CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-572.199417
Energy at 298.15K
HF Energy	-571.560214
Nuclear repulsion energy	748.728539

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 B2PLYP/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31+G**

A	B	C
0.09096	0.00972	0.00878

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.003	0.632
N2	0.003	-0.632
C3	1.285	1.234
C4	-1.285	-1.234
C5	1.288	2.635
C6	-1.288	-2.635
C7	2.498	0.524
C8	-2.498	-0.524
C9	2.498	3.331
C10	-2.498	-3.331
C11	3.700	1.226
C12	-3.700	-1.226
C13	3.706	2.628
C14	-3.706	-2.628
H15	0.337	3.154
H16	-0.337	-3.154
H17	2.478	-0.558
H18	-2.478	0.558
H19	2.499	4.415
H20	-2.499	-4.415
H21	4.639	0.684
H22	-4.639	-0.684
H23	4.647	3.166
H24	-4.647	-3.166

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		1.2637	1.4216	2.2630	2.3831	3.5100	2.5039	2.7494	3.6802	4.6829	3.7507	4.1372	4.2121	4.9331	2.5454	3.8009	2.7523	2.4760	4.5356	5.6299	4.6424	4.8184	5.2958	5.9987
N2	1.2637		2.2630	1.4216	3.5100	2.3831	2.7494	2.5039	4.6829	3.6802	4.1372	3.7507	4.9331	4.2121	3.8009	2.5454	2.4760	2.7523	5.6299	4.5356	4.8184	4.6424	5.9987	5.2958
C3	1.4216	2.2630		3.5619	1.4011	4.6456	1.4059	4.1710	2.4234	5.9284	2.4153	5.5584	2.7940	6.3100	2.1417	4.6781	2.1529	3.8231	3.4051	6.7983	3.3988	6.2260	3.8779	7.3849
C4	2.2630	1.4216	3.5619		4.6456	1.4011	4.1710	1.4059	5.9284	2.4234	5.5584	2.4153	6.3100	2.7940	4.6781	2.1417	3.8231	2.1529	6.7983	3.4051	6.2260	3.3988	7.3849	3.8779
C5	2.3831	3.5100	1.4011	4.6456		5.8653	2.4331	4.9306	1.3961	7.0659	2.7929	6.3077	2.4172	7.2551	1.0837	6.0128	3.4073	4.3010	2.1528	8.0022	3.8770	6.7927	3.4004	8.2988
C6	3.5100	2.3831	4.6456	1.4011	5.8653		4.9306	2.4331	7.0659	1.3961	6.3077	2.7929	7.2551	2.4172	6.0128	1.0837	4.3010	3.4073	8.0022	2.1528	6.7927	3.8770	8.2988	3.4004
C7	2.5039	2.7494	1.4059	4.1710	2.4331	4.9306		5.1049	2.8076	6.3105	1.3921	6.4404	2.4265	6.9585	3.4044	4.6441	1.0820	4.9766	3.8913	7.0254	2.1465	7.2383	3.4056	8.0414
C8	2.7494	2.5039	4.1710	1.4059	4.9306	2.4331	5.1049		6.3105	2.8076	6.4404	1.3921	6.9585	2.4265	4.6441	3.4044	4.9766	1.0820	7.0254	3.8913	7.2383	2.1465	8.0414	3.4056
C9	3.6802	4.6829	2.4234	5.9284	1.3961	7.0659	2.8076	6.3105		8.3276	2.4239	7.6932	1.3970	8.6024	2.1680	7.0783	3.8894	5.6969	1.0837	9.2178	3.4045	8.1887	2.1551	9.6572
C10	4.6829	3.6802	5.9284	2.4234	7.0659	1.3961	6.3105	2.8076	8.3276		7.6932	2.4239	8.6024	1.3970	7.0783	2.1680	5.6969	3.8894	9.2178	1.0837	8.1887	3.4045	9.6572	2.1551
C11	3.7507	4.1372	2.4153	5.5584	2.7929	6.3077	1.3921	6.4404	2.4239	7.6932		7.7956	1.4023	8.3485	3.8762	5.9572	2.1624	6.2143	3.4075	8.3811	1.0841	8.5546	2.1585	9.4318
C12	4.1372	3.7507	5.5584	2.4153	6.3077	2.7929	6.4404	1.3921	7.6932	2.4239	7.7956		8.3485	1.4023	5.9572	3.8762	6.2143	2.1624	8.3811	3.4075	8.5546	1.0841	9.4318	2.1585
C13	4.2121	4.9331	2.7940	6.3100	2.4172	7.2551	2.4265	6.9585	1.3970	8.6024	1.4023	8.3485		9.0861	3.4089	7.0559	3.4147	6.5212	2.1559	9.3861	2.1569	8.9776	1.0840	10.1654
C14	4.9331	4.2121	6.3100	2.7940	7.2551	2.4172	6.9585	2.4265	8.6024	1.3970	8.3485	1.4023	9.0861		7.0559	3.4089	6.5212	3.4147	9.3861	2.1559	8.9776	2.1569	10.1654	1.0840
H15	2.5454	3.8009	2.1417	4.6781	1.0837	6.0128	3.4044	4.6441	2.1680	7.0783	3.8762	5.9572	3.4089	7.0559		6.3447	4.2856	3.8299	2.5020	8.0831	4.9603	6.2844	4.3095	8.0490
H16	3.8009	2.5454	4.6781	2.1417	6.0128	1.0837	4.6441	3.4044	7.0783	2.1680	5.9572	3.8762	7.0559	3.4089	6.3447		3.8299	4.2856	8.0831	2.5020	6.2844	4.9603	8.0490	4.3095
H17	2.7523	2.4760	2.1529	3.8231	3.4073	4.3010	1.0820	4.9766	3.8894	5.6969	2.1624	6.2143	3.4147	6.5212	4.2856	3.8299		5.0808	4.9731	6.2964	2.4920	7.1182	4.3094	7.5874
H18	2.4760	2.7523	3.8231	2.1529	4.3010	3.4073	4.9766	1.0820	5.6969	3.8894	6.2143	2.1624	6.5212	3.4147	3.8299	4.2856	5.0808		6.2964	4.9731	7.1182	2.4920	7.5874	4.3094
H19	4.5356	5.6299	3.4051	6.7983	2.1528	8.0022	3.8913	7.0254	1.0837	9.2178	3.4075	8.3811	2.1559	9.3861	2.5020	8.0831	4.9731	6.2964		10.1458	4.3012	8.7715	2.4850	10.4175
H20	5.6299	4.5356	6.7983	3.4051	8.0022	2.1528	7.0254	3.8913	9.2178	1.0837	8.3811	3.4075	9.3861	2.1559	8.0831	2.5020	6.2964	4.9731	10.1458		8.7715	4.3012	10.4175	2.4850
H21	4.6424	4.8184	3.3988	6.2260	3.8770	6.7927	2.1465	7.2383	3.4045	8.1887	1.0841	8.5546	2.1569	8.9776	4.9603	6.2844	2.4920	7.1182	4.3012	8.7715		9.3777	2.4819	10.0520
H22	4.8184	4.6424	6.2260	3.3988	6.7927	3.8770	7.2383	2.1465	8.1887	3.4045	8.5546	1.0841	8.9776	2.1569	6.2844	4.9603	7.1182	2.4920	8.7715	4.3012	9.3777		10.0520	2.4819
H23	5.2958	5.9987	3.8779	7.3849	3.4004	8.2988	3.4056	8.0414	2.1551	9.6572	2.1585	9.4318	1.0840	10.1654	4.3095	8.0490	4.3094	7.5874	2.4850	10.4175	2.4819	10.0520		11.2456
H24	5.9987	5.2958	7.3849	3.8779	8.2988	3.4004	8.0414	3.4056	9.6572	2.1551	9.4318	2.1585	10.1654	1.0840	8.0490	4.3095	7.5874	4.3094	10.4175	2.4850	10.0520	2.4819	11.2456

