CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-572.353861
Energy at 298.15K	-572.365142
HF Energy	-571.634701
Nuclear repulsion energy	750.220073

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3240	3240	0.00
2	A_g	3222	3222	0.00
3	A_g	3213	3213	0.00
4	A_g	3202	3202	0.00
5	A_g	3192	3192	0.00
6	A_g	1650	1650	0.00
7	A_g	1640	1640	0.00
8	A_g	1537	1537	0.00
9	A_g	1515	1515	0.00
10	A_g	1480	1480	0.00
11	A_g	1380	1380	0.00
12	A_g	1352	1352	0.00
13	A_g	1216	1216	0.00
14	A_g	1191	1191	0.00
15	A_g	1176	1176	0.00
16	A_g	1103	1103	0.00
17	A_g	1047	1047	0.00
18	A_g	1019	1019	0.00
19	A_g	940	940	0.00
20	A_g	684	684	0.00
21	A_g	627	627	0.00
22	A_g	307	307	0.00
23	A_g	227	227	0.00
24	A_u	969	969	0.96
25	A_u	948	948	0.22
26	A_u	932	932	8.97
27	A_u	853	853	0.01
28	A_u	780	780	102.24
29	A_u	677	677	65.77
30	A_u	548	548	12.29
31	A_u	413	413	0.01
32	A_u	306	306	0.47
33	A_u	63	63	1.49
34	A_u	19	19	0.03
35	B_g	970	970	0.00
36	B_g	948	948	0.00
37	B_g	929	929	0.00
38	B_g	854	854	0.00
39	B_g	766	766	0.00
40	B_g	664	664	0.00
41	B_g	483	483	0.00
42	B_g	416	416	0.00
43	B_g	250	250	0.00
44	B_g	93	93	0.00
45	B_u	3240	3240	8.22
46	B_u	3222	3222	42.61
47	B_u	3213	3213	56.80
48	B_u	3202	3202	25.66
49	B_u	3191	3191	1.72
50	B_u	1649	1649	2.11
51	B_u	1635	1635	5.54
52	B_u	1529	1529	15.44
53	B_u	1495	1495	15.90
54	B_u	1378	1378	8.33
55	B_u	1346	1346	2.91
56	B_u	1261	1261	21.81
57	B_u	1191	1191	0.16
58	B_u	1186	1186	32.70
59	B_u	1108	1108	14.13
60	B_u	1046	1046	14.09
61	B_u	1018	1018	3.22
62	B_u	839	839	0.34
63	B_u	633	633	0.55
64	B_u	548	548	5.70
65	B_u	531	531	24.21
66	B_u	89	89	1.91

Unscaled Zero Point Vibrational Energy (zpe) 41794.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 41794.4 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/6-311G*

A	B	C
0.09134	0.00976	0.00882

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.007	0.629
N2	0.007	-0.629
C3	1.277	1.236
C4	-1.277	-1.236
C5	1.282	2.634
C6	-1.282	-2.634
C7	2.489	0.529
C8	-2.489	-0.529
C9	2.489	3.330
C10	-2.489	-3.330
C11	3.689	1.229
C12	-3.689	-1.229
C13	3.694	2.628
C14	-3.694	-2.628
H15	0.330	3.152
H16	-0.330	-3.152
H17	2.464	-0.552
H18	-2.464	0.552
H19	2.489	4.414
H20	-2.489	-4.414
H21	4.627	0.685
H22	-4.627	-0.685
H23	4.635	3.166
H24	-4.635	-3.166

