CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-562.927110
Energy at 298.15K	-562.937518
HF Energy	-562.052821
Nuclear repulsion energy	731.789808

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=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3530	3138	0.00
2	A_g	3525	3133	0.00
3	A_g	3519	3128	0.00
4	A_g	3512	3122	0.00
5	A_g	3506	3116	0.00
6	A_g	1727	1535	0.00
7	A_g	1721	1529	0.00
8	A_g	1615	1436	0.00
9	A_g	1583	1408	0.00
10	A_g	1424	1266	0.00
11	A_g	1306	1161	0.00
12	A_g	1293	1149	0.00
13	A_g	1251	1112	0.00
14	A_g	1229	1092	0.00
15	A_g	1212	1078	0.00
16	A_g	1149	1021	0.00
17	A_g	1096	974	0.00
18	A_g	1066	947	0.00
19	A_g	926	823	0.00
20	A_g	694	617	0.00
21	A_g	651	579	0.00
22	A_g	292	259	0.00
23	A_g	213	189	0.00
24	A_u	1076	957	0.11
25	A_u	1062	944	0.03
26	A_u	1002	891	3.11
27	A_u	928	825	0.00
28	A_u	826	734	27.66
29	A_u	754	670	16.57
30	A_u	571	507	2.71
31	A_u	437	388	0.02
32	A_u	320	285	0.39
33	A_u	62	55	0.47
34	A_u	12	10	0.02
35	B_g	1076	957	0.00
36	B_g	1062	944	0.00
37	B_g	999	888	0.00
38	B_g	929	825	0.00
39	B_g	805	716	0.00
40	B_g	751	667	0.00
41	B_g	499	444	0.00
42	B_g	437	389	0.00
43	B_g	231	206	0.00
44	B_g	48	43	0.00
45	B_u	3530	3138	1.15
46	B_u	3525	3133	25.61
47	B_u	3519	3128	13.86
48	B_u	3512	3122	0.33
49	B_u	3507	3117	2.75
50	B_u	1727	1536	2.75
51	B_u	1719	1528	1.39
52	B_u	1619	1439	17.49
53	B_u	1577	1402	15.96
54	B_u	1413	1256	5.11
55	B_u	1303	1158	1.92
56	B_u	1289	1146	3.39
57	B_u	1243	1105	13.08
58	B_u	1215	1080	4.89
59	B_u	1152	1024	2.07
60	B_u	1096	974	0.75
61	B_u	1065	947	11.91
62	B_u	845	751	5.15
63	B_u	656	583	0.06
64	B_u	551	490	5.58
65	B_u	503	447	5.91
66	B_u	83	74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 44285.2 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 39365.1 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 MP2=FULL/STO-3G

A	B	C
0.08753	0.00927	0.00838

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.084	0.680
N2	0.084	-0.680
C3	1.291	1.320
C4	-1.291	-1.320
C5	1.295	2.743
C6	-1.295	-2.743
C7	2.523	0.605
C8	-2.523	-0.605
C9	2.523	3.447
C10	-2.523	-3.447
C11	3.744	1.317
C12	-3.744	-1.317
C13	3.747	2.735
C14	-3.747	-2.735
H15	0.335	3.282
H16	-0.335	-3.282
H17	2.504	-0.495
H18	-2.504	0.495
H19	2.524	4.548
H20	-2.524	-4.548
H21	4.697	0.765
H22	-4.697	-0.765
H23	4.703	3.283
H24	-4.703	-3.283