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.730	N1	C3	C5	115.186
N1	C3	C7	124.634	N2	N1	C3	114.730
N2	C4	C6	115.186	N2	C4	C8	124.634
C3	C5	C9	120.079	C3	C5	H15	118.514
C3	C7	C11	119.362	C3	C7	H17	119.278
C4	C6	C10	120.079	C4	C6	H16	118.514
C4	C8	C12	119.362	C4	C8	H18	119.278
C5	C3	C7	120.180	C5	C9	C13	119.868
C5	C9	H19	119.958	C6	C4	C8	120.180
C6	C10	C14	119.868	C6	C10	H20	119.958
C7	C11	C13	120.536	C7	C11	H21	119.679
C8	C12	C14	120.536	C8	C12	H22	119.679
C9	C5	H15	121.407	C9	C13	C11	119.975
C9	C13	H23	120.082	C10	C6	H16	121.407
C10	C14	C12	119.975	C10	C14	H24	120.082
C11	C7	H17	121.360	C11	C13	H23	119.944
C12	C8	H18	121.360	C12	C14	H24	119.944
C13	C9	H19	120.174	C13	C11	H21	119.785
C14	C10	H20	120.174	C14	C12	H22	119.785

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.009
2	N	-0.009
3	C	-0.873
4	C	-0.873
5	C	0.315
6	C	0.315
7	C	0.399
8	C	0.399
9	C	-0.232
10	C	-0.232
11	C	-0.280
12	C	-0.280
13	C	-0.048
14	C	-0.048
15	H	0.145
16	H	0.145
17	H	0.161
18	H	0.161
19	H	0.142
20	H	0.142
21	H	0.142
22	H	0.142
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	-68.094	5.031	0.000
y	5.031	-70.651	0.000
z	0.000	0.000	-88.637

Traceless
	x	y	z
x	11.550	5.031	0.000
y	5.031	7.715	0.000
z	0.000	0.000	-19.265

Polar
3z²-r²	-38.530
x²-y²	2.557
xy	5.031
xz	0.000
yz	0.000

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

	x	y	z
x	35.410	10.316	0.000
y	10.316	31.325	0.000
z	0.000	0.000	12.070

<r²> (average value of r²) Å²

<r²>	1102.118
(<r²>)^1/2	33.198

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B2PLYP/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: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)