CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-572.317047
Energy at 298.15K	-572.328507
HF Energy	-571.565300
Nuclear repulsion energy	751.810990

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 B2PLYP=FULL/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3248	3248	0.00
2	A_g	3235	3235	0.00
3	A_g	3225	3225	0.00
4	A_g	3215	3215	0.00
5	A_g	3205	3205	0.00
6	A_g	1644	1644	0.00
7	A_g	1634	1634	0.00
8	A_g	1532	1532	0.00
9	A_g	1507	1507	0.00
10	A_g	1476	1476	0.00
11	A_g	1383	1383	0.00
12	A_g	1340	1340	0.00
13	A_g	1215	1215	0.00
14	A_g	1187	1187	0.00
15	A_g	1172	1172	0.00
16	A_g	1100	1100	0.00
17	A_g	1045	1045	0.00
18	A_g	1016	1016	0.00
19	A_g	937	937	0.00
20	A_g	679	679	0.00
21	A_g	621	621	0.00
22	A_g	307	307	0.00
23	A_g	226	226	0.00
24	A_u	1007	1007	1.88
25	A_u	982	982	0.01
26	A_u	960	960	6.59
27	A_u	877	877	0.02
28	A_u	814	814	48.14
29	A_u	717	717	55.80
30	A_u	567	567	7.89
31	A_u	421	421	0.01
32	A_u	310	310	0.63
33	A_u	64	64	1.15
34	A_u	24	24	0.03
35	B_g	1007	1007	0.00
36	B_g	982	982	0.00
37	B_g	955	955	0.00
38	B_g	877	877	0.00
39	B_g	795	795	0.00
40	B_g	711	711	0.00
41	B_g	498	498	0.00
42	B_g	424	424	0.00
43	B_g	259	259	0.00
44	B_g	100	100	0.00
45	B_u	3248	3248	7.81
46	B_u	3235	3235	29.11
47	B_u	3225	3225	31.54
48	B_u	3215	3215	16.31
49	B_u	3205	3205	2.23
50	B_u	1643	1643	2.30
51	B_u	1629	1629	5.72
52	B_u	1522	1522	12.26
53	B_u	1487	1487	14.26
54	B_u	1380	1380	7.74
55	B_u	1334	1334	2.29
56	B_u	1265	1265	24.12
57	B_u	1187	1187	0.08
58	B_u	1180	1180	32.24
59	B_u	1103	1103	11.02
60	B_u	1045	1045	9.11
61	B_u	1015	1015	3.28
62	B_u	838	838	0.21
63	B_u	628	628	0.70
64	B_u	543	543	5.31
65	B_u	529	529	24.20
66	B_u	86	86	1.83

Unscaled Zero Point Vibrational Energy (zpe) 42020.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 42020.4 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 B2PLYP=FULL/6-31G(2df,p)

A	B	C
0.09165	0.00981	0.00886

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

Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.007	0.630
N2	0.007	-0.630
C3	1.275	1.230
C4	-1.275	-1.230
C5	1.280	2.626
C6	-1.280	-2.626
C7	2.484	0.524
C8	-2.484	-0.524
C9	2.484	3.320
C10	-2.484	-3.320
C11	3.681	1.222
C12	-3.681	-1.222
C13	3.686	2.619
C14	-3.686	-2.619
H15	0.327	3.140
H16	-0.327	-3.140
H17	2.456	-0.556
H18	-2.456	0.556
H19	2.485	4.403
H20	-2.485	-4.403
H21	4.620	0.681
H22	-4.620	-0.681
H23	4.627	3.156
H24	-4.627	-3.156

