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	-92.860799
Energy at 298.15K
HF Energy	-91.003880
Nuclear repulsion energy	371.051391

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	3241	3088	0.00
2	A_g	3225	3072	0.00
3	A_g	3216	3064	0.00
4	A_g	3207	3055	0.00
5	A_g	3197	3046	0.00
6	A_g	1630	1553	0.00
7	A_g	1620	1543	0.00
8	A_g	1503	1433	0.00
9	A_g	1483	1413	0.00
10	A_g	1450	1382	0.00
11	A_g	1398	1332	0.00
12	A_g	1329	1266	0.00
13	A_g	1208	1151	0.00
14	A_g	1183	1127	0.00
15	A_g	1173	1118	0.00
16	A_g	1093	1042	0.00
17	A_g	1033	985	0.00
18	A_g	1001	954	0.00
19	A_g	921	877	0.00
20	A_g	668	636	0.00
21	A_g	612	583	0.00
22	A_g	302	288	0.00
23	A_g	225	215	0.00
24	A_u	830	791	0.76
25	A_u	820	781	2.02
26	A_u	786	749	3.42
27	A_u	766	729	3.18
28	A_u	726	692	196.08
29	A_u	550	524	20.24
30	A_u	354	337	0.04
31	A_u	280	267	0.37
32	A_u	61	58	1.52
33	A_u	11	10	0.04
34	A_u	744i	709i	0.05
35	B_g	840	800	0.00
36	B_g	821	782	0.00
37	B_g	785	748	0.00
38	B_g	765	729	0.00
39	B_g	728	693	0.00
40	B_g	453	432	0.00
41	B_g	354	338	0.00
42	B_g	221	211	0.00
43	B_g	38	36	0.00
44	B_g	724i	689i	0.00
45	B_u	3241	3088	6.65
46	B_u	3224	3072	42.39
47	B_u	3216	3064	41.02
48	B_u	3207	3055	19.51
49	B_u	3197	3046	1.63
50	B_u	1630	1553	2.26
51	B_u	1618	1541	4.77
52	B_u	1510	1439	11.90
53	B_u	1473	1403	15.21
54	B_u	1446	1377	5.25
55	B_u	1326	1263	1.80
56	B_u	1255	1196	24.27
57	B_u	1183	1127	0.17
58	B_u	1180	1125	27.14
59	B_u	1098	1046	12.83
60	B_u	1034	985	17.55
61	B_u	1001	953	5.45
62	B_u	825	786	0.35
63	B_u	619	589	0.49
64	B_u	536	511	4.43
65	B_u	523	498	16.97
66	B_u	87	83	1.92

Unscaled Zero Point Vibrational Energy (zpe) 39533.5 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 37667.6 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
0.08941	0.00966	0.00872