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		1.2587	1.4197	2.2562	2.3832	3.5034	2.4977	2.7390	3.6771	4.6726	3.7441	4.1240	4.2060	4.9196	2.5453	3.7953	2.7386	2.4580	4.5338	5.6210	4.6347	4.8038	5.2901	5.9854
N2	1.2587		2.2562	1.4197	3.5034	2.3832	2.7390	2.4977	4.6726	3.6771	4.1240	3.7441	4.9196	4.2060	3.7953	2.5453	2.4580	2.7386	5.6210	4.5338	4.8038	4.6347	5.9854	5.2901
C3	1.4197	2.2562		3.5535	1.3984	4.6389	1.4028	4.1587	2.4195	5.9179	2.4121	5.5434	2.7894	6.2956	2.1378	4.6727	2.1459	3.8024	3.4017	6.7898	3.3955	6.2088	3.8738	7.3706
C4	2.2562	1.4197	3.5535		4.6389	1.3984	4.1587	1.4028	5.9179	2.4195	5.5434	2.4121	6.2956	2.7894	4.6727	2.1378	3.8024	2.1459	6.7898	3.4017	6.2088	3.3955	7.3706	3.8738
C5	2.3832	3.5034	1.3984	4.6389		5.8586	2.4262	4.9217	1.3933	7.0557	2.7874	6.2949	2.4121	7.2418	1.0838	6.0064	3.3984	4.2851	2.1510	7.9933	3.8719	6.7775	3.3957	8.2855
C6	3.5034	2.3832	4.6389	1.3984	5.8586		4.9217	2.4262	7.0557	1.3933	6.2949	2.7874	7.2418	2.4121	6.0064	1.0838	4.2851	3.3984	7.9933	2.1510	6.7775	3.8719	8.2855	3.3957
C7	2.4977	2.7390	1.4028	4.1587	2.4262	4.9217		5.0889	2.8003	6.2983	1.3889	6.4229	2.4200	6.9421	3.3972	4.6366	1.0818	4.9525	3.8844	7.0156	2.1443	7.2191	3.3998	8.0255
C8	2.7390	2.4977	4.1587	1.4028	4.9217	2.4262	5.0889		6.2983	2.8003	6.4229	1.3889	6.9421	2.4200	4.6366	3.3972	4.9525	1.0818	7.0156	3.8844	7.2191	2.1443	8.0255	3.3998
C9	3.6771	4.6726	2.4195	5.9179	1.3933	7.0557	2.8003	6.2983		8.3141	2.4196	7.6773	1.3943	8.5860	2.1664	7.0682	3.8819	5.6783	1.0841	9.2058	3.4009	8.1707	2.1528	9.6409
C10	4.6726	3.6771	5.9179	2.4195	7.0557	1.3933	6.2983	2.8003	8.3141		7.6773	2.4196	8.5860	1.3943	7.0682	2.1664	5.6783	3.8819	9.2058	1.0841	8.1707	3.4009	9.6409	2.1528
C11	3.7441	4.1240	2.4121	5.5434	2.7874	6.2949	1.3889	6.4229	2.4196	7.6773		7.7761	1.3995	8.3292	3.8709	5.9448	2.1614	6.1896	3.4035	8.3671	1.0845	8.5336	2.1561	9.4129
C12	4.1240	3.7441	5.5434	2.4121	6.2949	2.7874	6.4229	1.3889	7.6773	2.4196	7.7761		8.3292	1.3995	5.9448	3.8709	6.1896	2.1614	8.3671	3.4035	8.5336	1.0845	9.4129	2.1561
C13	4.2060	4.9196	2.7894	6.2956	2.4121	7.2418	2.4200	6.9421	1.3943	8.5860	1.3995	8.3292		9.0665	3.4046	7.0427	3.4098	6.4980	2.1539	9.3712	2.1555	8.9565	1.0844	10.1461
C14	4.9196	4.2060	6.2956	2.7894	7.2418	2.4121	6.9421	2.4200	8.5860	1.3943	8.3292	1.3995	9.0665		7.0427	3.4046	6.4980	3.4098	9.3712	2.1539	8.9565	2.1555	10.1461	1.0844
H15	2.5453	3.7953	2.1378	4.6727	1.0838	6.0064	3.3972	4.6366	2.1664	7.0682	3.8709	5.9448	3.4046	7.0427		6.3388	4.2751	3.8162	2.5013	8.0742	4.9554	6.2689	4.3057	8.0355
