CCCBDB calculation results Page

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

Energy calculated at SVWN/6-311G**

	hartrees
Energy at 0K	-569.657942
Energy at 298.15K	-569.669167
HF Energy	-569.657942
Nuclear repulsion energy	755.771636

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 SVWN/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3129	3097	0.00
2	A_g	3126	3094	0.00
3	A_g	3118	3086	0.00
4	A_g	3111	3079	0.00
5	A_g	3102	3069	0.00
6	A_g	1637	1620	0.00
7	A_g	1617	1600	0.00
8	A_g	1526	1510	0.00
9	A_g	1462	1447	0.00
10	A_g	1448	1433	0.00
11	A_g	1414	1400	0.00
12	A_g	1279	1266	0.00
13	A_g	1207	1195	0.00
14	A_g	1137	1125	0.00
15	A_g	1126	1114	0.00
16	A_g	1058	1047	0.00
17	A_g	1025	1014	0.00
18	A_g	997	987	0.00
19	A_g	930	920	0.00
20	A_g	669	662	0.00
21	A_g	608	602	0.00
22	A_g	305	302	0.00
23	A_g	225	223	0.00
24	A_u	987	976	1.36
25	A_u	963	953	0.01
26	A_u	929	920	9.59
27	A_u	830	822	0.03
28	A_u	785	777	50.21
29	A_u	687	679	104.61
30	A_u	542	536	17.38
31	A_u	404	399	0.00
32	A_u	297	294	0.54
33	A_u	63	63	1.73
34	A_u	26	25	0.04
35	B_g	986	976	0.00
36	B_g	963	953	0.00
37	B_g	924	914	0.00
38	B_g	832	823	0.00
39	B_g	765	757	0.00
40	B_g	683	676	0.00
41	B_g	477	472	0.00
42	B_g	408	404	0.00
43	B_g	252	249	0.00
44	B_g	106	104	0.00
45	B_u	3129	3096	27.13
46	B_u	3126	3093	7.77
47	B_u	3118	3086	5.58
48	B_u	3111	3079	7.83
49	B_u	3102	3069	2.98
50	B_u	1632	1615	7.21
51	B_u	1612	1595	4.52
52	B_u	1480	1464	11.57
53	B_u	1451	1436	22.00
54	B_u	1410	1395	3.85
55	B_u	1279	1265	9.98
56	B_u	1265	1252	28.40
57	B_u	1137	1125	0.82
58	B_u	1122	1111	25.74
59	B_u	1064	1053	27.15
60	B_u	1021	1010	21.29
61	B_u	995	985	8.53
62	B_u	839	831	1.91
63	B_u	616	609	0.90
64	B_u	537	531	4.77
65	B_u	523	518	23.28
66	B_u	87	86	1.95

Unscaled Zero Point Vibrational Energy (zpe) 40908.4 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 40483.0 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 SVWN/6-311G**

