CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-91.999664
Energy at 298.15K
HF Energy	-90.739946
Nuclear repulsion energy	364.658359

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 MP2/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3172	3096	0.00
2	A_g	3158	3083	0.00
3	A_g	3146	3070	0.00
4	A_g	3133	3058	0.00
5	A_g	3121	3047	0.00
6	A_g	1589	1551	0.00
7	A_g	1577	1539	0.00
8	A_g	1481	1445	0.00
9	A_g	1455	1420	0.00
10	A_g	1365	1333	0.00
11	A_g	1339	1307	0.00
12	A_g	1258	1228	0.00
13	A_g	1196	1167	0.00
14	A_g	1187	1159	0.00
15	A_g	1134	1107	0.00
16	A_g	1078	1052	0.00
17	A_g	1016	992	0.00
18	A_g	981	958	0.00
19	A_g	883	862	0.00
20	A_g	662	646	0.00
21	A_g	614	600	0.00
22	A_g	292	285	0.00
23	A_g	214	209	0.00
24	A_u	773	754	0.12
25	A_u	763	744	0.82
26	A_u	698	681	55.54
27	A_u	672	655	162.46
28	A_u	644	629	2.38
29	A_u	486	474	6.99
30	A_u	304	297	0.03
31	A_u	257	251	0.37
32	A_u	59	58	1.53
33	A_u	6i	6i	0.08
34	A_u	937i	914i	0.28
35	B_g	776	758	0.00
36	B_g	763	744	0.00
37	B_g	700	683	0.00
38	B_g	683	667	0.00
39	B_g	644	629	0.00
40	B_g	395	385	0.00
41	B_g	303	295	0.00
42	B_g	206	201	0.00
43	B_g	18	18	0.00
44	B_g	921i	899i	0.00
45	B_u	3172	3096	15.53
46	B_u	3158	3082	61.34
47	B_u	3146	3070	72.90
48	B_u	3133	3058	30.66
49	B_u	3121	3047	1.10
50	B_u	1590	1551	1.75
51	B_u	1576	1538	3.51
52	B_u	1486	1450	15.04
53	B_u	1449	1414	12.64
54	B_u	1363	1330	6.45
55	B_u	1332	1300	2.63
56	B_u	1216	1187	4.23
57	B_u	1188	1159	0.15
58	B_u	1177	1148	42.85
59	B_u	1083	1057	10.89
60	B_u	1016	991	23.80
61	B_u	983	960	1.66
62	B_u	796	777	0.33
63	B_u	620	605	0.24
64	B_u	533	520	3.24
65	B_u	513	501	13.51
66	B_u	83	81	1.91

Unscaled Zero Point Vibrational Energy (zpe) 38032.2 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 37119.4 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 MP2/CEP-121G

A	B	C
0.08689	0.00927	0.00838

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.013	0.666
N2	0.013	-0.666
C3	1.322	1.274
C4	-1.322	-1.274
C5	1.322	2.703
C6	-1.322	-2.703
C7	2.553	0.540
C8	-2.553	-0.540
C9	2.560	3.411
C10	-2.560	-3.411
C11	3.784	1.256
C12	-3.784	-1.256
C13	3.794	2.689
C14	-3.794	-2.689
H15	0.362	3.226
H16	-0.362	-3.226
H17	2.532	-0.551
H18	-2.532	0.551
H19	2.563	4.505
H20	-2.563	-4.505
H21	4.730	0.705
H22	-4.730	-0.705
H23	4.745	3.229
H24	-4.745	-3.229