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		1.2592	1.4157	2.2508	2.3752	3.4953	2.4934	2.7325	3.6670	4.6623	3.7359	4.1147	4.1952	4.9083	2.5325	3.7829	2.7338	2.4500	4.5221	5.6095	4.6271	4.7952	5.2779	5.9727
N2	1.2592		2.2508	1.4157	3.4953	2.3752	2.7325	2.4934	4.6623	3.6670	4.1147	3.7359	4.9083	4.1952	3.7829	2.5325	2.4500	2.7338	5.6095	4.5221	4.7952	4.6271	5.9727	5.2779
C3	1.4157	2.2508		3.5434	1.3954	4.6256	1.4004	4.1482	2.4146	5.9024	2.4067	5.5300	2.7828	6.2795	2.1316	4.6546	2.1420	3.7912	3.3956	6.7728	3.3897	6.1967	3.8658	7.3532
C4	2.2508	1.4157	3.5434		4.6256	1.3954	4.1482	1.4004	5.9024	2.4146	5.5300	2.4067	6.2795	2.7828	4.6546	2.1316	3.7912	2.1420	6.7728	3.3956	6.1967	3.3897	7.3532	3.8658
C5	2.3752	3.4953	1.3954	4.6256		5.8422	2.4222	4.9081	1.3902	7.0373	2.7816	6.2789	2.4063	7.2231	1.0824	5.9854	3.3926	4.2707	2.1473	7.9736	3.8647	6.7632	3.3887	8.2655
C6	3.4953	2.3752	4.6256	1.3954	5.8422		4.9081	2.4222	7.0373	1.3902	6.2789	2.7816	7.2231	2.4063	5.9854	1.0824	4.2707	3.3926	7.9736	2.1473	6.7632	3.8647	8.2655	3.3887
C7	2.4934	2.7325	1.4004	4.1482	2.4222	4.9081		5.0776	2.7962	6.2820	1.3861	6.4082	2.4156	6.9249	3.3902	4.6183	1.0809	4.9402	3.8788	6.9978	2.1414	7.2054	3.3939	8.0068
C8	2.7325	2.4934	4.1482	1.4004	4.9081	2.4222	5.0776		6.2820	2.7962	6.4082	1.3861	6.9249	2.4156	4.6183	3.3902	4.9402	1.0809	6.9978	3.8788	7.2054	2.1414	8.0068	3.3939
C9	3.6670	4.6623	2.4146	5.9024	1.3902	7.0373	2.7962	6.2820		8.2935	2.4155	7.6584	1.3915	8.5646	2.1644	7.0454	3.8769	5.6608	1.0827	9.1838	3.3950	8.1533	2.1490	9.6182
C10	4.6623	3.6670	5.9024	2.4146	7.0373	1.3902	6.2820	2.7962	8.2935		7.6584	2.4155	8.5646	1.3915	7.0454	2.1644	5.6608	3.8769	9.1838	1.0827	8.1533	3.3950	9.6182	2.1490
C11	3.7359	4.1147	2.4067	5.5300	2.7816	6.2789	1.3861	6.4082	2.4155	7.6584		7.7583	1.3969	8.3092	3.8636	5.9245	2.1601	6.1736	3.3981	8.3469	1.0832	8.5167	2.1524	9.3915
C12	4.1147	3.7359	5.5300	2.4067	6.2789	2.7816	6.4082	1.3861	7.6584	2.4155	7.7583		8.3092	1.3969	5.9245	3.8636	6.1736	2.1601	8.3469	3.3981	8.5167	1.0832	9.3915	2.1524
C13	4.1952	4.9083	2.7828	6.2795	2.4063	7.2231	2.4156	6.9249	1.3915	8.5646	1.3969	8.3092		9.0441	3.3990	7.0197	3.4057	6.4794	2.1504	9.3486	2.1513	8.9377	1.0830	10.1223
C14	4.9083	4.1952	6.2795	2.7828	7.2231	2.4063	6.9249	2.4156	8.5646	1.3915	8.3092	1.3969	9.0441		7.0197	3.3990	6.4794	3.4057	9.3486	2.1504	8.9377	2.1513	10.1223	1.0830