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	-0.017	0.644
N2	0.017	-0.644
C3	1.285	1.240
C4	-1.285	-1.240
C5	1.285	2.649
C6	-1.285	-2.649
C7	2.502	0.518
C8	-2.502	-0.518
C9	2.504	3.349
C10	-2.504	-3.349
C11	3.712	1.226
C12	-3.712	-1.226
C13	3.719	2.638
C14	-3.719	-2.638
H15	0.329	3.168
H16	-0.329	-3.168
H17	2.481	-0.568
H18	-2.481	0.568
H19	2.506	4.437
H20	-2.506	-4.437
H21	4.654	0.680
H22	-4.654	-0.680
H23	4.665	3.177
H24	-4.665	-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		1.2895	1.4319	2.2709	2.3907	3.5293	2.5220	2.7428	3.6976	4.7045	3.7744	4.1412	4.2351	4.9477	2.5475	3.8256	2.7772	2.4652	4.5553	5.6583	4.6712	4.8219	5.3233	6.0169
N2	1.2895		2.2709	1.4319	3.5293	2.3907	2.7428	2.5220	4.7045	3.6976	4.1412	3.7744	4.9477	4.2351	3.8256	2.5475	2.4652	2.7772	5.6583	4.5553	4.8219	4.6712	6.0169	5.3233
C3	1.4319	2.2709		3.5709	1.4097	4.6614	1.4143	4.1747	2.4364	5.9509	2.4269	5.5723	2.8073	6.3309	2.1530	4.6940	2.1674	3.8259	3.4228	6.8262	3.4148	6.2413	3.8958	7.4100
C4	2.2709	1.4319	3.5709		4.6614	1.4097	4.1747	1.4143	5.9509	2.4364	5.5723	2.4269	6.3309	2.8073	4.6940	2.1530	3.8259	2.1674	6.8262	3.4228	6.2413	3.4148	7.4100	3.8958
C5	2.3907	3.5293	1.4097	4.6614		5.8889	2.4539	4.9367	1.4056	7.0949	2.8133	6.3237	2.4340	7.2801	1.0883	6.0373	3.4323	4.3033	2.1649	8.0367	3.9020	6.8084	3.4210	8.3274
C6	3.5293	2.3907	4.6614	1.4097	5.8889		4.9367	2.4539	7.0949	1.4056	6.3237	2.8133	7.2801	2.4340	6.0373	1.0883	4.3033	3.4323	8.0367	2.1649	6.8084	3.9020	8.3274	3.4210
C7	2.5220	2.7428	1.4143	4.1747	2.4539	4.9367		5.1093	2.8310	6.3255	1.4023	6.4537	2.4450	6.9756	3.4272	4.6475	1.0861	4.9831	3.9193	7.0447	2.1583	7.2549	3.4277	8.0631
C8	2.7428	2.5220	4.1747	1.4143	4.9367	2.4539	5.1093		6.3255	2.8310	6.4537	1.4023	6.9756	2.4450	4.6475	3.4272	4.9831	1.0861	7.0447	3.9193	7.2549	2.1583	8.0631	3.4277
C9	3.6976	4.7045	2.4364	5.9509	1.4056	7.0949	2.8310	6.3255		8.3635	2.4424	7.7184	1.4075	8.6358	2.1831	7.1064	3.9170	5.7088	1.0883	9.2588	3.4270	8.2140	2.1679	9.6945
C10	4.7045	3.6976	5.9509	2.4364	7.0949	1.4056	6.3255	2.8310	8.3635		7.7184	2.4424	8.6358	1.4075	7.1064	2.1831	5.7088	3.9170	9.2588	1.0883	8.2140	3.4270	9.6945	2.1679
C11	3.7744	4.1412	2.4269	5.5723	2.8133	6.3237	1.4023	6.4537	2.4424	7.7184		7.8185	1.4122	8.3759	3.9012	5.9698	2.1756	6.2282	3.4302	8.4104	1.0887	8.5801	2.1709	9.4637
C12	4.1412	3.7744	5.5723	2.4269	6.3237	2.8133	6.4537	1.4023	7.7184	2.4424	7.8185		8.3759	1.4122	5.9698	3.9012	6.2282	2.1756	8.4104	3.4302	8.5801	1.0887	9.4637	2.1709
C13	4.2351	4.9477	2.8073	6.3309	2.4340	7.2801	2.4450	6.9756	1.4075	8.6358	1.4122	8.3759		9.1197	3.4317	7.0783	3.4368	6.5370	2.1700	9.4240	2.1699	9.0064	1.0885	10.2034
