CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-572.382613
Energy at 298.15K
HF Energy	-572.382613
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3172	3110	0.00
2	A_g	3156	3094	0.00
3	A_g	3145	3083	0.00
4	A_g	3133	3072	0.00
5	A_g	3123	3061	0.00
6	A_g	1617	1586	0.00
7	A_g	1601	1569	0.00
8	A_g	1502	1473	0.00
9	A_g	1481	1452	0.00
10	A_g	1435	1407	0.00
11	A_g	1370	1343	0.00
12	A_g	1318	1292	0.00
13	A_g	1191	1168	0.00
14	A_g	1170	1148	0.00
15	A_g	1141	1119	0.00
16	A_g	1083	1061	0.00
17	A_g	1026	1006	0.00
18	A_g	998	978	0.00
19	A_g	922	904	0.00
20	A_g	672	659	0.00
21	A_g	614	602	0.00
22	A_g	303	297	0.00
23	A_g	220	216	0.00
24	A_u	968	949	0.93
25	A_u	947	928	0.03
26	A_u	917	899	7.98
27	A_u	831	815	0.00
28	A_u	773	758	55.45
29	A_u	681	668	59.06
30	A_u	540	530	7.78
31	A_u	403	395	0.01
32	A_u	295	289	0.81
33	A_u	57	56	1.34
34	A_u	17i	17i	0.06
35	B_g	968	949	0.00
36	B_g	947	928	0.00
37	B_g	912	894	0.00
38	B_g	832	816	0.00
39	B_g	754	739	0.00
40	B_g	675	662	0.00
41	B_g	472	463	0.00
42	B_g	407	399	0.00
43	B_g	245	240	0.00
44	B_g	101	99	0.00
45	B_u	3172	3110	15.32
46	B_u	3155	3094	62.75
47	B_u	3145	3083	81.76
48	B_u	3133	3072	34.80
49	B_u	3123	3061	5.71
50	B_u	1615	1584	6.26
51	B_u	1597	1565	3.84
52	B_u	1497	1467	7.71
53	B_u	1467	1438	10.80
54	B_u	1367	1340	6.87
55	B_u	1313	1287	1.88
56	B_u	1236	1212	19.55
57	B_u	1170	1148	0.20
58	B_u	1159	1136	37.56
59	B_u	1087	1065	11.95
60	B_u	1027	1006	9.36
61	B_u	998	978	3.68
62	B_u	825	809	0.81
63	B_u	620	608	0.65
64	B_u	538	527	6.50
65	B_u	522	511	24.63
66	B_u	82	81	1.80

Unscaled Zero Point Vibrational Energy (zpe) 40972.2 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 40169.1 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 B97D3/6-31G*

A	B	C
0.09028	0.00969	0.00875

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.005	0.636
N2	0.005	-0.636
C3	1.282	1.233
C4	-1.282	-1.233
C5	1.290	2.641
C6	-1.290	-2.641
C7	2.503	0.523
C8	-2.503	-0.523
C9	2.503	3.338
C10	-2.503	-3.338
C11	3.708	1.224
C12	-3.708	-1.224
C13	3.713	2.631
C14	-3.713	-2.631
H15	0.332	3.160
H16	-0.332	-3.160
H17	2.473	-0.565
H18	-2.473	0.565
H19	2.505	4.428
H20	-2.505	-4.428
H21	4.653	0.678
H22	-4.653	-0.678
H23	4.661	3.171
H24	-4.661	-3.171

