CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-90.730413
Energy at 298.15K	-90.742724
HF Energy	-90.730413
Nuclear repulsion energy	370.604223

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3439	3100	0.00
2	A_g	3425	3087	0.00
3	A_g	3409	3073	0.00
4	A_g	3390	3056	0.00
5	A_g	3371	3039	0.00
6	A_g	1798	1621	0.00
7	A_g	1788	1612	0.00
8	A_g	1763	1589	0.00
9	A_g	1643	1481	0.00
10	A_g	1606	1447	0.00
11	A_g	1470	1325	0.00
12	A_g	1401	1263	0.00
13	A_g	1305	1176	0.00
14	A_g	1283	1156	0.00
15	A_g	1271	1145	0.00
16	A_g	1181	1065	0.00
17	A_g	1115	1005	0.00
18	A_g	1082	975	0.00
19	A_g	995	897	0.00
20	A_g	724	653	0.00
21	A_g	667	601	0.00
22	A_g	321	289	0.00
23	A_g	232	209	0.00
24	A_u	1156	1042	0.29
25	A_u	1147	1034	0.01
26	A_u	1100	992	14.73
27	A_u	995	897	0.15
28	A_u	906	817	156.66
29	A_u	781	704	107.64
30	A_u	621	560	18.97
31	A_u	460	415	0.06
32	A_u	343	309	1.03
33	A_u	71	64	1.71
34	A_u	30	27	0.03
35	B_g	1156	1042	0.00
36	B_g	1148	1035	0.00
37	B_g	1094	987	0.00
38	B_g	996	898	0.00
39	B_g	889	802	0.00
40	B_g	769	693	0.00
41	B_g	551	497	0.00
42	B_g	463	417	0.00
43	B_g	299	270	0.00
44	B_g	125	113	0.00
45	B_u	3439	3100	24.90
46	B_u	3425	3087	72.62
47	B_u	3409	3073	112.07
48	B_u	3390	3056	44.39
49	B_u	3371	3039	0.96
50	B_u	1797	1620	2.41
51	B_u	1777	1601	4.19
52	B_u	1650	1488	37.83
53	B_u	1602	1444	18.36
54	B_u	1465	1320	1.60
55	B_u	1394	1257	16.52
56	B_u	1353	1219	9.38
57	B_u	1290	1162	14.41
58	B_u	1270	1145	9.77
59	B_u	1184	1068	14.00
60	B_u	1116	1006	14.47
61	B_u	1082	975	0.23
62	B_u	883	796	1.96
63	B_u	673	606	0.71
64	B_u	578	521	3.61
65	B_u	561	505	31.39
66	B_u	87	78	1.84

Unscaled Zero Point Vibrational Energy (zpe) 45285.9 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 40820.7 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/CEP-31G

A	B	C
0.09001	0.00953	0.00862

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.013	0.626
N2	-0.013	-0.626
C3	1.307	1.247
C4	-1.307	-1.247
C5	1.300	2.655
C6	-1.300	-2.655
C7	2.527	0.533
C8	-2.527	-0.533
C9	2.519	3.362
C10	-2.519	-3.362
C11	3.738	1.245
C12	-3.738	-1.245
C13	3.738	2.658
C14	-3.738	-2.658
H15	0.356	3.170
H16	-0.356	-3.170
H17	2.517	-0.541
H18	-2.517	0.541
H19	2.515	4.439
H20	-2.515	-4.439
H21	4.672	0.707
H22	-4.672	-0.707
H23	4.672	3.195
H24	-4.672	-3.195

