	2.4645	10.0001
H22	4.7988	4.6133	6.2042	3.3725	6.7597	3.8452	7.2112	2.1304	8.1479	3.3769	8.5176	1.0756	8.9344	2.1413	6.2568	4.9199	7.1038	2.4637	8.7209	4.2682	9.3348		10.0001	2.4645
H23	5.2677	5.9581	3.8494	7.3474	3.3759	8.2475	3.3804	8.0031	2.1376	9.6000	2.1423	9.3838	1.0756	10.1088	4.2737	8.0016	4.2714	7.5648	2.4664	10.3502	2.4645	10.0001		11.1809
H24	5.9581	5.2677	7.3474	3.8494	8.2475	3.3759	8.0031	3.3804	9.6000	2.1376	9.3838	2.1423	10.1088	1.0756	8.0016	4.2737	7.5648	4.2714	10.3502	2.4664	10.0001	2.4645	11.1809

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.902	N1	C3	C5	115.487
N1	C3	C7	124.360	N2	N1	C3	115.902
N2	C4	C6	115.487	N2	C4	C8	124.360
C3	C5	C9	120.161	C3	C5	H15	118.863
C3	C7	C11	119.436	C3	C7	H17	119.760
C4	C6	C10	120.161	C4	C6	H16	118.863
C4	C8	C12	119.436	C4	C8	H18	119.760
C5	C3	C7	120.152	C5	C9	C13	119.835
C5	C9	H19	119.910	C6	C4	C8	120.152
C6	C10	C14	119.835	C6	C10	H20	119.910
C7	C11	C13	120.498	C7	C11	H21	119.644
C8	C12	C14	120.498	C8	C12	H22	119.644
C9	C5	H15	120.976	C9	C13	C11	119.918
C9	C13	H23	120.128	C10	C6	H16	120.976
C10	C14	C12	119.918	C10	C14	H24	120.128
C11	C7	H17	120.805	C11	C13	H23	119.954
C12	C8	H18	120.805	C12	C14	H24	119.954
C13	C9	H19	120.255	C13	C11	H21	119.858
C14	C10	H20	120.255	C14	C12	H22	119.858

Electronic energy levels

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

Number	Element	Mulliken
1	N	0.008
2	N	0.008
3	C	-0.943
4	C	-0.943
5	C	0.561
6	C	0.561
7	C	0.262
8	C	0.262
9	C	-0.294
10	C	-0.294
11	C	-0.366
12	C	-0.366
13	C	-0.111
14	C	-0.111
15	H	0.174
16	H	0.174
17	H	0.193
18	H	0.193
19	H	0.172
20	H	0.172
21	H	0.172
22	H	0.172
23	H	0.171
24	H	0.171

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	-68.314	4.133	0.000
y	4.133	-70.338	0.000
z	0.000	0.000	-89.752

Traceless
	x	y	z
x	11.731	4.133	0.000
y	4.133	8.695	0.000
z	0.000	0.000	-20.426

Polar
3z²-r²	-40.852
x²-y²	2.024
xy	4.133
xz	0.000
yz	0.000

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

	x	y	z
x	30.138	7.514	0.000
y	7.514	28.208	0.000
z	0.000	0.000	11.889

<r²> (average value of r²) Å²

<r²>	1090.546
(<r²>)^1/2	33.023

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HF/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)