H16	3.7953	2.5453	4.6727	2.1378	6.0064	1.0838	4.6366	3.3972	7.0682	2.1664	5.9448	3.8709	7.0427	3.4046	6.3388		3.8162	4.2751	8.0742	2.5013	6.2689	4.9554	8.0355	4.3057
H17	2.7386	2.4580	2.1459	3.8024	3.3984	4.2851	1.0818	4.9525	3.8819	5.6783	2.1614	6.1896	3.4098	6.4980	4.2751	3.8162		5.0497	4.9660	6.2807	2.4925	7.0923	4.3057	7.5650
H18	2.4580	2.7386	3.8024	2.1459	4.2851	3.3984	4.9525	1.0818	5.6783	3.8819	6.1896	2.1614	6.4980	3.4098	3.8162	4.2751	5.0497		6.2807	4.9660	7.0923	2.4925	7.5650	4.3057
H19	4.5338	5.6210	3.4017	6.7898	2.1510	7.9933	3.8844	7.0156	1.0841	9.2058	3.4035	8.3671	2.1539	9.3712	2.5013	8.0742	4.9660	6.2807		10.1350	4.2980	8.7550	2.4824	10.4026
H20	5.6210	4.5338	6.7898	3.4017	7.9933	2.1510	7.0156	3.8844	9.2058	1.0841	8.3671	3.4035	9.3712	2.1539	8.0742	2.5013	6.2807	4.9660	10.1350		8.7550	4.2980	10.4026	2.4824
H21	4.6347	4.8038	3.3955	6.2088	3.8719	6.7775	2.1443	7.2191	3.4009	8.1707	1.0845	8.5336	2.1555	8.9565	4.9554	6.2689	2.4925	7.0923	4.2980	8.7550		9.3557	2.4806	10.0314
H22	4.8038	4.6347	6.2088	3.3955	6.7775	3.8719	7.2191	2.1443	8.1707	3.4009	8.5336	1.0845	8.9565	2.1555	6.2689	4.9554	7.0923	2.4925	8.7550	4.2980	9.3557		10.0314	2.4806
H23	5.2901	5.9854	3.8738	7.3706	3.3957	8.2855	3.3998	8.0255	2.1528	9.6409	2.1561	9.4129	1.0844	10.1461	4.3057	8.0355	4.3057	7.5650	2.4824	10.4026	2.4806	10.0314		11.2266
H24	5.9854	5.2901	7.3706	3.8738	8.2855	3.3957	8.0255	3.3998	9.6409	2.1528	9.4129	2.1561	10.1461	1.0844	8.0355	4.3057	7.5650	4.3057	10.4026	2.4824	10.0314	2.4806	11.2266

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.649	N1	C3	C5	115.484
N1	C3	C7	124.487	N2	N1	C3	114.649
N2	C4	C6	115.484	N2	C4	C8	124.487
C3	C5	C9	120.154	C3	C5	H15	118.362
C3	C7	C11	119.542	C3	C7	H17	118.903
C4	C6	C10	120.154	C4	C6	H16	118.362
C4	C8	C12	119.542	C4	C8	H18	118.903
C5	C3	C7	120.030	C5	C9	C13	119.832
C5	C9	H19	119.989	C6	C4	C8	120.030
C6	C10	C14	119.832	C6	C10	H20	119.989
C7	C11	C13	120.429	C7	C11	H21	119.707
C8	C12	C14	120.429	C8	C12	H22	119.707
C9	C5	H15	121.483	C9	C13	C11	120.012
C9	C13	H23	120.056	C10	C6	H16	121.483
C10	C14	C12	120.012	C10	C14	H24	120.056
C11	C7	H17	121.555	C11	C13	H23	119.933
C12	C8	H18	121.555	C12	C14	H24	119.933
C13	C9	H19	120.179	C13	C11	H21	119.864
C14	C10	H20	120.179	C14	C12	H22	119.864

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B2PLYP=FULL/6-311G*

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: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)