CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-562.082645
Energy at 298.15K	-562.094150
HF Energy	-562.082645
Nuclear repulsion energy	747.698717

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3750	3062	0.00
2	A_g	3744	3057	0.00
3	A_g	3735	3049	0.00
4	A_g	3728	3044	0.00
5	A_g	3712	3031	0.00
6	A_g	1930	1576	0.00
7	A_g	1921	1569	0.00
8	A_g	1852	1512	0.00
9	A_g	1774	1449	0.00
10	A_g	1729	1412	0.00
11	A_g	1540	1258	0.00
12	A_g	1394	1138	0.00
13	A_g	1373	1121	0.00
14	A_g	1348	1101	0.00
15	A_g	1264	1032	0.00
16	A_g	1201	980	0.00
17	A_g	1189	970	0.00
18	A_g	1156	944	0.00
19	A_g	1033	843	0.00
20	A_g	760	621	0.00
21	A_g	707	577	0.00
22	A_g	325	265	0.00
23	A_g	234	191	0.00
24	A_u	1206	985	0.02
25	A_u	1191	972	0.02
26	A_u	1126	919	3.82
27	A_u	1030	841	0.00
28	A_u	926	756	25.62
29	A_u	826	675	19.93
30	A_u	636	520	1.83
31	A_u	479	391	0.03
32	A_u	355	290	0.67
33	A_u	69	57	0.49
34	A_u	17	14	0.01
35	B_g	1206	985	0.00
36	B_g	1191	972	0.00
37	B_g	1121	915	0.00
38	B_g	1031	841	0.00
39	B_g	902	736	0.00
40	B_g	823	672	0.00
41	B_g	556	454	0.00
42	B_g	479	391	0.00
43	B_g	268	219	0.00
44	B_g	78	63	0.00
45	B_u	3749	3061	7.36
46	B_u	3744	3057	39.18
47	B_u	3735	3049	19.10
48	B_u	3728	3044	0.23
49	B_u	3712	3031	2.75
50	B_u	1930	1576	2.64
51	B_u	1914	1563	4.04
52	B_u	1781	1454	32.69
53	B_u	1727	1410	25.51
54	B_u	1532	1251	4.70
55	B_u	1433	1170	3.99
56	B_u	1374	1122	0.71
57	B_u	1348	1101	11.61
58	B_u	1265	1033	0.64
59	B_u	1202	981	0.39
60	B_u	1173	958	7.03
61	B_u	1154	942	11.69
62	B_u	937	765	0.07
63	B_u	711	581	0.31
64	B_u	601	491	9.22
65	B_u	557	455	20.84
66	B_u	89	72	1.11

Unscaled Zero Point Vibrational Energy (zpe) 48153.2 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 39317.1 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/STO-3G

A	B	C
0.09188	0.00961	0.00870

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

Geometric Data calculated at HF/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.041	0.637
N2	0.041	-0.637
C3	1.289	1.277
C4	-1.289	-1.277
C5	1.294	2.669
C6	-1.294	-2.669
C7	2.495	0.577
C8	-2.495	-0.577
C9	2.495	3.360
C10	-2.495	-3.360
C11	3.691	1.273
C12	-3.691	-1.273
C13	3.694	2.662
C14	-3.694	-2.662
H15	0.349	3.198
H16	-0.349	-3.198
H17	2.481	-0.505
H18	-2.481	0.505
H19	2.497	4.442
H20	-2.497	-4.442
H21	4.628	0.731
H22	-4.628	-0.731
H23	4.633	3.200
H24	-4.633	-3.200

