CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-572.686342
Energy at 298.15K
HF Energy	-572.686342
Nuclear repulsion energy	752.700225

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3239	3099	0.00
2	A_g	3228	3087	0.00
3	A_g	3217	3077	0.00
4	A_g	3207	3068	0.00
5	A_g	3196	3057	0.00
6	A_g	1686	1613	0.00
7	A_g	1670	1598	0.00
8	A_g	1624	1554	0.00
9	A_g	1527	1461	0.00
10	A_g	1501	1436	0.00
11	A_g	1354	1295	0.00
12	A_g	1349	1290	0.00
13	A_g	1224	1170	0.00
14	A_g	1192	1140	0.00
15	A_g	1184	1133	0.00
16	A_g	1109	1060	0.00
17	A_g	1055	1009	0.00
18	A_g	1025	980	0.00
19	A_g	950	909	0.00
20	A_g	689	659	0.00
21	A_g	630	603	0.00
22	A_g	309	296	0.00
23	A_g	231	221	0.00
24	A_u	1030	985	0.56
25	A_u	1010	966	0.02
26	A_u	972	930	9.26
27	A_u	868	831	0.02
28	A_u	808	773	62.03
29	A_u	712	681	95.08
30	A_u	564	539	19.28
31	A_u	420	402	0.04
32	A_u	312	298	0.59
33	A_u	62	59	1.43
34	A_u	25i	24i	0.00
35	B_g	1030	985	0.00
36	B_g	1011	967	0.00
37	B_g	967	925	0.00
38	B_g	870	832	0.00
39	B_g	787	753	0.00
40	B_g	708	677	0.00
41	B_g	493	471	0.00
42	B_g	423	404	0.00
43	B_g	251	240	0.00
44	B_g	85	82	0.00
45	B_u	3240	3099	9.35
46	B_u	3227	3087	29.51
47	B_u	3217	3077	37.83
48	B_u	3207	3068	19.05
49	B_u	3196	3057	1.07
50	B_u	1678	1605	0.70
51	B_u	1661	1589	5.52
52	B_u	1536	1469	16.02
53	B_u	1499	1434	16.00
54	B_u	1355	1296	7.80
55	B_u	1338	1279	4.19
56	B_u	1270	1215	22.13
57	B_u	1188	1136	12.55
58	B_u	1187	1135	16.29
59	B_u	1113	1065	16.20
60	B_u	1055	1009	15.54
61	B_u	1023	979	3.06
62	B_u	846	809	0.32
63	B_u	636	609	0.52
64	B_u	553	529	4.52
65	B_u	537	514	25.44
66	B_u	84	80	1.81

Unscaled Zero Point Vibrational Energy (zpe) 42198.8 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 40363.2 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 wB97X-D/6-311G**

A	B	C
0.09205	0.00982	0.00887

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.008	0.618
N2	0.008	-0.618
C3	1.275	1.234
C4	-1.275	-1.234
C5	1.277	2.625
C6	-1.277	-2.625
C7	2.481	0.529
C8	-2.481	-0.529
C9	2.481	3.319
C10	-2.481	-3.319
C11	3.678	1.226
C12	-3.678	-1.226
C13	3.681	2.621
C14	-3.681	-2.621
H15	0.325	3.143
H16	-0.325	-3.143
H17	2.459	-0.553
H18	-2.459	0.553
H19	2.479	4.404
H20	-2.479	-4.404
H21	4.616	0.683
H22	-4.616	-0.683
H23	4.623	3.159
H24	-4.623	-3.159

