CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-568.926965
Energy at 298.15K	-568.939317
HF Energy	-568.926965
Nuclear repulsion energy	748.995733

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3437	3093	0.00
2	A_g	3426	3083	0.00
3	A_g	3413	3071	0.00
4	A_g	3399	3058	0.00
5	A_g	3386	3047	0.00
6	A_g	1806	1626	0.00
7	A_g	1787	1608	0.00
8	A_g	1770	1593	0.00
9	A_g	1649	1484	0.00
10	A_g	1611	1450	0.00
11	A_g	1482	1334	0.00
12	A_g	1387	1249	0.00
13	A_g	1315	1183	0.00
14	A_g	1291	1162	0.00
15	A_g	1277	1150	0.00
16	A_g	1186	1068	0.00
17	A_g	1124	1011	0.00
18	A_g	1094	985	0.00
19	A_g	998	898	0.00
20	A_g	739	665	0.00
21	A_g	683	615	0.00
22	A_g	324	292	0.00
23	A_g	233	210	0.00
24	A_u	1158	1042	1.05
25	A_u	1143	1028	0.02
26	A_u	1095	985	17.95
27	A_u	984	885	0.03
28	A_u	901	811	133.49
29	A_u	791	711	140.37
30	A_u	624	562	28.89
31	A_u	466	419	0.08
32	A_u	346	311	0.96
33	A_u	71	64	1.84
34	A_u	30	27	0.03
35	B_g	1158	1042	0.00
36	B_g	1143	1029	0.00
37	B_g	1089	980	0.00
38	B_g	985	887	0.00
39	B_g	882	793	0.00
40	B_g	783	704	0.00
41	B_g	552	497	0.00
42	B_g	468	422	0.00
43	B_g	298	268	0.00
44	B_g	122	110	0.00
45	B_u	3437	3093	19.17
46	B_u	3426	3083	50.30
47	B_u	3412	3071	84.30
48	B_u	3399	3058	35.26
49	B_u	3386	3047	0.63
50	B_u	1797	1618	3.06
51	B_u	1775	1597	5.26
52	B_u	1656	1490	44.75
53	B_u	1607	1446	19.77
54	B_u	1476	1329	2.23
55	B_u	1384	1245	10.39
56	B_u	1360	1224	9.91
57	B_u	1301	1170	14.26
58	B_u	1275	1147	14.60
59	B_u	1190	1071	15.16
60	B_u	1124	1011	14.18
61	B_u	1095	985	0.38
62	B_u	892	803	1.97
63	B_u	688	619	0.51
64	B_u	590	531	4.48
65	B_u	564	508	28.80
66	B_u	87	78	1.78

Unscaled Zero Point Vibrational Energy (zpe) 45410.8 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 40865.2 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 HF/LANL2DZ

A	B	C
0.09188	0.00964	0.00872

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.018	0.621
N2	-0.018	-0.621
C3	1.305	1.242
C4	-1.305	-1.242
C5	1.301	2.635
C6	-1.301	-2.635
C7	2.515	0.538
C8	-2.515	-0.538
C9	2.506	3.337
C10	-2.506	-3.337
C11	3.714	1.242
C12	-3.714	-1.242
C13	3.714	2.641
C14	-3.714	-2.641
H15	0.360	3.149
H16	-0.360	-3.149
H17	2.505	-0.532
H18	-2.505	0.532
H19	2.501	4.409
H20	-2.501	-4.409
H21	4.644	0.708
H22	-4.644	-0.708
H23	4.643	3.177
H24	-4.643	-3.177