H15	2.5325	3.7829	2.1316	4.6546	1.0824	5.9854	3.3902	4.6183	2.1644	7.0454	3.8636	5.9245	3.3990	7.0197		6.3137	4.2655	3.7974	2.5003	8.0500	4.9467	6.2508	4.2996	8.0113
H16	3.7829	2.5325	4.6546	2.1316	5.9854	1.0824	4.6183	3.3902	7.0454	2.1644	5.9245	3.8636	7.0197	3.3990	6.3137		3.7974	4.2655	8.0500	2.5003	6.2508	4.9467	8.0113	4.2996
H17	2.7338	2.4500	2.1420	3.7912	3.3926	4.2707	1.0809	4.9402	3.8769	5.6608	2.1601	6.1736	3.4057	6.4794	4.2655	3.7974		5.0366	4.9595	6.2618	2.4926	7.0769	4.3006	7.5449
H18	2.4500	2.7338	3.7912	2.1420	4.2707	3.3926	4.9402	1.0809	5.6608	3.8769	6.1736	2.1601	6.4794	3.4057	3.7974	4.2655	5.0366		6.2618	4.9595	7.0769	2.4926	7.5449	4.3006
H19	4.5221	5.6095	3.3956	6.7728	2.1473	7.9736	3.8788	6.9978	1.0827	9.1838	3.3981	8.3469	2.1504	9.3486	2.5003	8.0500	4.9595	6.2618		10.1117	4.2905	8.7365	2.4783	10.3787
H20	5.6095	4.5221	6.7728	3.3956	7.9736	2.1473	6.9978	3.8788	9.1838	1.0827	8.3469	3.3981	9.3486	2.1504	8.0500	2.5003	6.2618	4.9595	10.1117		8.7365	4.2905	10.3787	2.4783
H21	4.6271	4.7952	3.3897	6.1967	3.8647	6.7632	2.1414	7.2054	3.3950	8.1533	1.0832	8.5167	2.1513	8.9377	4.9467	6.2508	2.4926	7.0769	4.2905	8.7365		9.3394	2.4749	10.0112
H22	4.7952	4.6271	6.1967	3.3897	6.7632	3.8647	7.2054	2.1414	8.1533	3.3950	8.5167	1.0832	8.9377	2.1513	6.2508	4.9467	7.0769	2.4926	8.7365	4.2905	9.3394		10.0112	2.4749
H23	5.2779	5.9727	3.8658	7.3532	3.3887	8.2655	3.3939	8.0068	2.1490	9.6182	2.1524	9.3915	1.0830	10.1223	4.2996	8.0113	4.3006	7.5449	2.4783	10.3787	2.4749	10.0112		11.2015
H24	5.9727	5.2779	7.3532	3.8658	8.2655	3.3887	8.0068	3.3939	9.6182	2.1490	9.3915	2.1524	10.1223	1.0830	8.0113	4.2996	7.5449	4.3006	10.3787	2.4783	10.0112	2.4749	11.2015

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.466	N1	C3	C5	115.321
N1	C3	C7	124.603	N2	N1	C3	114.466
N2	C4	C6	115.321	N2	C4	C8	124.603
C3	C5	C9	120.181	C3	C5	H15	118.143
C3	C7	C11	119.465	C3	C7	H17	118.797
C4	C6	C10	120.181	C4	C6	H16	118.143
C4	C8	C12	119.465	C4	C8	H18	118.797
C5	C3	C7	120.076	C5	C9	C13	119.778
C5	C9	H19	120.020	C6	C4	C8	120.076
C6	C10	C14	119.778	C6	C10	H20	120.020
C7	C11	C13	120.443	C7	C11	H21	119.770
C8	C12	C14	120.443	C8	C12	H22	119.770
C9	C5	H15	121.676	C9	C13	C11	120.055
C9	C13	H23	120.039	C10	C6	H16	121.676
C10	C14	C12	120.055	C10	C14	H24	120.039
C11	C7	H17	121.738	C11	C13	H23	119.905
C12	C8	H18	121.738	C12	C14	H24	119.905
C13	C9	H19	120.202	C13	C11	H21	119.787
C14	C10	H20	120.202	C14	C12	H22	119.787

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)