CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-572.590603
Energy at 298.15K
HF Energy	-572.590603
Nuclear repulsion energy	750.946853

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3259	3104	0.00
2	A_g	3248	3094	0.00
3	A_g	3238	3084	0.00
4	A_g	3228	3075	0.00
5	A_g	3218	3066	0.00
6	A_g	1690	1610	0.00
7	A_g	1675	1595	0.00
8	A_g	1629	1552	0.00
9	A_g	1529	1457	0.00
10	A_g	1505	1434	0.00
11	A_g	1368	1303	0.00
12	A_g	1346	1282	0.00
13	A_g	1227	1168	0.00
14	A_g	1193	1137	0.00
15	A_g	1183	1127	0.00
16	A_g	1105	1053	0.00
17	A_g	1051	1002	0.00
18	A_g	1023	975	0.00
19	A_g	949	904	0.00
20	A_g	687	655	0.00
21	A_g	628	599	0.00
22	A_g	308	294	0.00
23	A_g	223	212	0.00
24	A_u	1020	971	0.04
25	A_u	1002	955	0.08
26	A_u	959	913	8.58
27	A_u	861	820	0.00
28	A_u	799	761	80.24
29	A_u	704	671	94.79
30	A_u	563	536	20.70
31	A_u	418	399	0.07
32	A_u	311	296	0.78
33	A_u	61	59	1.58
34	A_u	26i	25i	0.01
35	B_g	1019	971	0.00
36	B_g	1002	955	0.00
37	B_g	952	907	0.00
38	B_g	862	821	0.00
39	B_g	774	737	0.00
40	B_g	698	664	0.00
41	B_g	486	463	0.00
42	B_g	422	402	0.00
43	B_g	252	240	0.00
44	B_g	92	87	0.00
45	B_u	3259	3104	11.19
46	B_u	3247	3093	34.60
47	B_u	3238	3084	34.80
48	B_u	3228	3075	16.97
49	B_u	3218	3066	1.33
50	B_u	1682	1602	0.83
51	B_u	1665	1586	4.20
52	B_u	1538	1466	10.00
53	B_u	1503	1431	11.84
54	B_u	1364	1299	10.33
55	B_u	1339	1275	1.85
56	B_u	1275	1215	24.13
57	B_u	1192	1135	1.70
58	B_u	1184	1127	26.65
59	B_u	1110	1057	13.88
60	B_u	1051	1002	19.41
61	B_u	1022	974	2.87
62	B_u	846	806	0.30
63	B_u	634	604	0.57
64	B_u	550	524	1.85
65	B_u	533	508	26.37
66	B_u	78	74	1.99

Unscaled Zero Point Vibrational Energy (zpe) 42247.5 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 40245.0 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 wB97X-D/cc-pVDZ

A	B	C
0.09156	0.00978	0.00883

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.002	0.620
N2	0.002	-0.620
C3	1.284	1.234
C4	-1.284	-1.234
C5	1.285	2.629
C6	-1.285	-2.629
C7	2.492	0.526
C8	-2.492	-0.526
C9	2.492	3.325
C10	-2.492	-3.325
C11	3.692	1.226
C12	-3.692	-1.226
C13	3.697	2.625
C14	-3.697	-2.625
H15	0.333	3.151
H16	-0.333	-3.151
H17	2.475	-0.558
H18	-2.475	0.558
H19	2.491	4.411
H20	-2.491	-4.411
H21	4.633	0.683
H22	-4.633	-0.683
H23	4.640	3.163
H24	-4.640	-3.163