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		1.2366	1.4231	2.2442	2.3826	3.4824	2.4902	2.7261	3.6728	4.6498	3.7352	4.1071	4.1978	4.8977	2.5467	3.7747	2.7306	2.4516	4.5292	5.5969	4.6245	4.7886	5.2819	5.9636
N2	1.2366		2.2442	1.4231	3.4824	2.3826	2.7261	2.4902	4.6498	3.6728	4.1071	3.7352	4.8977	4.1978	3.7747	2.5467	2.4516	2.7306	5.5969	4.5292	4.7886	4.6245	5.9636	5.2819
C3	1.4231	2.2442		3.5488	1.3909	4.6262	1.3963	4.1492	2.4090	5.9025	2.4023	5.5301	2.7773	6.2791	2.1326	4.6603	2.1433	3.7954	3.3906	6.7731	3.3860	6.1955	3.8617	7.3541
C4	2.2442	1.4231	3.5488		4.6262	1.3909	4.1492	1.3963	5.9025	2.4090	5.5301	2.4023	6.2791	2.7773	4.6603	2.1326	3.7954	2.1433	6.7731	3.3906	6.1955	3.3860	7.3541	3.8617
C5	2.3826	3.4824	1.3909	4.6262		5.8377	2.4166	4.9059	1.3898	7.0323	2.7781	6.2751	2.4043	7.2182	1.0839	5.9861	3.3904	4.2716	2.1469	7.9689	3.8625	6.7582	3.3884	8.2618
C6	3.4824	2.3826	4.6262	1.3909	5.8377		4.9059	2.4166	7.0323	1.3898	6.2751	2.7781	7.2182	2.4043	5.9861	1.0839	4.2716	3.3904	7.9689	2.1469	6.7582	3.8625	8.2618	3.3884
C7	2.4902	2.7261	1.3963	4.1492	2.4166	4.9059		5.0731	2.7902	6.2792	1.3850	6.4036	2.4118	6.9206	3.3880	4.6215	1.0826	4.9394	3.8743	6.9952	2.1410	7.1998	3.3916	8.0040
C8	2.7261	2.4902	4.1492	1.3963	4.9059	2.4166	5.0731		6.2792	2.7902	6.4036	1.3850	6.9206	2.4118	4.6215	3.3880	4.9394	1.0826	6.9952	3.8743	7.1998	2.1410	8.0040	3.3916
C9	3.6728	4.6498	2.4090	5.9025	1.3898	7.0323	2.7902	6.2792		8.2880	2.4112	7.6543	1.3890	8.5592	2.1628	7.0454	3.8727	5.6613	1.0840	9.1785	3.3925	8.1479	2.1484	9.6140
C10	4.6498	3.6728	5.9025	2.4090	7.0323	1.3898	6.2792	2.7902	8.2880		7.6543	2.4112	8.5592	1.3890	7.0454	2.1628	5.6613	3.8727	9.1785	1.0840	8.1479	3.3925	9.6140	2.1484
C11	3.7352	4.1071	2.4023	5.5301	2.7781	6.2751	1.3850	6.4036	2.4112	7.6543		7.7531	1.3948	8.3039	3.8617	5.9255	2.1568	6.1730	3.3957	8.3426	1.0844	8.5107	2.1512	9.3876
C12	4.1071	3.7352	5.5301	2.4023	6.2751	2.7781	6.4036	1.3850	7.6543	2.4112	7.7531		8.3039	1.3948	5.9255	3.8617	6.1730	2.1568	8.3426	3.3957	8.5107	1.0844	9.3876	2.1512
C13	4.1978	4.8977	2.7773	6.2791	2.4043	7.2182	2.4118	6.9206	1.3890	8.5592	1.3948	8.3039		9.0381	3.3966	7.0197	3.4015	6.4789	2.1500	9.3432	2.1514	8.9313	1.0843	10.1176
C14	4.8977	4.1978	6.2791	2.7773	7.2182	2.4043	6.9206	2.4118	8.5592	1.3890	8.3039	1.3948	9.0381		7.0197	3.3966	6.4789	3.4015	9.3432	2.1500	8.9313	2.1514	10.1176	1.0843
H15	2.5467	3.7747	2.1326	4.6603	1.0839	5.9861	3.3880	4.6215	2.1628	7.0454	3.8617	5.9255	3.3966	7.0197		6.3196	4.2678	3.8022	2.4957	8.0507	4.9460	6.2496	4.2980	8.0122
H16	3.7747	2.5467	4.6603	2.1326	5.9861	1.0839	4.6215	3.3880	7.0454	2.1628	5.9255	3.8617	7.0197	3.3966	6.3196		3.8022	4.2678	8.0507	2.4957	6.2496	4.9460	8.0122	4.2980
H17	2.7306	2.4516	2.1433	3.7954	3.3904	4.2716	1.0826	4.9394	3.8727	5.6613	2.1568	6.1730	3.4015	6.4789	4.2678	3.8022		5.0402	4.9567	6.2615	2.4867	7.0760	4.2967	7.5458
H18	2.4516	2.7306	3.7954	2.1433	4.2716	3.3904	4.9394	1.0826	5.6613	3.8727	6.1730	2.1568	6.4789	3.4015	3.8022	4.2678	5.0402		6.2615	4.9567	7.0760	2.4867	7.5458	4.2967
H19	4.5292	5.5969	3.3906	6.7731	2.1469	7.9689	3.8743	6.9952	1.0840	9.1785	3.3957	8.3426	2.1500	9.3432	2.4957	8.0507	4.9567	6.2615		10.1068	4.2903	8.7304	2.4792	10.3743
H20	5.5969	4.5292	6.7731	3.3906	7.9689	2.1469	6.9952	3.8743	9.1785	1.0840	8.3426	3.3957	9.3432	2.1500	8.0507	2.4957	6.2615	4.9567	10.1068		8.7304	4.2903	10.3743	2.4792
H21	4.6245	4.7886	3.3860	6.1955	3.8625	6.7582	2.1410	7.1998	3.3925	8.1479	1.0844	8.5107	2.1514	8.9313	4.9460	6.2496	2.4867	7.0760	4.2903	8.7304		9.3330	2.4752	10.0062
H22	4.7886	4.6245	6.1955	3.3860	6.7582	3.8625	7.1998	2.1410	8.1479	3.3925	8.5107	1.0844	8.9313	2.1514	6.2496	4.9460	7.0760	2.4867	8.7304	4.2903	9.3330		10.0062	2.4752
H23	5.2819	5.9636	3.8617	7.3541	3.3884	8.2618	3.3916	8.0040	2.1484	9.6140	2.1512	9.3876	1.0843	10.1176	4.2980	8.0122	4.2967	7.5458	2.4792	10.3743	2.4752	10.0062		11.1981
H24	5.9636	5.2819	7.3541	3.8617	8.2618	3.3884	8.0040	3.3916	9.6140	2.1484	9.3876	2.1512	10.1176	1.0843	8.0122	4.2980	7.5458	4.2967	10.3743	2.4792	10.0062	2.4752	11.1981