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		1.3695	1.5169	2.3364	2.4814	3.6305	2.6074	2.7569	3.8014	4.7934	3.8802	4.1693	4.3477	5.0085	2.6358	3.9697	2.8421	2.4275	4.6654	5.7693	4.7817	4.8347	5.4483	6.0857
N2	1.3695		2.3364	1.5169	3.6305	2.4814	2.7569	2.6074	4.7934	3.8014	4.1693	3.8802	5.0085	4.3477	3.9697	2.6358	2.4275	2.8421	5.7693	4.6654	4.8347	4.7817	6.0857	5.4483
C3	1.5169	2.3364		3.6938	1.4224	4.8166	1.4240	4.2727	2.4572	6.1053	2.4526	5.6840	2.8344	6.4682	2.1824	4.8813	2.1837	3.8841	3.4550	6.9999	3.4509	6.3415	3.9354	7.5576
C4	2.3364	1.5169	3.6938		4.8166	1.4224	4.2727	1.4240	6.1053	2.4572	5.6840	2.4526	6.4682	2.8344	4.8813	2.1824	3.8841	2.1837	6.9999	3.4550	6.3415	3.4509	7.5576	3.9354
C5	2.4814	3.6305	1.4224	4.8166		6.0663	2.4649	5.0779	1.4153	7.2724	2.8339	6.4707	2.4523	7.4455	1.1013	6.2414	3.4566	4.4141	2.1840	8.2306	3.9352	6.9437	3.4501	8.5017
C6	3.6305	2.4814	4.8166	1.4224	6.0663		5.0779	2.4649	7.2724	1.4153	6.4707	2.8339	7.4455	2.4523	6.2414	1.1013	4.4141	3.4566	8.2306	2.1840	6.9437	3.9352	8.5017	3.4501
C7	2.6074	2.7569	1.4240	4.2727	2.4649	5.0779		5.1887	2.8415	6.4713	1.4132	6.5548	2.4569	7.1045	3.4571	4.8247	1.1010	5.0281	3.9425	7.2132	2.1804	7.3490	3.4526	8.2051
C8	2.7569	2.6074	4.2727	1.4240	5.0779	2.4649	5.1887		6.4713	2.8415	6.5548	1.4132	7.1045	2.4569	4.8247	3.4571	5.0281	1.1010	7.2132	3.9425	7.3490	2.1804	8.2051	3.4526
C9	3.8014	4.7934	2.4572	6.1053	1.4153	7.2724	2.8415	6.4713		8.5428	2.4554	7.8716	1.4162	8.8053	2.1942	7.3105	3.9423	5.8293	1.1011	9.4547	3.4524	8.3589	2.1859	9.8739
C10	4.7934	3.8014	6.1053	2.4572	7.2724	1.4153	6.4713	2.8415	8.5428		7.8716	2.4554	8.8053	1.4162	7.3105	2.1942	5.8293	3.9423	9.4547	1.1011	8.3589	3.4524	9.8739	2.1859
C11	3.8802	4.1693	2.4526	5.6840	2.8339	6.4707	1.4132	6.5548	2.4554	7.8716		7.9374	1.4187	8.5169	3.9351	6.1469	2.1956	6.3019	3.4537	8.5841	1.1013	8.6942	2.1874	9.6176
C12	4.1693	3.8802	5.6840	2.4526	6.4707	2.8339	6.5548	1.4132	7.8716	2.4554	7.9374		8.5169	1.4187	6.1469	3.9351	6.3019	2.1956	8.5841	3.4537	8.6942	1.1013	9.6176	2.1874
C13	4.3477	5.0085	2.8344	6.4682	2.4523	7.4455	2.4569	7.1045	1.4162	8.8053	1.4187	8.5169		9.2789	3.4560	7.2714	3.4617	6.6407	2.1864	9.6115	2.1872	9.1415	1.1010	10.3740
C14	5.0085	4.3477	6.4682	2.8344	7.4455	2.4523	7.1045	2.4569	8.8053	1.4162	8.5169	1.4187	9.2789		7.2714	3.4560	6.6407	3.4617	9.6115	2.1864	9.1415	2.1872	10.3740	1.1010
H15	2.6358	3.9697	2.1824	4.8813	1.1013	6.2414	3.4571	4.8247	2.1942	7.3105	3.9351	6.1469	3.4560	7.2714		6.5982	4.3561	3.9781	2.5293	8.3357	5.0364	6.4578	4.3678	8.2748