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		1.2408	1.4253	2.2544	2.3858	3.4935	2.4965	2.7416	3.6798	4.6659	3.7441	4.1264	4.2073	4.9175	2.5525	3.7857	2.7430	2.4731	4.5371	5.6133	4.6353	4.8101	5.2930	5.9853
N2	1.2408		2.2544	1.4253	3.4935	2.3858	2.7416	2.4965	4.6659	3.6798	4.1264	3.7441	4.9175	4.2073	3.7857	2.5525	2.4731	2.7430	5.6133	4.5371	4.8101	4.6353	5.9853	5.2930
C3	1.4253	2.2544		3.5621	1.3948	4.6395	1.4004	4.1668	2.4153	5.9205	2.4084	5.5515	2.7848	6.3009	2.1397	4.6736	2.1517	3.8190	3.3984	6.7911	3.3936	6.2194	3.8708	7.3778
C4	2.2544	1.4253	3.5621		4.6395	1.3948	4.1668	1.4004	5.9205	2.4153	5.5515	2.4084	6.3009	2.7848	4.6736	2.1397	3.8190	2.1517	6.7911	3.3984	6.2194	3.3936	7.3778	3.8708
C5	2.3858	3.4935	1.3948	4.6395		5.8526	2.4246	4.9221	1.3938	7.0517	2.7862	6.2959	2.4116	7.2404	1.0859	6.0020	3.4019	4.2923	2.1516	7.9888	3.8722	6.7812	3.3971	8.2859
C6	3.4935	2.3858	4.6395	1.3948	5.8526		4.9221	2.4246	7.0517	1.3938	6.2959	2.7862	7.2404	2.4116	6.0020	1.0859	4.2923	3.4019	7.9888	2.1516	6.7812	3.8722	8.2859	3.3971
C7	2.4965	2.7416	1.4004	4.1668	2.4246	4.9221		5.0949	2.7991	6.2997	1.3891	6.4284	2.4196	6.9453	3.3988	4.6373	1.0847	4.9672	3.8848	7.0151	2.1458	7.2269	3.4007	8.0302
C8	2.7416	2.4965	4.1668	1.4004	4.9221	2.4246	5.0949		6.2997	2.7991	6.4284	1.3891	6.9453	2.4196	4.6373	3.3988	4.9672	1.0847	7.0151	3.8848	7.2269	2.1458	8.0302	3.4007
C9	3.6798	4.6659	2.4153	5.9205	1.3938	7.0517	2.7991	6.2997		8.3117	2.4180	7.6793	1.3931	8.5857	2.1667	7.0658	3.8837	5.6860	1.0857	9.2026	3.4007	8.1750	2.1536	9.6423
C10	4.6659	3.6798	5.9205	2.4153	7.0517	1.3938	6.2997	2.7991	8.3117		7.6793	2.4180	8.5857	1.3931	7.0658	2.1667	5.6860	3.8837	9.2026	1.0857	8.1750	3.4007	9.6423	2.1536
C11	3.7441	4.1264	2.4084	5.5515	2.7862	6.2959	1.3891	6.4284	2.4180	7.6793		7.7815	1.3988	8.3326	3.8718	5.9466	2.1603	6.2032	3.4041	8.3673	1.0860	8.5410	2.1563	9.4179
C12	4.1264	3.7441	5.5515	2.4084	6.2959	2.7862	6.4284	1.3891	7.6793	2.4180	7.7815		8.3326	1.3988	5.9466	3.8718	6.2032	2.1603	8.3673	3.4041	8.5410	1.0860	9.4179	2.1563
C13	4.2073	4.9175	2.7848	6.3009	2.4116	7.2404	2.4196	6.9453	1.3931	8.5857	1.3988	8.3326		9.0678	3.4047	7.0426	3.4097	6.5083	2.1551	9.3698	2.1562	8.9619	1.0860	10.1491
C14	4.9175	4.2073	6.3009	2.7848	7.2404	2.4116	6.9453	2.4196	8.5857	1.3931	8.3326	1.3988	9.0678		7.0426	3.4047	6.5083	3.4097	9.3698	2.1551	8.9619	2.1562	10.1491	1.0860
H15	2.5525	3.7857	2.1397	4.6736	1.0859	6.0020	3.3988	4.6373	2.1667	7.0658	3.8718	5.9466	3.4047	7.0426		6.3367	4.2830	3.8215	2.4990	8.0719	4.9578	6.2730	4.3071	8.0372
H16	3.7857	2.5525	4.6736	2.1397	6.0020	1.0859	4.6373	3.3988	7.0658	2.1667	5.9466	3.8718	7.0426	3.4047	6.3367		3.8215	4.2830	8.0719	2.4990	6.2730	4.9578	8.0372	4.3071
H17	2.7430	2.4731	2.1517	3.8190	3.4019	4.2923	1.0847	4.9672	3.8837	5.6860	2.1603	6.2032	3.4097	6.5083	4.2830	3.8215		5.0736	4.9694	6.2849	2.4892	7.1083	4.3055	7.5765
H18	2.4731	2.7430	3.8190	2.1517	4.2923	3.4019	4.9672	1.0847	5.6860	3.8837	6.2032	2.1603	6.5083	3.4097	3.8215	4.2830	5.0736		6.2849	4.9694	7.1083	2.4892	7.5765	4.3055
H19	4.5371	5.6133	3.3984	6.7911	2.1516	7.9888	3.8848	7.0151	1.0857	9.2026	3.4041	8.3673	2.1551	9.3698	2.4990	8.0719	4.9694	6.2849		10.1315	4.3000	8.7571	2.4853	10.4028
H20	5.6133	4.5371	6.7911	3.3984	7.9888	2.1516	7.0151	3.8848	9.2026	1.0857	8.3673	3.4041	9.3698	2.1551	8.0719	2.4990	6.2849	4.9694	10.1315		8.7571	4.3000	10.4028	2.4853
H21	4.6353	4.8101	3.3936	6.2194	3.8722	6.7812	2.1458	7.2269	3.4007	8.1750	1.0860	8.5410	2.1562	8.9619	4.9578	6.2730	2.4892	7.1083	4.3000	8.7571		9.3651	2.4807	10.0384
H22	4.8101	4.6353	6.2194	3.3936	6.7812	3.8722	7.2269	2.1458	8.1750	3.4007	8.5410	1.0860	8.9619	2.1562	6.2730	4.9578	7.1083	2.4892	8.7571	4.3000	9.3651		10.0384	2.4807
H23	5.2930	5.9853	3.8708	7.3778	3.3971	8.2859	3.4007	8.0302	2.1536	9.6423	2.1563	9.4179	1.0860	10.1491	4.3071	8.0372	4.3055	7.5765	2.4853	10.4028	2.4807	10.0384		11.2312
H24	5.9853	5.2930	7.3778	3.8708	8.2859	3.3971	8.0302	3.4007	9.6423	2.1536	9.4179	2.1563	10.1491	1.0860	8.0372	4.3071	7.5765	4.3055	10.4028	2.4853	10.0384	2.4807	11.2312