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.896	N1	C3	C5	115.700
N1	C3	C7	124.067	N2	N1	C3	114.896
N2	C4	C6	115.700	N2	C4	C8	124.067
C3	C5	C9	120.066	C3	C5	H15	118.499
C3	C7	C11	119.478	C3	C7	H17	119.136
C4	C6	C10	120.066	C4	C6	H16	118.499
C4	C8	C12	119.478	C4	C8	H18	119.136
C5	C3	C7	120.233	C5	C9	C13	119.817
C5	C9	H19	119.909	C6	C4	C8	120.233
C6	C10	C14	119.817	C6	C10	H20	119.909
C7	C11	C13	120.374	C7	C11	H21	119.739
C8	C12	C14	120.374	C8	C12	H22	119.739
C9	C5	H15	121.435	C9	C13	C11	120.032
C9	C13	H23	120.093	C10	C6	H16	121.435
C10	C14	C12	120.032	C10	C14	H24	120.093
C11	C7	H17	121.386	C11	C13	H23	119.875
C12	C8	H18	121.386	C12	C14	H24	119.875
C13	C9	H19	120.274	C13	C11	H21	119.886
C14	C10	H20	120.274	C14	C12	H22	119.886

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.202
2	N	-0.202
3	C	0.037
4	C	0.037
5	C	-0.067
6	C	-0.067
7	C	-0.034
8	C	-0.034
9	C	-0.110
10	C	-0.110
11	C	-0.115
12	C	-0.115
13	C	-0.096
14	C	-0.096
15	H	0.119
16	H	0.119
17	H	0.127
18	H	0.127
19	H	0.113
20	H	0.113
21	H	0.115
22	H	0.115
23	H	0.114
24	H	0.114

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	-66.307	4.743	0.000
y	4.743	-68.644	0.000
z	0.000	0.000	-86.705

Traceless
	x	y	z
x	11.368	4.743	0.000
y	4.743	7.861	0.000
z	0.000	0.000	-19.229

Polar
3z²-r²	-38.459
x²-y²	2.338
xy	4.743
xz	0.000
yz	0.000

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

	x	y	z
x	32.289	9.104	0.000
y	9.104	29.035	0.000
z	0.000	0.000	8.608

<r²> (average value of r²) Å²

<r²>	1090.370
(<r²>)^1/2	33.021

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: wB97X-D/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: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)