H16	3.9697	2.6358	4.8813	2.1824	6.2414	1.1013	4.8247	3.4571	7.3105	2.1942	6.1469	3.9351	7.2714	3.4560	6.5982		3.9781	4.3561	8.3357	2.5293	6.4578	5.0364	8.2748	4.3678
H17	2.8421	2.4275	2.1837	3.8841	3.4566	4.4141	1.1010	5.0281	3.9423	5.8293	2.1956	6.3019	3.4617	6.6407	4.3561	3.9781		5.1054	5.0434	6.4583	2.5297	7.2065	4.3713	7.7270
H18	2.4275	2.8421	3.8841	2.1837	4.4141	3.4566	5.0281	1.1010	5.8293	3.9423	6.3019	2.1956	6.6407	3.4617	3.9781	4.3561	5.1054		6.4583	5.0434	7.2065	2.5297	7.7270	4.3713
H19	4.6654	5.7693	3.4550	6.9999	2.1840	8.2306	3.9425	7.2132	1.1011	9.4547	3.4537	8.5841	2.1864	9.6115	2.5293	8.3357	5.0434	6.4583		10.4032	4.3622	8.9658	2.5188	10.6560
H20	5.7693	4.6654	6.9999	3.4550	8.2306	2.1840	7.2132	3.9425	9.4547	1.1011	8.5841	3.4537	9.6115	2.1864	8.3357	2.5293	6.4583	5.0434	10.4032		8.9658	4.3622	10.6560	2.5188
H21	4.7817	4.8347	3.4509	6.3415	3.9352	6.9437	2.1804	7.3490	3.4524	8.3589	1.1013	8.6942	2.1872	9.1415	5.0364	6.4578	2.5297	7.2065	4.3622	8.9658		9.5185	2.5175	10.2345
H22	4.8347	4.7817	6.3415	3.4509	6.9437	3.9352	7.3490	2.1804	8.3589	3.4524	8.6942	1.1013	9.1415	2.1872	6.4578	5.0364	7.2065	2.5297	8.9658	4.3622	9.5185		10.2345	2.5175
H23	5.4483	6.0857	3.9354	7.5576	3.4501	8.5017	3.4526	8.2051	2.1859	9.8739	2.1874	9.6176	1.1010	10.3740	4.3678	8.2748	4.3713	7.7270	2.5188	10.6560	2.5175	10.2345		11.4702
H24	6.0857	5.4483	7.5576	3.9354	8.5017	3.4501	8.2051	3.4526	9.8739	2.1859	9.6176	2.1874	10.3740	1.1010	8.2748	4.3678	7.7270	4.3713	10.6560	2.5188	10.2345	2.5175	11.4702

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	107.973	N1	C3	C5	115.138
N1	C3	C7	124.868	N2	N1	C3	107.973
N2	C4	C6	115.138	N2	C4	C8	124.868
C3	C5	C9	119.980	C3	C5	H15	119.168
C3	C7	C11	119.638	C3	C7	H17	119.178
C4	C6	C10	119.980	C4	C6	H16	119.168
C4	C8	C12	119.638	C4	C8	H18	119.178
C5	C3	C7	119.995	C5	C9	C13	120.013
C5	C9	H19	119.919	C6	C4	C8	119.995
C6	C10	C14	120.013	C6	C10	H20	119.919
C7	C11	C13	120.353	C7	C11	H21	119.742
C8	C12	C14	120.353	C8	C12	H22	119.742
C9	C5	H15	120.852	C9	C13	C11	120.021
C9	C13	H23	120.028	C10	C6	H16	120.852
C10	C14	C12	120.021	C10	C14	H24	120.028
C11	C7	H17	121.184	C11	C13	H23	119.951
C12	C8	H18	121.184	C12	C14	H24	119.951
C13	C9	H19	120.067	C13	C11	H21	119.904
C14	C10	H20	120.067	C14	C12	H22	119.904

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP2=FULL/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: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)