CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-572.663030
Energy at 298.15K	-572.674500
HF Energy	-572.663030
Nuclear repulsion energy	753.488090

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3244	3097	0.00
2	A_g	3233	3087	0.00
3	A_g	3223	3077	0.00
4	A_g	3213	3068	0.00
5	A_g	3203	3058	0.00
6	A_g	1673	1597	0.00
7	A_g	1655	1580	0.00
8	A_g	1591	1519	0.00
9	A_g	1515	1447	0.00
10	A_g	1493	1425	0.00
11	A_g	1383	1320	0.00
12	A_g	1337	1276	0.00
13	A_g	1223	1167	0.00
14	A_g	1183	1129	0.00
15	A_g	1173	1120	0.00
16	A_g	1102	1052	0.00
17	A_g	1052	1004	0.00
18	A_g	1019	973	0.00
19	A_g	946	903	0.00
20	A_g	681	650	0.00
21	A_g	620	592	0.00
22	A_g	308	294	0.00
23	A_g	225	215	0.00
24	A_u	1017	971	1.48
25	A_u	992	947	0.01
26	A_u	967	923	7.56
27	A_u	875	836	0.01
28	A_u	816	779	48.63
29	A_u	716	684	62.15
30	A_u	567	541	9.18
31	A_u	419	400	0.01
32	A_u	310	296	0.64
33	A_u	65	62	1.22
34	A_u	23	22	0.02
35	B_g	1016	970	0.00
36	B_g	992	947	0.00
37	B_g	961	918	0.00
38	B_g	876	836	0.00
39	B_g	795	759	0.00
40	B_g	711	679	0.00
41	B_g	496	474	0.00
42	B_g	422	403	0.00
43	B_g	257	246	0.00
44	B_g	100	95	0.00
45	B_u	3244	3097	10.01
46	B_u	3233	3087	31.45
47	B_u	3223	3077	30.22
48	B_u	3213	3068	15.58
49	B_u	3203	3058	2.75
50	B_u	1665	1590	2.76
51	B_u	1648	1573	5.53
52	B_u	1528	1459	12.73
53	B_u	1493	1425	15.05
54	B_u	1379	1317	7.91
55	B_u	1330	1270	1.45
56	B_u	1279	1221	27.38
57	B_u	1182	1129	0.17
58	B_u	1177	1123	29.24
59	B_u	1105	1055	13.82
60	B_u	1052	1004	11.01
61	B_u	1018	972	3.27
62	B_u	846	808	0.56
63	B_u	628	599	0.79
64	B_u	544	519	4.55
65	B_u	531	507	26.00
66	B_u	84	80	1.81

Unscaled Zero Point Vibrational Energy (zpe) 42144.6 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 40235.5 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.09200	0.00986	0.00891

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.005	0.624
N2	0.005	-0.624
C3	1.272	1.225
C4	-1.272	-1.225
C5	1.277	2.618
C6	-1.277	-2.618
C7	2.479	0.521
C8	-2.479	-0.521
C9	2.479	3.311
C10	-2.479	-3.311
C11	3.674	1.217
C12	-3.674	-1.217
C13	3.679	2.611
C14	-3.679	-2.611
H15	0.323	3.132
H16	-0.323	-3.132
H17	2.449	-0.561
H18	-2.449	0.561
H19	2.480	4.395
H20	-2.480	-4.395
H21	4.614	0.675
H22	-4.614	-0.675
H23	4.620	3.148
H24	-4.620	-3.148