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		1.2768	1.4763	2.2850	2.4316	3.5358	2.5371	2.7379	3.7210	4.6900	3.7861	4.1195	4.2484	4.9218	2.5910	3.8479	2.7684	2.4431	4.5737	5.6415	4.6706	4.7870	5.3311	5.9842
N2	1.2768		2.2850	1.4763	3.5358	2.4316	2.7379	2.5371	4.6900	3.7210	4.1195	3.7861	4.9218	4.2484	3.8479	2.5910	2.4431	2.7684	5.6415	4.5737	4.7870	4.6706	5.9842	5.3311
C3	1.4763	2.2850		3.6292	1.3923	4.7166	1.3944	4.2141	2.4066	5.9850	2.4020	5.5951	2.7748	6.3517	2.1391	4.7659	2.1437	3.8481	3.3875	6.8587	3.3837	6.2491	3.8577	7.4243
C4	2.2850	1.4763	3.6292		4.7166	1.3923	4.2141	1.3944	5.9850	2.4066	5.5951	2.4020	6.3517	2.7748	4.7659	2.1391	3.8481	2.1437	6.8587	3.3875	6.2491	3.3837	7.4243	3.8577
C5	2.4316	3.5358	1.3923	4.7166		5.9329	2.4126	4.9897	1.3855	7.1208	2.7745	6.3554	2.3998	7.3006	1.0829	6.0936	3.3890	4.3511	2.1422	8.0586	3.8570	6.8292	3.3814	8.3416
C6	3.5358	2.4316	4.7166	1.3923	5.9329		4.9897	2.4126	7.1208	1.3855	6.3554	2.7745	7.3006	2.3998	6.0936	1.0829	4.3511	3.3890	8.0586	2.1422	6.8292	3.8570	8.3416	3.3814
C7	2.5371	2.7379	1.3944	4.2141	2.4126	4.9897		5.1221	2.7824	6.3563	1.3836	6.4570	2.4047	6.9852	3.3878	4.7271	1.0822	4.9764	3.8648	7.0790	2.1389	7.2428	3.3839	8.0674
C8	2.7379	2.5371	4.2141	1.3944	4.9897	2.4126	5.1221		6.3563	2.7824	6.4570	1.3836	6.9852	2.4047	4.7271	3.3878	4.9764	1.0822	7.0790	3.8648	7.2428	2.1389	8.0674	3.3839
C9	3.7210	4.6900	2.4066	5.9850	1.3855	7.1208	2.7824	6.3563		8.3697	2.4052	7.7286	1.3867	8.6349	2.1522	7.1483	3.8646	5.7366	1.0824	9.2620	3.3852	8.2147	2.1441	9.6874
C10	4.6900	3.7210	5.9850	2.4066	7.1208	1.3855	6.3563	2.7824	8.3697		7.7286	2.4052	8.6349	1.3867	7.1483	2.1522	5.7366	3.8646	9.2620	1.0824	8.2147	3.3852	9.6874	2.1441
C11	3.7861	4.1195	2.4020	5.5951	2.7745	6.3554	1.3836	6.4570	2.4052	7.7286		7.8089	1.3892	8.3677	3.8572	6.0262	2.1507	6.2194	3.3868	8.4232	1.0826	8.5576	2.1452	9.4501
C12	4.1195	3.7861	5.5951	2.4020	6.3554	2.7745	6.4570	1.3836	7.7286	2.4052	7.8089		8.3677	1.3892	6.0262	3.8572	6.2194	2.1507	8.4232	3.3868	8.5576	1.0826	9.4501	2.1452
C13	4.2484	4.9218	2.7748	6.3517	2.3998	7.3006	2.4047	6.9852	1.3867	8.6349	1.3892	8.3677		9.1058	3.3874	7.1196	3.3913	6.5403	2.1450	9.4227	2.1452	8.9873	1.0829	10.1834
C14	4.9218	4.2484	6.3517	2.7748	7.3006	2.3998	6.9852	2.4047	8.6349	1.3867	8.3677	1.3892	9.1058		7.1196	3.3874	6.5403	3.3913	9.4227	2.1450	8.9873	2.1452	10.1834	1.0829
H15	2.5910	3.8479	2.1391	4.7659	1.0829	6.0936	3.3878	4.7271	2.1522	7.1483	3.8572	6.0262	3.3874	7.1196		6.4349	4.2731	3.9067	2.4818	8.1533	4.9398	6.3417	4.2844	8.1096
H16	3.8479	2.5910	4.7659	2.1391	6.0936	1.0829	4.7271	3.3878	7.1483	2.1522	6.0262	3.8572	7.1196	3.3874	6.4349		3.9067	4.2731	8.1533	2.4818	6.3417	4.9398	8.1096	4.2844
H17	2.7684	2.4431	2.1437	3.8481	3.3890	4.3511	1.0822	4.9764	3.8646	5.7366	2.1507	6.2194	3.3913	6.5403	4.2731	3.9067		5.0631	4.9470	6.3463	2.4781	7.1128	4.2849	7.6075
H18	2.4431	2.7684	3.8481	2.1437	4.3511	3.3890	4.9764	1.0822	5.7366	3.8646	6.2194	2.1507	6.5403	3.3913	3.9067	4.2731	5.0631		6.3463	4.9470	7.1128	2.4781	7.6075	4.2849
H19	4.5737	5.6415	3.3875	6.8587	2.1422	8.0586	3.8648	7.0790	1.0824	9.2620	3.3868	8.4232	2.1450	9.4227	2.4818	8.1533	4.9470	6.3463		10.1912	4.2796	8.8052	2.4714	10.4518
H20	5.6415	4.5737	6.8587	3.3875	8.0586	2.1422	7.0790	3.8648	9.2620	1.0824	8.4232	3.3868	9.4227	2.1450	8.1533	2.4818	6.3463	4.9470	10.1912		8.8052	4.2796	10.4518	2.4714
H21	4.6706	4.7870	3.3837	6.2491	3.8570	6.8292	2.1389	7.2428	3.3852	8.2147	1.0826	8.5576	2.1452	8.9873	4.9398	6.3417	2.4781	7.1128	4.2796	8.8052		9.3717	2.4688	10.0616
H22	4.7870	4.6706	6.2491	3.3837	6.8292	3.8570	7.2428	2.1389	8.2147	3.3852	8.5576	1.0826	8.9873	2.1452	6.3417	4.9398	7.1128	2.4781	8.8052	4.2796	9.3717		10.0616	2.4688
H23	5.3311	5.9842	3.8577	7.4243	3.3814	8.3416	3.3839	8.0674	2.1441	9.6874	2.1452	9.4501	1.0829	10.1834	4.2844	8.1096	4.2849	7.6075	2.4714	10.4518	2.4688	10.0616		11.2620
H24	5.9842	5.3311	7.4243	3.8577	8.3416	3.3814	8.0674	3.3839	9.6874	2.1441	9.4501	2.1452	10.1834	1.0829	8.1096	4.2844	7.6075	4.2849	10.4518	2.4714	10.0616	2.4688	11.2620