A	B	C
0.09209	0.00997	0.00899

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

Geometric Data calculated at SVWN/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.010	0.627
N2	0.010	-0.627
C3	1.247	1.234
C4	-1.247	-1.234
C5	1.253	2.625
C6	-1.253	-2.625
C7	2.452	0.529
C8	-2.452	-0.529
C9	2.452	3.314
C10	-2.452	-3.314
C11	3.644	1.221
C12	-3.644	-1.221
C13	3.648	2.613
C14	-3.648	-2.613
H15	0.285	3.136
H16	-0.285	-3.136
H17	2.399	-0.563
H18	-2.399	0.563
H19	2.456	4.407
H20	-2.456	-4.407
H21	4.592	0.675
H22	-4.592	-0.675
H23	4.598	3.155
H24	-4.598	-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		1.2547	1.3954	2.2348	2.3631	3.4818	2.4634	2.7023	3.6438	4.6367	3.7016	4.0776	4.1621	4.8724	2.5257	3.7730	2.6863	2.3900	4.5129	5.5973	4.6017	4.7638	5.2554	5.9464
N2	1.2547		2.2348	1.3954	3.4818	2.3631	2.7023	2.4634	4.6367	3.6438	4.0776	3.7016	4.8724	4.1621	3.7730	2.5257	2.3900	2.6863	5.5973	4.5129	4.7638	4.6017	5.9464	5.2554
C3	1.3954	2.2348		3.5084	1.3917	4.5977	1.3953	4.0977	2.4041	5.8621	2.3969	5.4727	2.7691	6.2260	2.1315	4.6302	2.1337	3.7071	3.3960	6.7477	3.3909	6.1432	3.8626	7.3093
C4	2.2348	1.3954	3.5084		4.5977	1.3917	4.0977	1.3953	5.8621	2.4041	5.4727	2.3969	6.2260	2.7691	4.6302	2.1315	3.7071	2.1337	6.7477	3.3960	6.1432	3.3909	7.3093	3.8626
C5	2.3631	3.4818	1.3917	4.5977		5.8173	2.4148	4.8655	1.3831	6.9998	2.7734	6.2266	2.3958	7.1734	1.0935	5.9625	3.3878	4.1934	2.1503	7.9502	3.8671	6.7118	3.3873	8.2243
C6	3.4818	2.3631	4.5977	1.3917	5.8173		4.8655	2.4148	6.9998	1.3831	6.2266	2.7734	7.1734	2.3958	5.9625	1.0935	4.1934	3.3878	7.9502	2.1503	6.7118	3.8671	8.2243	3.3873
C7	2.4634	2.7023	1.3953	4.0977	2.4148	4.8655		5.0167	2.7848	6.2304	1.3784	6.3423	2.4028	6.8619	3.3892	4.5743	1.0935	4.8507	3.8778	6.9610	2.1450	7.1460	3.3911	7.9546
C8	2.7023	2.4634	4.0977	1.3953	4.8655	2.4148	5.0167		6.2304	2.7848	6.3423	1.3784	6.8619	2.4028	4.5743	3.3892	4.8507	1.0935	6.9610	3.8778	7.1460	2.1450	7.9546	3.3911
C9	3.6438	4.6367	2.4041	5.8621	1.3831	6.9998	2.7848	6.2304		8.2449	2.4089	7.5979	1.3866	8.5055	2.1738	7.0065	3.8773	5.5765	1.0931	9.1490	3.3977	8.0949	2.1522	9.5681
C10	4.6367	3.6438	5.8621	2.4041	6.9998	1.3831	6.2304	2.7848	8.2449		7.5979	2.4089	8.5055	1.3866	7.0065	2.1738	5.5765	3.8773	9.1490	1.0931	8.0949	3.3977	9.5681	2.1522
C11	3.7016	4.0776	2.3969	5.4727	2.7734	6.2266	1.3784	6.3423	2.4089	7.5979		7.6866	1.3921	8.2389	3.8661	5.8670	2.1756	6.0786	3.4005	8.2999	1.0937	8.4515	2.1563	9.3319
C12	4.0776	3.7016	5.4727	2.3969	6.2266	2.7734	6.3423	1.3784	7.5979	2.4089	7.6866		8.2389	1.3921	5.8670	3.8661	6.0786	2.1756	8.2999	3.4005	8.4515	1.0937	9.3319	2.1563
C13	4.1621	4.8724	2.7691	6.2260	2.3958	7.1734	2.4028	6.8619	1.3866	8.5055	1.3921	8.2389		8.9751	3.4032	6.9658	3.4130	6.3851	2.1540	9.3030	2.1556	8.8720	1.0935	10.0634
C14	4.8724	4.1621	6.2260	2.7691	7.1734	2.3958	6.8619	2.4028	8.5055	1.3866	8.2389	1.3921	8.9751		6.9658	3.4032	6.3851	3.4130	9.3030	2.1540	8.8720	2.1556	10.0634	1.0935
H15	2.5257	3.7730	2.1315	4.6302	1.0935	5.9625	3.3892	4.5743	2.1738	7.0065	3.8661	5.8670	3.4032	6.9658		6.2972	4.2597	3.7180	2.5156	8.0255	4.9598	6.1895	4.3128	7.9636
H16	3.7730	2.5257	4.6302	2.1315	5.9625	1.0935	4.5743	3.3892	7.0065	2.1738	5.8670	3.8661	6.9658	3.4032	6.2972		3.7180	4.2597	8.0255	2.5156	6.1895	4.9598	7.9636	4.3128
H17	2.6863	2.3900	2.1337	3.7071	3.3878	4.1934	1.0935	4.8507	3.8773	5.5765	2.1756	6.0786	3.4130	6.3851	4.2597	3.7180		4.9277	4.9703	6.1924	2.5184	6.9915	4.3195	7.4615
H18	2.3900	2.6863	3.7071	2.1337	4.1934	3.3878	4.8507	1.0935	5.5765	3.8773	6.0786	2.1756	6.3851	3.4130	3.7180	4.2597	4.9277		6.1924	4.9703	6.9915	2.5184	7.4615	4.3195
H19	4.5129	5.5973	3.3960	6.7477	2.1503	7.9502	3.8778	6.9610	1.0931	9.1490	3.4005	8.2999	2.1540	9.3030	2.5156	8.0255	4.9703	6.1924		10.0905	4.3001	8.6891	2.4814	10.3414
H20	5.5973	4.5129	6.7477	3.3960	7.9502	2.1503	6.9610	3.8778	9.1490	1.0931	8.2999	3.4005	9.3030	2.1540	8.0255	2.5156	6.1924	4.9703	10.0905		8.6891	4.3001	10.3414	2.4814
H21	4.6017	4.7638	3.3909	6.1432	3.8671	6.7118	2.1450	7.1460	3.3977	8.0949	1.0937	8.4515	2.1556	8.8720	4.9598	6.1895	2.5184	6.9915	4.3001	8.6891		9.2825	2.4797	9.9561
H22	4.7638	4.6017	6.1432	3.3909	6.7118	3.8671	7.1460	2.1450	8.0949	3.3977	8.4515	1.0937	8.8720	2.1556	6.1895	4.9598	6.9915	2.5184	8.6891	4.3001	9.2825		9.9561	2.4797
H23	5.2554	5.9464	3.8626	7.3093	3.3873	8.2243	3.3911	7.9546	2.1522	9.5681	2.1563	9.3319	1.0935	10.0634	4.3128	7.9636	4.3195	7.4615	2.4814	10.3414	2.4797	9.9561		11.1527
H24	5.9464	5.2554	7.3093	3.8626	8.2243	3.3873	7.9546	3.3911	9.5681	2.1522	9.3319	2.1563	10.0634	1.0935	7.9636	4.3128	7.4615	4.3195	10.3414	2.4814	9.9561	2.4797	11.1527