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		1.2479	1.4113	2.2414	2.3712	3.4830	2.4864	2.7260	3.6597	4.6483	3.7269	4.1051	4.1855	4.8949	2.5299	3.7699	2.7256	2.4450	4.5165	5.5962	4.6190	4.7881	5.2694	5.9608
N2	1.2479		2.2414	1.4113	3.4830	2.3712	2.7260	2.4864	4.6483	3.6597	4.1051	3.7269	4.8949	4.1855	3.7699	2.5299	2.4450	2.7256	5.5962	4.5165	4.7881	4.6190	5.9608	5.2694
C3	1.4113	2.2414		3.5319	1.3932	4.6121	1.3980	4.1373	2.4102	5.8863	2.4026	5.5160	2.7774	6.2629	2.1300	4.6404	2.1398	3.7797	3.3924	6.7577	3.3870	6.1845	3.8615	7.3379
C4	2.2414	1.4113	3.5319		4.6121	1.3932	4.1373	1.3980	5.8863	2.4102	5.5160	2.4026	6.2629	2.7774	4.6404	2.1300	3.7797	2.1398	6.7577	3.3924	6.1845	3.3870	7.3379	3.8615
C5	2.3712	3.4830	1.3932	4.6121		5.8267	2.4177	4.8954	1.3873	7.0194	2.7767	6.2632	2.4013	7.2048	1.0837	5.9695	3.3889	4.2566	2.1457	7.9567	3.8611	6.7491	3.3847	8.2485
C6	3.4830	2.3712	4.6121	1.3932	5.8267		4.8954	2.4177	7.0194	1.3873	6.2632	2.7767	7.2048	2.4013	5.9695	1.0837	4.2566	3.3889	7.9567	2.1457	6.7491	3.8611	8.2485	3.3847
C7	2.4864	2.7260	1.3980	4.1373	2.4177	4.8954		5.0665	2.7906	6.2665	1.3831	6.3941	2.4101	6.9084	3.3867	4.6042	1.0824	4.9286	3.8744	6.9830	2.1401	7.1929	3.3896	7.9915
C8	2.7260	2.4864	4.1373	1.3980	4.8954	2.4177	5.0665		6.2665	2.7906	6.3941	1.3831	6.9084	2.4101	4.6042	3.3867	4.9286	1.0824	6.9830	3.8744	7.1929	2.1401	7.9915	3.3896
C9	3.6597	4.6483	2.4102	5.8863	1.3873	7.0194	2.7906	6.2665		8.2730	2.4114	7.6399	1.3888	8.5436	2.1634	7.0267	3.8727	5.6437	1.0839	9.1643	3.3920	8.1363	2.1472	9.5984
C10	4.6483	3.6597	5.8863	2.4102	7.0194	1.3873	6.2665	2.7906	8.2730		7.6399	2.4114	8.5436	1.3888	7.0267	2.1634	5.6437	3.8727	9.1643	1.0839	8.1363	3.3920	9.5984	2.1472
C11	3.7269	4.1051	2.4026	5.5160	2.7767	6.2632	1.3831	6.3941	2.4114	7.6399		7.7411	1.3943	8.2897	3.8600	5.9073	2.1593	6.1585	3.3951	8.3291	1.0844	8.5011	2.1508	9.3731
C12	4.1051	3.7269	5.5160	2.4026	6.2632	2.7767	6.3941	1.3831	7.6399	2.4114	7.7411		8.2897	1.3943	5.9073	3.8600	6.1585	2.1593	8.3291	3.3951	8.5011	1.0844	9.3731	2.1508
C13	4.1855	4.8949	2.7774	6.2629	2.4013	7.2048	2.4101	6.9084	1.3888	8.5436	1.3943	8.2897		9.0222	3.3957	7.0003	3.4023	6.4616	2.1490	9.3285	2.1500	8.9197	1.0841	10.1017
C14	4.8949	4.1855	6.2629	2.7774	7.2048	2.4013	6.9084	2.4101	8.5436	1.3888	8.2897	1.3943	9.0222		7.0003	3.3957	6.4616	3.4023	9.3285	2.1490	8.9197	2.1500	10.1017	1.0841
H15	2.5299	3.7699	2.1300	4.6404	1.0837	5.9695	3.3867	4.6042	2.1634	7.0267	3.8600	5.9073	3.3957	7.0003		6.2982	4.2619	3.7812	2.4995	8.0327	4.9443	6.2346	4.2970	7.9930
H16	3.7699	2.5299	4.6404	2.1300	5.9695	1.0837	4.6042	3.3867	7.0267	2.1634	5.9073	3.8600	7.0003	3.3957	6.2982		3.7812	4.2619	8.0327	2.4995	6.2346	4.9443	7.9930	4.2970
H17	2.7256	2.4450	2.1398	3.7797	3.3889	4.2566	1.0824	4.9286	3.8727	5.6437	2.1593	6.1585	3.4023	6.4616	4.2619	3.7812		5.0255	4.9565	6.2449	2.4927	7.0638	4.2983	7.5280
H18	2.4450	2.7256	3.7797	2.1398	4.2566	3.3889	4.9286	1.0824	5.6437	3.8727	6.1585	2.1593	6.4616	3.4023	3.7812	4.2619	5.0255		6.2449	4.9565	7.0638	2.4927	7.5280	4.2983
H19	4.5165	5.5962	3.3924	6.7577	2.1457	7.9567	3.8744	6.9830	1.0839	9.1643	3.3951	8.3291	2.1490	9.3285	2.4995	8.0327	4.9565	6.2449		10.0934	4.2883	8.7196	2.4765	10.3597
H20	5.5962	4.5165	6.7577	3.3924	7.9567	2.1457	6.9830	3.8744	9.1643	1.0839	8.3291	3.3951	9.3285	2.1490	8.0327	2.4995	6.2449	4.9565	10.0934		8.7196	4.2883	10.3597	2.4765
H21	4.6190	4.7881	3.3870	6.1845	3.8611	6.7491	2.1401	7.1929	3.3920	8.1363	1.0844	8.5011	2.1500	8.9197	4.9443	6.2346	2.4927	7.0638	4.2883	8.7196		9.3256	2.4734	9.9942
H22	4.7881	4.6190	6.1845	3.3870	6.7491	3.8611	7.1929	2.1401	8.1363	3.3920	8.5011	1.0844	8.9197	2.1500	6.2346	4.9443	7.0638	2.4927	8.7196	4.2883	9.3256		9.9942	2.4734
H23	5.2694	5.9608	3.8615	7.3379	3.3847	8.2485	3.3896	7.9915	2.1472	9.5984	2.1508	9.3731	1.0841	10.1017	4.2970	7.9930	4.2983	7.5280	2.4765	10.3597	2.4734	9.9942		11.1820
H24	5.9608	5.2694	7.3379	3.8615	8.2485	3.3847	7.9915	3.3896	9.5984	2.1472	9.3731	2.1508	10.1017	1.0841	7.9930	4.2970	7.5280	4.2983	10.3597	2.4765	9.9942	2.4734	11.1820