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.296	N1	C3	C5	115.550
N1	C3	C7	124.133	N2	N1	C3	115.296
N2	C4	C6	115.550	N2	C4	C8	124.133
C3	C5	C9	120.020	C3	C5	H15	118.680
C3	C7	C11	119.388	C3	C7	H17	119.417
C4	C6	C10	120.020	C4	C6	H16	118.680
C4	C8	C12	119.388	C4	C8	H18	119.417
C5	C3	C7	120.317	C5	C9	C13	119.838
C5	C9	H19	119.885	C6	C4	C8	120.317
C6	C10	C14	119.838	C6	C10	H20	119.885
C7	C11	C13	120.426	C7	C11	H21	119.706
C8	C12	C14	120.426	C8	C12	H22	119.706
C9	C5	H15	121.300	C9	C13	C11	120.010
C9	C13	H23	120.109	C10	C6	H16	121.300
C10	C14	C12	120.010	C10	C14	H24	120.109
C11	C7	H17	121.195	C11	C13	H23	119.881
C12	C8	H18	121.195	C12	C14	H24	119.881
C13	C9	H19	120.277	C13	C11	H21	119.868
C14	C10	H20	120.277	C14	C12	H22	119.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.000
2	N	-0.000
3	C	-1.027
4	C	-1.027
5	C	0.405
6	C	0.405
7	C	0.458
8	C	0.458
9	C	-0.278
10	C	-0.278
11	C	-0.317
12	C	-0.317
13	C	-0.052
14	C	-0.052
15	H	0.161
16	H	0.161
17	H	0.175
18	H	0.175
19	H	0.159
20	H	0.159
21	H	0.159
22	H	0.159
23	H	0.156
24	H	0.156

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	-66.547	4.845	0.000
y	4.845	-68.986	0.000
z	0.000	0.000	-87.654

Traceless
	x	y	z
x	11.773	4.845	0.000
y	4.845	8.114	0.000
z	0.000	0.000	-19.887

Polar
3z²-r²	-39.775
x²-y²	2.439
xy	4.845
xz	0.000
yz	0.000

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

	x	y	z
x	33.558	9.222	0.000
y	9.222	30.272	0.000
z	0.000	0.000	11.838

<r²> (average value of r²) Å²

<r²>	1095.326
(<r²>)^1/2	33.096

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: wB97X-D/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)