C14	4.9477	4.2351	6.3309	2.8073	7.2801	2.4340	6.9756	2.4450	8.6358	1.4075	8.3759	1.4122	9.1197		7.0783	3.4317	6.5370	3.4368	9.4240	2.1700	9.0064	2.1699	10.2034	1.0885
H15	2.5475	3.8256	2.1530	4.6940	1.0883	6.0373	3.4272	4.6475	2.1831	7.1064	3.9012	5.9698	3.4317	7.0783		6.3707	4.3120	3.8286	2.5199	8.1166	4.9899	6.2955	4.3366	8.0744
H16	3.8256	2.5475	4.6940	2.1530	6.0373	1.0883	4.6475	3.4272	7.1064	2.1831	5.9698	3.9012	7.0783	3.4317	6.3707		3.8286	4.3120	8.1166	2.5199	6.2955	4.9899	8.0744	4.3366
H17	2.7772	2.4652	2.1674	3.8259	3.4323	4.3033	1.0861	4.9831	3.9170	5.7088	2.1756	6.2282	3.4368	6.5370	4.3120	3.8286		5.0910	5.0053	6.3121	2.5053	7.1359	4.3348	7.6078
H18	2.4652	2.7772	3.8259	2.1674	4.3033	3.4323	4.9831	1.0861	5.7088	3.9170	6.2282	2.1756	6.5370	3.4368	3.8286	4.3120	5.0910		6.3121	5.0053	7.1359	2.5053	7.6078	4.3348
H19	4.5553	5.6583	3.4228	6.8262	2.1649	8.0367	3.9193	7.0447	1.0883	9.2588	3.4302	8.4104	2.1700	9.4240	2.5199	8.1166	5.0053	6.3121		10.1918	4.3280	8.8002	2.5006	10.4591
H20	5.6583	4.5553	6.8262	3.4228	8.0367	2.1649	7.0447	3.9193	9.2588	1.0883	8.4104	3.4302	9.4240	2.1700	8.1166	2.5199	6.3121	5.0053	10.1918		8.8002	4.3280	10.4591	2.5006
H21	4.6712	4.8219	3.4148	6.2413	3.9020	6.8084	2.1583	7.2549	3.4270	8.2140	1.0887	8.5801	2.1699	9.0064	4.9899	6.2955	2.5053	7.1359	4.3280	8.8002		9.4063	2.4966	10.0854
H22	4.8219	4.6712	6.2413	3.4148	6.8084	3.9020	7.2549	2.1583	8.2140	3.4270	8.5801	1.0887	9.0064	2.1699	6.2955	4.9899	7.1359	2.5053	8.8002	4.3280	9.4063		10.0854	2.4966
H23	5.3233	6.0169	3.8958	7.4100	3.4210	8.3274	3.4277	8.0631	2.1679	9.6945	2.1709	9.4637	1.0885	10.2034	4.3366	8.0744	4.3348	7.6078	2.5006	10.4591	2.4966	10.0854		11.2880
H24	6.0169	5.3233	7.4100	3.8958	8.3274	3.4210	8.0631	3.4277	9.6945	2.1679	9.4637	2.1709	10.2034	1.0885	8.0744	4.3366	7.6078	4.3348	10.4591	2.5006	10.0854	2.4966	11.2880

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.015	N1	C3	C5	114.554
N1	C3	C7	124.775	N2	N1	C3	113.015
N2	C4	C6	114.554	N2	C4	C8	124.775
C3	C5	C9	119.859	C3	C5	H15	118.490
C3	C7	C11	119.000	C3	C7	H17	119.605
C4	C6	C10	119.859	C4	C6	H16	118.490
C4	C8	C12	119.000	C4	C8	H18	119.605
C5	C3	C7	120.671	C5	C9	C13	119.815
C5	C9	H19	119.935	C6	C4	C8	120.671
C6	C10	C14	119.815	C6	C10	H20	119.935
C7	C11	C13	120.618	C7	C11	H21	119.560
C8	C12	C14	120.618	C8	C12	H22	119.560
C9	C5	H15	121.651	C9	C13	C11	120.037
C9	C13	H23	120.038	C10	C6	H16	121.651
C10	C14	C12	120.037	C10	C14	H24	120.038
C11	C7	H17	121.395	C11	C13	H23	119.925
C12	C8	H18	121.395	C12	C14	H24	119.925
C13	C9	H19	120.250	C13	C11	H21	119.822
C14	C10	H20	120.250	C14	C12	H22	119.822

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)