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.753	N1	C3	C5	115.450
N1	C3	C7	124.516	N2	N1	C3	114.753
N2	C4	C6	115.450	N2	C4	C8	124.516
C3	C5	C9	120.190	C3	C5	H15	118.085
C3	C7	C11	119.516	C3	C7	H17	118.680
C4	C6	C10	120.190	C4	C6	H16	118.085
C4	C8	C12	119.516	C4	C8	H18	118.680
C5	C3	C7	120.034	C5	C9	C13	119.767
C5	C9	H19	120.023	C6	C4	C8	120.034
C6	C10	C14	119.767	C6	C10	H20	120.023
C7	C11	C13	120.397	C7	C11	H21	119.807
C8	C12	C14	120.397	C8	C12	H22	119.807
C9	C5	H15	121.725	C9	C13	C11	120.095
C9	C13	H23	120.015	C10	C6	H16	121.725
C10	C14	C12	120.095	C10	C14	H24	120.015
C11	C7	H17	121.804	C11	C13	H23	119.890
C12	C8	H18	121.804	C12	C14	H24	119.890
C13	C9	H19	120.210	C13	C11	H21	119.796
C14	C10	H20	120.210	C14	C12	H22	119.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.273
2	N	-0.273
3	C	0.369
4	C	0.369
5	C	-0.186
6	C	-0.186
7	C	-0.195
8	C	-0.195
9	C	-0.132
10	C	-0.132
11	C	-0.134
12	C	-0.134
13	C	-0.138
14	C	-0.138
15	H	0.138
16	H	0.138
17	H	0.149
18	H	0.149
19	H	0.134
20	H	0.134
21	H	0.134
22	H	0.134
23	H	0.135
24	H	0.135

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All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: mPW1PW91/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C12H10N2 (azobenzene)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)