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		1.2424	1.4287	2.2841	2.3880	3.5127	2.4985	2.7850	3.6836	4.6941	3.7483	4.1709	4.2125	4.9566	2.5510	3.7887	2.7411	2.5237	4.5295	5.6253	4.6274	4.8477	5.2846	6.0121
N2	1.2424		2.2841	1.4287	3.5127	2.3880	2.7850	2.4985	4.6941	3.6836	4.1709	3.7483	4.9566	4.2125	3.7887	2.5510	2.5237	2.7411	5.6253	4.5295	4.8477	4.6274	6.0121	5.2846
C3	1.4287	2.2841		3.6017	1.3935	4.6706	1.3999	4.2135	2.4155	5.9568	2.4097	5.5995	2.7866	6.3452	2.1282	4.6955	2.1413	3.8746	3.3859	6.8125	3.3820	6.2601	3.8589	7.4091
C4	2.2841	1.4287	3.6017		4.6706	1.3935	4.2135	1.3999	5.9568	2.4155	5.5995	2.4097	6.3452	2.7866	4.6955	2.1282	3.8746	2.1413	6.8125	3.3859	6.2601	3.3820	7.4091	3.8589
C5	2.3880	3.5127	1.3935	4.6706		5.8770	2.4232	4.9623	1.3950	7.0820	2.7869	6.3386	2.4137	7.2791	1.0714	6.0177	3.3881	4.3476	2.1420	8.0044	3.8591	6.8204	3.3862	8.3129
C6	3.5127	2.3880	4.6706	1.3935	5.8770		4.9623	2.4232	7.0820	1.3950	6.3386	2.7869	7.2791	2.4137	6.0177	1.0714	4.3476	3.3881	8.0044	2.1420	6.8204	3.8591	8.3129	3.3862
C7	2.4985	2.7850	1.3999	4.2135	2.4232	4.9623		5.1433	2.7990	6.3422	1.3907	6.4782	2.4211	6.9933	3.3849	4.6754	1.0699	5.0193	3.8709	7.0449	2.1363	7.2667	3.3902	8.0644
C8	2.7850	2.4985	4.2135	1.3999	4.9623	2.4232	5.1433		6.3422	2.7990	6.4782	1.3907	6.9933	2.4211	4.6754	3.3849	5.0193	1.0699	7.0449	3.8709	7.2667	2.1363	8.0644	3.3902
C9	3.6836	4.6941	2.4155	5.9568	1.3950	7.0820	2.7990	6.3422		8.3464	2.4185	7.7238	1.3942	8.6272	2.1539	7.0910	3.8689	5.7423	1.0719	9.2234	3.3885	8.2153	2.1430	9.6716
C10	4.6941	3.6836	5.9568	2.4155	7.0820	1.3950	6.3422	2.7990	8.3464		7.7238	2.4185	8.6272	1.3942	7.0910	2.1539	5.7423	3.8689	9.2234	1.0719	8.2153	3.3885	9.6716	2.1430
C11	3.7483	4.1709	2.4097	5.5995	2.7869	6.3386	1.3907	6.4782	2.4185	7.7238		7.8326	1.3993	8.3820	3.8580	5.9900	2.1470	6.2591	3.3914	8.4001	1.0722	8.5829	2.1464	9.4535
C12	4.1709	3.7483	5.5995	2.4097	6.3386	2.7869	6.4782	1.3907	7.7238	2.4185	7.8326		8.3820	1.3993	5.9900	3.8580	6.2591	2.1470	8.4001	3.3914	8.5829	1.0722	9.4535	2.1464
C13	4.2125	4.9566	2.7866	6.3452	2.4137	7.2791	2.4211	6.9933	1.3942	8.6272	1.3993	8.3820		9.1149	3.3920	7.0800	3.3958	6.5667	2.1439	9.3986	2.1449	9.0045	1.0723	10.1829
C14	4.9566	4.2125	6.3452	2.7866	7.2791	2.4137	6.9933	2.4211	8.6272	1.3942	8.3820	1.3993	9.1149		7.0800	3.3920	6.5667	3.3958	9.3986	2.1439	9.0045	2.1449	10.1829	1.0723
H15	2.5510	3.7887	2.1282	4.6955	1.0714	6.0177	3.3849	4.6754	2.1539	7.0910	3.8580	5.9900	3.3920	7.0800		6.3388	4.2597	3.8802	2.4840	8.0813	4.9302	6.3186	4.2827	8.0653
H16	3.7887	2.5510	4.6955	2.1282	6.0177	1.0714	4.6754	3.3849	7.0910	2.1539	5.9900	3.8580	7.0800	3.3920	6.3388		3.8802	4.2597	8.0813	2.4840	6.3186	4.9302	8.0653	4.2827
H17	2.7411	2.5237	2.1413	3.8746	3.3881	4.3476	1.0699	5.0193	3.8689	5.7423	2.1470	6.2591	3.3958	6.5667	4.2597	3.8802		5.1208	4.9408	6.3315	2.4732	7.1509	4.2811	7.6213
H18	2.5237	2.7411	3.8746	2.1413	4.3476	3.3881	5.0193	1.0699	5.7423	3.8689	6.2591	2.1470	6.5667	3.3958	3.8802	4.2597	5.1208		6.3315	4.9408	7.1509	2.4732	7.6213	4.2811
H19	4.5295	5.6253	3.3859	6.8125	2.1420	8.0044	3.8709	7.0449	1.0719	9.2234	3.3914	8.4001	2.1439	9.3986	2.4840	8.0813	4.9408	6.3315		10.1379	4.2763	8.7888	2.4710	10.4203
H20	5.6253	4.5295	6.8125	3.3859	8.0044	2.1420	7.0449	3.8709	9.2234	1.0719	8.4001	3.3914	9.3986	2.1439	8.0813	2.4840	6.3315	4.9408	10.1379		8.7888	4.2763	10.4203	2.4710
H21	4.6274	4.8477	3.3820	6.2601	3.8591	6.8204	2.1363	7.2667	3.3885	8.2153	1.0722	8.5829	2.1449	9.0045	4.9302	6.3186	2.4732	7.1509	4.2763	8.7888		9.3959	2.4685	10.0672
H22	4.8477	4.6274	6.2601	3.3820	6.8204	3.8591	7.2667	2.1363	8.2153	3.3885	8.5829	1.0722	9.0045	2.1449	6.3186	4.9302	7.1509	2.4732	8.7888	4.2763	9.3959		10.0672	2.4685
H23	5.2846	6.0121	3.8589	7.4091	3.3862	8.3129	3.3902	8.0644	2.1430	9.6716	2.1464	9.4535	1.0723	10.1829	4.2827	8.0653	4.2811	7.6213	2.4710	10.4203	2.4685	10.0672		11.2517
H24	6.0121	5.2846	7.4091	3.8589	8.3129	3.3862	8.0644	3.3902	9.6716	2.1430	9.4535	2.1464	10.1829	1.0723	8.0653	4.2827	7.6213	4.2811	10.4203	2.4710	10.0672	2.4685	11.2517