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.879	N1	C3	C5	115.968
N1	C3	C7	123.938	N2	N1	C3	114.879
N2	C4	C6	115.968	N2	C4	C8	123.938
C3	C5	C9	120.090	C3	C5	H15	117.610
C3	C7	C11	119.570	C3	C7	H17	117.523
C4	C6	C10	120.090	C4	C6	H16	117.610
C4	C8	C12	119.570	C4	C8	H18	117.523
C5	C3	C7	120.095	C5	C9	C13	119.761
C5	C9	H19	120.091	C6	C4	C8	120.095
C6	C10	C14	119.761	C6	C10	H20	120.091
C7	C11	C13	120.287	C7	C11	H21	119.937
C8	C12	C14	120.287	C8	C12	H22	119.937
C9	C5	H15	122.300	C9	C13	C11	120.197
C9	C13	H23	119.943	C10	C6	H16	122.300
C10	C14	C12	120.197	C10	C14	H24	119.943
C11	C7	H17	122.906	C11	C13	H23	119.859
C12	C8	H18	122.906	C12	C14	H24	119.859
C13	C9	H19	120.148	C13	C11	H21	119.776
C14	C10	H20	120.148	C14	C12	H22	119.776

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.201
2	N	-0.201
3	C	0.001
4	C	0.001
5	C	-0.068
6	C	-0.068
7	C	-0.023
8	C	-0.023
9	C	-0.126
10	C	-0.126
11	C	-0.133
12	C	-0.133
13	C	-0.110
14	C	-0.110
15	H	0.131
16	H	0.131
17	H	0.136
18	H	0.136
19	H	0.130
20	H	0.130
21	H	0.132
22	H	0.132
23	H	0.131
24	H	0.131

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	-65.854	5.614	0.000
y	5.614	-68.447	0.000
z	0.000	0.000	-86.994

Traceless
	x	y	z
x	11.866	5.614	0.000
y	5.614	7.977	0.000
z	0.000	0.000	-19.843

Polar
3z²-r²	-39.687
x²-y²	2.592
xy	5.614
xz	0.000
yz	0.000

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

	x	y	z
x	37.394	12.498	0.000
y	12.498	32.224	0.000
z	0.000	0.000	8.679

<r²> (average value of r²) Å²

<r²>	1076.529
(<r²>)^1/2	32.810

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: SVWN/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: SVWN/6-311G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)