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		1.2514	1.4351	2.2902	2.4033	3.5334	2.5157	2.7912	3.7103	4.7230	3.7768	4.1915	4.2438	4.9850	2.5680	3.8140	2.7625	2.5310	4.5606	5.6599	4.6598	4.8704	5.3208	6.0452
N2	1.2514		2.2902	1.4351	3.5334	2.4033	2.7912	2.5157	4.7230	3.7103	4.1915	3.7768	4.9850	4.2438	3.8140	2.5680	2.5310	2.7625	5.6599	4.5606	4.8704	4.6598	6.0452	5.3208
C3	1.4351	2.2902		3.6115	1.4082	4.6921	1.4136	4.2261	2.4380	5.9890	2.4319	5.6264	2.8117	6.3792	2.1458	4.7197	2.1586	3.8879	3.4131	6.8500	3.4082	6.2894	3.8889	7.4479
C4	2.2902	1.4351	3.6115		4.6921	1.4082	4.2261	1.4136	5.9890	2.4380	5.6264	2.4319	6.3792	2.8117	4.7197	2.1458	3.8879	2.1586	6.8500	3.4131	6.2894	3.4082	7.4479	3.8889
C5	2.4033	3.5334	1.4082	4.6921		5.9123	2.4507	4.9808	1.4085	7.1263	2.8165	6.3714	2.4380	7.3220	1.0757	6.0563	3.4193	4.3635	2.1579	8.0542	3.8935	6.8534	3.4145	8.3601
C6	3.5334	2.4033	4.6921	1.4082	5.9123		4.9808	2.4507	7.1263	1.4085	6.3714	2.8165	7.3220	2.4380	6.0563	1.0757	4.3635	3.4193	8.0542	2.1579	6.8534	3.8935	8.3601	3.4145
C7	2.5157	2.7912	1.4136	4.2261	2.4507	4.9808		5.1646	2.8289	6.3737	1.4052	6.5124	2.4460	7.0308	3.4157	4.6934	1.0738	5.0436	3.9058	7.0804	2.1521	7.3045	3.4190	8.1068
C8	2.7912	2.5157	4.2261	1.4136	4.9808	2.4507	5.1646		6.3737	2.8289	6.5124	1.4052	7.0308	2.4460	4.6934	3.4157	5.0436	1.0738	7.0804	3.9058	7.3045	2.1521	8.1068	3.4190
C9	3.7103	4.7230	2.4380	5.9890	1.4085	7.1263	2.8289	6.3737		8.4012	2.4435	7.7698	1.4085	8.6824	2.1706	7.1370	3.9027	5.7718	1.0769	9.2834	3.4181	8.2618	2.1598	9.7313
C10	4.7230	3.7103	5.9890	2.4380	7.1263	1.4085	6.3737	2.8289	8.4012		7.7698	2.4435	8.6824	1.4085	7.1370	2.1706	5.7718	3.9027	9.2834	1.0769	8.2618	3.4181	9.7313	2.1598
C11	3.7768	4.1915	2.4319	5.6264	2.8165	6.3714	1.4052	6.5124	2.4435	7.7698		7.8803	1.4131	8.4339	3.8919	6.0217	2.1634	6.2947	3.4206	8.4498	1.0770	8.6337	2.1625	9.5103
C12	4.1915	3.7768	5.6264	2.4319	6.3714	2.8165	6.5124	1.4052	7.7698	2.4435	7.8803		8.4339	1.4131	6.0217	3.8919	6.2947	2.1634	8.4498	3.4206	8.6337	1.0770	9.5103	2.1625
C13	4.2438	4.9850	2.8117	6.3792	2.4380	7.3220	2.4460	7.0308	1.4085	8.6824	1.4131	8.4339		9.1736	3.4207	7.1229	3.4239	6.6037	2.1610	9.4582	2.1623	9.0583	1.0772	10.2465
C14	4.9850	4.2438	6.3792	2.8117	7.3220	2.4380	7.0308	2.4460	8.6824	1.4085	8.4339	1.4131	9.1736		7.1229	3.4207	6.6037	3.4239	9.4582	2.1610	9.0583	2.1623	10.2465	1.0772
H15	2.5680	3.8140	2.1458	4.7197	1.0757	6.0563	3.4157	4.6934	2.1706	7.1370	3.8919	6.0217	3.4207	7.1229		6.3809	4.2944	3.8949	2.5032	8.1328	4.9689	6.3497	4.3156	8.1121
H16	3.8140	2.5680	4.7197	2.1458	6.0563	1.0757	4.6934	3.4157	7.1370	2.1706	6.0217	3.8919	7.1229	3.4207	6.3809		3.8949	4.2944	8.1328	2.5032	6.3497	4.9689	8.1121	4.3156
H17	2.7625	2.5310	2.1586	3.8879	3.4193	4.3635	1.0738	5.0436	3.9027	5.7718	2.1634	6.2947	3.4239	6.6037	4.2944	3.8949		5.1486	4.9796	6.3646	2.4902	7.1906	4.3131	7.6632
H18	2.5310	2.7625	3.8879	2.1586	4.3635	3.4193	5.0436	1.0738	5.7718	3.9027	6.2947	2.1634	6.6037	3.4239	3.8949	4.2944	5.1486		6.3646	4.9796	7.1906	2.4902	7.6632	4.3131
H19	4.5606	5.6599	3.4131	6.8500	2.1579	8.0542	3.9058	7.0804	1.0769	9.2834	3.4206	8.4498	2.1610	9.4582	2.5032	8.1328	4.9796	6.3646		10.2030	4.3103	8.8387	2.4901	10.4844
H20	5.6599	4.5606	6.8500	3.4131	8.0542	2.1579	7.0804	3.9058	9.2834	1.0769	8.4498	3.4206	9.4582	2.1610	8.1328	2.5032	6.3646	4.9796	10.2030		8.8387	4.3103	10.4844	2.4901
H21	4.6598	4.8704	3.4082	6.2894	3.8935	6.8534	2.1521	7.3045	3.4181	8.2618	1.0770	8.6337	2.1623	9.0583	4.9689	6.3497	2.4902	7.1906	4.3103	8.8387		9.4500	2.4881	10.1259
H22	4.8704	4.6598	6.2894	3.4082	6.8534	3.8935	7.3045	2.1521	8.2618	3.4181	8.6337	1.0770	9.0583	2.1623	6.3497	4.9689	7.1906	2.4902	8.8387	4.3103	9.4500		10.1259	2.4881
H23	5.3208	6.0452	3.8889	7.4479	3.4145	8.3601	3.4190	8.1068	2.1598	9.7313	2.1625	9.5103	1.0772	10.2465	4.3156	8.1121	4.3131	7.6632	2.4901	10.4844	2.4881	10.1259		11.3201
H24	6.0452	5.3208	7.4479	3.8889	8.3601	3.4145	8.1068	3.4190	9.7313	2.1598	9.5103	2.1625	10.2465	1.0772	8.1121	4.3156	7.6632	4.3131	10.4844	2.4901	10.1259	2.4881	11.3201