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		1.2729	1.4185	2.2632	2.3868	3.5201	2.5107	2.7531	3.6860	4.6934	3.7592	4.1432	4.2196	4.9418	2.5464	3.8109	2.7547	2.4687	4.5475	5.6478	4.6583	4.8295	5.3104	6.0142
N2	1.2729		2.2632	1.4185	3.5201	2.3868	2.7531	2.5107	4.6934	3.6860	4.1432	3.7592	4.9418	4.2196	3.8109	2.5464	2.4687	2.7547	5.6478	4.5475	4.8295	4.6583	6.0142	5.3104
C3	1.4185	2.2632		3.5564	1.4083	4.6496	1.4124	4.1716	2.4334	5.9336	2.4258	5.5612	2.8048	6.3146	2.1491	4.6800	2.1570	3.8136	3.4217	6.8105	3.4162	6.2344	3.8958	7.3964
C4	2.2632	1.4185	3.5564		4.6496	1.4083	4.1716	1.4124	5.9336	2.4334	5.5612	2.4258	6.3146	2.8048	4.6800	2.1491	3.8136	2.1570	6.8105	3.4217	6.2344	3.4162	7.3964	3.8958
C5	2.3868	3.5201	1.4083	4.6496		5.8784	2.4407	4.9390	1.3983	7.0801	2.8019	6.3178	2.4229	7.2680	1.0901	6.0238	3.4176	4.2977	2.1610	8.0234	3.8932	6.8070	3.4121	8.3184
C6	3.5201	2.3868	4.6496	1.4083	5.8784		4.9390	2.4407	7.0801	1.3983	6.3178	2.8019	7.2680	2.4229	6.0238	1.0901	4.2977	3.4176	8.0234	2.1610	6.8070	3.8932	8.3184	3.4121
C7	2.5107	2.7531	1.4124	4.1716	2.4407	4.9390		5.1133	2.8149	6.3209	1.3941	6.4511	2.4310	6.9699	3.4162	4.6475	1.0885	4.9760	3.9057	7.0417	2.1556	7.2554	3.4165	8.0598
C8	2.7531	2.5107	4.1716	1.4124	4.9390	2.4407	5.1133		6.3209	2.8149	6.4511	1.3941	6.9699	2.4310	4.6475	3.4162	4.9760	1.0885	7.0417	3.9057	7.2554	2.1556	8.0598	3.4165
C9	3.6860	4.6934	2.4334	5.9336	1.3983	7.0801	2.8149	6.3209		8.3432	2.4329	7.7054	1.4016	8.6172	2.1780	7.0893	3.9031	5.6959	1.0908	9.2403	3.4196	8.2052	2.1647	9.6788
C10	4.6934	3.6860	5.9336	2.4334	7.0801	1.3983	6.3209	2.8149	8.3432		7.7054	2.4329	8.6172	1.4016	7.0893	2.1780	5.6959	3.9031	9.2403	1.0908	8.2052	3.4196	9.6788	2.1647
C11	3.7592	4.1432	2.4258	5.5612	2.8019	6.3178	1.3941	6.4511	2.4329	7.7054		7.8086	1.4069	8.3621	3.8916	5.9615	2.1739	6.2156	3.4226	8.3988	1.0913	8.5738	2.1681	9.4524
C12	4.1432	3.7592	5.5612	2.4258	6.3178	2.8019	6.4511	1.3941	7.7054	2.4329	7.8086		8.3621	1.4069	5.9615	3.8916	6.2156	2.1739	8.3988	3.4226	8.5738	1.0913	9.4524	2.1681
C13	4.2196	4.9418	2.8048	6.3146	2.4229	7.2680	2.4310	6.9699	1.4016	8.6172	1.4069	8.3621		9.1012	3.4224	7.0640	3.4284	6.5219	2.1658	9.4071	2.1668	8.9964	1.0910	10.1876
C14	4.9418	4.2196	6.3146	2.8048	7.2680	2.4229	6.9699	2.4310	8.6172	1.4016	8.3621	1.4069	9.1012		7.0640	3.4224	6.5219	3.4284	9.4071	2.1658	8.9964	2.1668	10.1876	1.0910
H15	2.5464	3.8109	2.1491	4.6800	1.0901	6.0238	3.4162	4.6475	2.1780	7.0893	3.8916	5.9615	3.4224	7.0640		6.3556	4.2974	3.8213	2.5157	8.1016	4.9829	6.2914	4.3290	8.0633
H16	3.8109	2.5464	4.6800	2.1491	6.0238	1.0901	4.6475	3.4162	7.0893	2.1780	5.9615	3.8916	7.0640	3.4224	6.3556		3.8213	4.2974	8.1016	2.5157	6.2914	4.9829	8.0633	4.3290
H17	2.7547	2.4687	2.1570	3.8136	3.4176	4.2977	1.0885	4.9760	3.9031	5.6959	2.1739	6.2156	3.4284	6.5219	4.2974	3.8213		5.0740	4.9939	6.3009	2.5094	7.1267	4.3300	7.5950
H18	2.4687	2.7547	3.8136	2.1570	4.2977	3.4176	4.9760	1.0885	5.6959	3.9031	6.2156	2.1739	6.5219	3.4284	3.8213	4.2974	5.0740		6.3009	4.9939	7.1267	2.5094	7.5950	4.3300
H19	4.5475	5.6478	3.4217	6.8105	2.1610	8.0234	3.9057	7.0417	1.0908	9.2403	3.4226	8.3988	2.1658	9.4071	2.5157	8.1016	4.9939	6.3009		10.1752	4.3215	8.7924	2.4958	10.4450
H20	5.6478	4.5475	6.8105	3.4217	8.0234	2.1610	7.0417	3.9057	9.2403	1.0908	8.3988	3.4226	9.4071	2.1658	8.1016	2.5157	6.3009	4.9939	10.1752		8.7924	4.3215	10.4450	2.4958
H21	4.6583	4.8295	3.4162	6.2344	3.8932	6.8070	2.1556	7.2554	3.4196	8.2052	1.0913	8.5738	2.1668	8.9964	4.9829	6.2914	2.5094	7.1267	4.3215	8.7924		9.4036	2.4928	10.0777
H22	4.8295	4.6583	6.2344	3.4162	6.8070	3.8932	7.2554	2.1556	8.2052	3.4196	8.5738	1.0913	8.9964	2.1668	6.2914	4.9829	7.1267	2.5094	8.7924	4.3215	9.4036		10.0777	2.4928
H23	5.3104	6.0142	3.8958	7.3964	3.4121	8.3184	3.4165	8.0598	2.1647	9.6788	2.1681	9.4524	1.0910	10.1876	4.3290	8.0633	4.3300	7.5950	2.4958	10.4450	2.4928	10.0777		11.2748
H24	6.0142	5.3104	7.3964	3.8958	8.3184	3.4121	8.0598	3.4165	9.6788	2.1647	9.4524	2.1681	10.1876	1.0910	8.0633	4.3290	7.5950	4.3300	10.4450	2.4958	10.0777	2.4928	11.2748