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		1.3332	1.4668	2.3409	2.4348	3.6146	2.5695	2.8123	3.7626	4.8083	3.8427	4.2332	4.3105	5.0551	2.5864	3.9077	2.8214	2.5219	4.6228	5.7661	4.7427	4.9120	5.4041	6.1293
N2	1.3332		2.3409	1.4668	3.6146	2.4348	2.8123	2.5695	4.8083	3.7626	4.2332	3.8427	5.0551	4.3105	3.9077	2.5864	2.5219	2.8214	5.7661	4.6228	4.9120	4.7427	6.1293	5.4041
C3	1.4668	2.3409		3.6722	1.4285	4.7756	1.4338	4.2790	2.4702	6.0852	2.4624	5.6989	2.8479	6.4713	2.1748	4.8045	2.1901	3.9214	3.4611	6.9637	3.4548	6.3671	3.9419	7.5557
C4	2.3409	1.4668	3.6722		4.7756	1.4285	4.2790	1.4338	6.0852	2.4702	5.6989	2.4624	6.4713	2.8479	4.8045	2.1748	3.9214	2.1901	6.9637	3.4611	6.3671	3.4548	7.5557	3.9419
C5	2.4348	3.6146	1.4285	4.7756		6.0175	2.4890	5.0530	1.4269	7.2427	2.8559	6.4611	2.4715	7.4325	1.0933	6.1628	3.4718	4.4140	2.1883	8.1882	3.9500	6.9451	3.4632	8.4850
C6	3.6146	2.4348	4.7756	1.4285	6.0175		5.0530	2.4890	7.2427	1.4269	6.4611	2.8559	7.4325	2.4715	6.1628	1.0933	4.4140	3.4718	8.1882	2.1883	6.9451	3.9500	8.4850	3.4632
C7	2.5695	2.8123	1.4338	4.2790	2.4890	5.0530		5.2197	2.8718	6.4625	1.4241	6.5873	2.4816	7.1211	3.4665	4.7620	1.0913	5.0856	3.9655	7.1852	2.1824	7.3886	3.4693	8.2141
C8	2.8123	2.5695	4.2790	1.4338	5.0530	2.4890	5.2197		6.4625	2.8718	6.5873	1.4241	7.1211	2.4816	4.7620	3.4665	5.0856	1.0913	7.1852	3.9655	7.3886	2.1824	8.2141	3.4693
C9	3.7626	4.8083	2.4702	6.0852	1.4269	7.2427	2.8718	6.4625		8.5309	2.4788	7.8766	1.4290	8.8086	2.2064	7.2519	3.9629	5.8408	1.0937	9.4298	3.4685	8.3720	2.1921	9.8726
C10	4.8083	3.7626	6.0852	2.4702	7.2427	1.4269	6.4625	2.8718	8.5309		7.8766	2.4788	8.8086	1.4290	7.2519	2.2064	5.8408	3.9629	9.4298	1.0937	8.3720	3.4685	9.8726	2.1921
C11	3.8427	4.2332	2.4624	5.6989	2.8559	6.4611	1.4241	6.5873	2.4788	7.8766		7.9747	1.4333	8.5433	3.9488	6.1054	2.1987	6.3557	3.4713	8.5719	1.0941	8.7369	2.1946	9.6367
C12	4.2332	3.8427	5.6989	2.4624	6.4611	2.8559	6.5873	1.4241	7.8766	2.4788	7.9747		8.5433	1.4333	6.1054	3.9488	6.3557	2.1987	8.5719	3.4713	8.7369	1.0941	9.6367	2.1946
C13	4.3105	5.0551	2.8479	6.4713	2.4715	7.4325	2.4816	7.1211	1.4290	8.8086	1.4333	8.5433		9.3001	3.4733	7.2286	3.4774	6.6771	2.1937	9.6002	2.1940	9.1741	1.0940	10.3891
C14	5.0551	4.3105	6.4713	2.8479	7.4325	2.4715	7.1211	2.4816	8.8086	1.4290	8.5433	1.4333	9.3001		7.2286	3.4733	6.6771	3.4774	9.6002	2.1937	9.1741	2.1940	10.3891	1.0940
H15	2.5864	3.9077	2.1748	4.8045	1.0933	6.1628	3.4665	4.7620	2.2064	7.2519	3.9488	6.1054	3.4733	7.2286		6.4916	4.3560	3.9404	2.5459	8.2655	5.0429	6.4321	4.3831	8.2307