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	116.805	N1	C3	C5	115.392
N1	C3	C7	124.042	N2	N1	C3	116.805
N2	C4	C6	115.392	N2	C4	C8	124.042
C3	C5	C9	119.887	C3	C5	H15	118.897
C3	C7	C11	119.254	C3	C7	H17	119.792
C4	C6	C10	119.887	C4	C6	H16	118.897
C4	C8	C12	119.254	C4	C8	H18	119.792
C5	C3	C7	120.566	C5	C9	C13	119.869
C5	C9	H19	119.919	C6	C4	C8	120.566
C6	C10	C14	119.869	C6	C10	H20	119.919
C7	C11	C13	120.426	C7	C11	H21	119.639
C8	C12	C14	120.426	C8	C12	H22	119.639
C9	C5	H15	121.215	C9	C13	C11	119.997
C9	C13	H23	120.065	C10	C6	H16	121.215
C10	C14	C12	119.997	C10	C14	H24	120.065
C11	C7	H17	120.954	C11	C13	H23	119.937
C12	C8	H18	120.954	C12	C14	H24	119.937
C13	C9	H19	120.212	C13	C11	H21	119.935
C14	C10	H20	120.212	C14	C12	H22	119.935

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	N	0.085
2	N	0.085
3	C	-0.484
4	C	-0.484
5	C	-0.064
6	C	-0.064
7	C	-0.100
8	C	-0.100
9	C	-0.284
10	C	-0.284
11	C	-0.256
12	C	-0.256
13	C	-0.212
14	C	-0.212
15	H	0.273
16	H	0.273
17	H	0.291
18	H	0.291
19	H	0.252
20	H	0.252
21	H	0.251
22	H	0.251
23	H	0.248
24	H	0.248

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	-67.132	4.998	0.000
y	4.998	-69.753	0.000
z	0.000	0.000	-89.901

Traceless
	x	y	z
x	12.695	4.998	0.000
y	4.998	8.764	0.000
z	0.000	0.000	-21.459

Polar
3z²-r²	-42.917
x²-y²	2.621
xy	4.998
xz	0.000
yz	0.000

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

	x	y	z
x	29.142	7.994	0.000
y	7.994	27.544	0.000
z	0.000	0.000	8.034

<r²> (average value of r²) Å²

<r²>	828.532
(<r²>)^1/2	28.784

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HF/CEP-31G

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/CEP-31G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)