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	111.991	N1	C3	C5	115.886
N1	C3	C7	124.180	N2	N1	C3	111.991
N2	C4	C6	115.886	N2	C4	C8	124.180
C3	C5	C9	120.072	C3	C5	H15	119.053
C3	C7	C11	119.689	C3	C7	H17	119.363
C4	C6	C10	120.072	C4	C6	H16	119.053
C4	C8	C12	119.689	C4	C8	H18	119.363
C5	C3	C7	119.934	C5	C9	C13	119.917
C5	C9	H19	119.960	C6	C4	C8	119.934
C6	C10	C14	119.917	C6	C10	H20	119.960
C7	C11	C13	120.284	C7	C11	H21	119.794
C8	C12	C14	120.284	C8	C12	H22	119.794
C9	C5	H15	120.875	C9	C13	C11	120.103
C9	C13	H23	120.004	C10	C6	H16	120.875
C10	C14	C12	120.103	C10	C14	H24	120.004
C11	C7	H17	120.948	C11	C13	H23	119.893
C12	C8	H18	120.948	C12	C14	H24	119.893
C13	C9	H19	120.122	C13	C11	H21	119.921
C14	C10	H20	120.122	C14	C12	H22	119.921

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	N	-0.129
2	N	-0.129
3	C	0.064
4	C	0.064
5	C	-0.055
6	C	-0.055
7	C	-0.060
8	C	-0.060
9	C	-0.064
10	C	-0.064
11	C	-0.063
12	C	-0.063
13	C	-0.056
14	C	-0.056
15	H	0.076
16	H	0.076
17	H	0.087
18	H	0.087
19	H	0.067
20	H	0.067
21	H	0.067
22	H	0.067
23	H	0.067
24	H	0.067

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	-66.695	3.764	0.000
y	3.764	-68.578	0.000
z	0.000	0.000	-77.414

Traceless
	x	y	z
x	6.301	3.764	0.000
y	3.764	3.476	0.000
z	0.000	0.000	-9.777

Polar
3z²-r²	-19.555
x²-y²	1.883
xy	3.764
xz	0.000
yz	0.000

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

	x	y	z
x	19.170	5.538	0.000
y	5.538	18.556	0.000
z	0.000	0.000	2.023

<r²> (average value of r²) Å²

<r²>	1108.433
(<r²>)^1/2	33.293

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HF/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)