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.308	N1	C3	C5	115.604
N1	C3	C7	124.353	N2	N1	C3	115.308
N2	C4	C6	115.604	N2	C4	C8	124.353
C3	C5	C9	120.148	C3	C5	H15	118.386
C3	C7	C11	119.570	C3	C7	H17	118.979
C4	C6	C10	120.148	C4	C6	H16	118.386
C4	C8	C12	119.570	C4	C8	H18	118.979
C5	C3	C7	120.044	C5	C9	C13	119.831
C5	C9	H19	119.895	C6	C4	C8	120.044
C6	C10	C14	119.831	C6	C10	H20	119.895
C7	C11	C13	120.382	C7	C11	H21	119.754
C8	C12	C14	120.382	C8	C12	H22	119.754
C9	C5	H15	121.466	C9	C13	C11	120.026
C9	C13	H23	120.079	C10	C6	H16	121.466
C10	C14	C12	120.026	C10	C14	H24	120.079
C11	C7	H17	121.451	C11	C13	H23	119.895
C12	C8	H18	121.451	C12	C14	H24	119.895
C13	C9	H19	120.274	C13	C11	H21	119.864
C14	C10	H20	120.274	C14	C12	H22	119.864

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.307
2	N	-0.307
3	C	0.269
4	C	0.269
5	C	-0.144
6	C	-0.144
7	C	-0.127
8	C	-0.127
9	C	-0.143
10	C	-0.143
11	C	-0.150
12	C	-0.150
13	C	-0.122
14	C	-0.122
15	H	0.146
16	H	0.146
17	H	0.159
18	H	0.159
19	H	0.140
20	H	0.140
21	H	0.141
22	H	0.141
23	H	0.139
24	H	0.139

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	-65.110	5.266	0.000
y	5.266	-67.879	0.000
z	0.000	0.000	-84.516

Traceless
	x	y	z
x	11.088	5.266	0.000
y	5.266	6.934	0.000
z	0.000	0.000	-18.022

Polar
3z²-r²	-36.043
x²-y²	2.769
xy	5.266
xz	0.000
yz	0.000

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

	x	y	z
x	36.923	12.720	0.000
y	12.720	31.362	0.000
z	0.000	0.000	6.761

<r²> (average value of r²) Å²

<r²>	1103.865
(<r²>)^1/2	33.224

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)