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	117.372	N1	C3	C5	115.582
N1	C3	C7	124.084	N2	N1	C3	117.372
N2	C4	C6	115.582	N2	C4	C8	124.084
C3	C5	C9	120.047	C3	C5	H15	118.821
C3	C7	C11	119.424	C3	C7	H17	119.624
C4	C6	C10	120.047	C4	C6	H16	118.821
C4	C8	C12	119.424	C4	C8	H18	119.624
C5	C3	C7	120.334	C5	C9	C13	119.848
C5	C9	H19	119.949	C6	C4	C8	120.334
C6	C10	C14	119.848	C6	C10	H20	119.949
C7	C11	C13	120.404	C7	C11	H21	119.754
C8	C12	C14	120.404	C8	C12	H22	119.754
C9	C5	H15	121.131	C9	C13	C11	119.942
C9	C13	H23	120.087	C10	C6	H16	121.131
C10	C14	C12	119.942	C10	C14	H24	120.087
C11	C7	H17	120.952	C11	C13	H23	119.971
C12	C8	H18	120.952	C12	C14	H24	119.971
C13	C9	H19	120.203	C13	C11	H21	119.841
C14	C10	H20	120.203	C14	C12	H22	119.841

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	N	-0.189
2	N	-0.189
3	C	0.215
4	C	0.215
5	C	-0.302
6	C	-0.302
7	C	-0.248
8	C	-0.248
9	C	-0.202
10	C	-0.202
11	C	-0.203
12	C	-0.203
13	C	-0.213
14	C	-0.213
15	H	0.236
16	H	0.236
17	H	0.260
18	H	0.260
19	H	0.216
20	H	0.216
21	H	0.214
22	H	0.214
23	H	0.216
24	H	0.216

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	-67.455	4.912	0.000
y	4.912	-70.072	0.000
z	0.000	0.000	-90.621

Traceless
	x	y	z
x	12.892	4.912	0.000
y	4.912	8.966	0.000
z	0.000	0.000	-21.858

Polar
3z²-r²	-43.716
x²-y²	2.617
xy	4.912
xz	0.000
yz	0.000

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

	x	y	z
x	28.254	7.700	0.000
y	7.700	26.787	0.000
z	0.000	0.000	7.756

<r²> (average value of r²) Å²

<r²>	1109.113
(<r²>)^1/2	33.303

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HF/LANL2DZ

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: HF/LANL2DZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)