H16	3.9077	2.5864	4.8045	2.1748	6.1628	1.0933	4.7620	3.4665	7.2519	2.2064	6.1054	3.9488	7.2286	3.4733	6.4916		3.9404	4.3560	8.2655	2.5459	6.4321	5.0429	8.2307	4.3831
H17	2.8214	2.5219	2.1901	3.9214	3.4718	4.4140	1.0913	5.0856	3.9629	5.8408	2.1987	6.3557	3.4774	6.6771	4.3560	3.9404		5.1829	5.0566	6.4492	2.5312	7.2633	4.3805	7.7542
H18	2.5219	2.8214	3.9214	2.1901	4.4140	3.4718	5.0856	1.0913	5.8408	3.9629	6.3557	2.1987	6.6771	3.4774	3.9404	4.3560	5.1829		6.4492	5.0566	7.2633	2.5312	7.7542	4.3805
H19	4.6228	5.7661	3.4611	6.9637	2.1883	8.1882	3.9655	7.1852	1.0937	9.4298	3.4713	8.5719	2.1937	9.6002	2.5459	8.2655	5.0566	6.4492		10.3663	4.3745	8.9625	2.5278	10.6407
H20	5.7661	4.6228	6.9637	3.4611	8.1882	2.1883	7.1852	3.9655	9.4298	1.0937	8.5719	3.4713	9.6002	2.1937	8.2655	2.5459	6.4492	5.0566	10.3663		8.9625	4.3745	10.6407	2.5278
H21	4.7427	4.9120	3.4548	6.3671	3.9500	6.9451	2.1824	7.3886	3.4685	8.3720	1.0941	8.7369	2.1940	9.1741	5.0429	6.4321	2.5312	7.2633	4.3745	8.9625		9.5637	2.5242	10.2589
H22	4.9120	4.7427	6.3671	3.4548	6.9451	3.9500	7.3886	2.1824	8.3720	3.4685	8.7369	1.0941	9.1741	2.1940	6.4321	5.0429	7.2633	2.5312	8.9625	4.3745	9.5637		10.2589	2.5242
H23	5.4041	6.1293	3.9419	7.5557	3.4632	8.4850	3.4693	8.2141	2.1921	9.8726	2.1946	9.6367	1.0940	10.3891	4.3831	8.2307	4.3805	7.7542	2.5278	10.6407	2.5242	10.2589		11.4791
H24	6.1293	5.4041	7.5557	3.9419	8.4850	3.4632	8.2141	3.4693	9.8726	2.1921	9.6367	2.1946	10.3891	1.0940	8.2307	4.3831	7.7542	4.3805	10.6407	2.5278	10.2589	2.5242	11.4791

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.366	N1	C3	C5	114.475
N1	C3	C7	124.711	N2	N1	C3	113.366
N2	C4	C6	114.475	N2	C4	C8	124.711
C3	C5	C9	119.784	C3	C5	H15	118.571
C3	C7	C11	118.993	C3	C7	H17	119.694
C4	C6	C10	119.784	C4	C6	H16	118.571
C4	C8	C12	118.993	C4	C8	H18	119.694
C5	C3	C7	120.814	C5	C9	C13	119.857
C5	C9	H19	119.910	C6	C4	C8	120.814
C6	C10	C14	119.857	C6	C10	H20	119.910
C7	C11	C13	120.559	C7	C11	H21	119.569
C8	C12	C14	120.559	C8	C12	H22	119.569
C9	C5	H15	121.645	C9	C13	C11	119.993
C9	C13	H23	120.069	C10	C6	H16	121.645
C10	C14	C12	119.993	C10	C14	H24	120.069
C11	C7	H17	121.314	C11	C13	H23	119.938
C12	C8	H18	121.314	C12	C14	H24	119.938
C13	C9	H19	120.232	C13	C11	H21	119.872
C14	C10	H20	120.232	C14	C12	H22	119.872

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP2/CEP-121G

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: MP2/CEP-121G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)