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	-572.388298
Energy at 298.15K	-572.399617
HF Energy	-571.652431
Nuclear repulsion energy	750.330699

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	3236	3236	0.00
2	A_g	3221	3221	0.00
3	A_g	3211	3211	0.00
4	A_g	3201	3201	0.00
5	A_g	3191	3191	0.00
6	A_g	1645	1645	0.00
7	A_g	1636	1636	0.00
8	A_g	1533	1533	0.00
9	A_g	1508	1508	0.00
10	A_g	1476	1476	0.00
11	A_g	1377	1377	0.00
12	A_g	1343	1343	0.00
13	A_g	1212	1212	0.00
14	A_g	1184	1184	0.00
15	A_g	1170	1170	0.00
16	A_g	1098	1098	0.00
17	A_g	1044	1044	0.00
18	A_g	1016	1016	0.00
19	A_g	939	939	0.00
20	A_g	683	683	0.00
21	A_g	626	626	0.00
22	A_g	307	307	0.00
23	A_g	226	226	0.00
24	A_u	984	984	0.26
25	A_u	966	966	0.00
26	A_u	942	942	7.82
27	A_u	858	858	0.03
28	A_u	782	782	96.79
29	A_u	676	676	57.41
30	A_u	547	547	10.60
31	A_u	412	412	0.01
32	A_u	305	305	0.56
33	A_u	63	63	1.39
34	A_u	18	18	0.03
35	B_g	986	986	0.00
36	B_g	966	966	0.00
37	B_g	940	940	0.00
38	B_g	860	860	0.00
39	B_g	768	768	0.00
40	B_g	662	662	0.00
41	B_g	483	483	0.00
42	B_g	414	414	0.00
43	B_g	248	248	0.00
44	B_g	90	90	0.00
45	B_u	3236	3236	7.67
46	B_u	3220	3220	33.38
47	B_u	3211	3211	40.19
48	B_u	3201	3201	19.95
49	B_u	3190	3190	1.78
50	B_u	1644	1644	1.80
51	B_u	1631	1631	5.25
52	B_u	1521	1521	14.17
53	B_u	1488	1488	14.94
54	B_u	1374	1374	8.33
55	B_u	1338	1338	2.88
56	B_u	1258	1258	21.26
57	B_u	1184	1184	0.12
58	B_u	1178	1178	30.10
59	B_u	1103	1103	14.13
60	B_u	1043	1043	13.51
61	B_u	1016	1016	3.18
62	B_u	837	837	0.29
63	B_u	632	632	0.60
64	B_u	547	547	5.23
65	B_u	531	531	24.04
66	B_u	89	89	1.87

Unscaled Zero Point Vibrational Energy (zpe) 41759.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 41759.6 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 B2PLYP=FULL/6-311G**

A	B	C
0.09135	0.00977	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	-0.008	0.629
N2	0.008	-0.629
C3	1.276	1.236
C4	-1.276	-1.236
C5	1.281	2.634
C6	-1.281	-2.634
C7	2.488	0.530
C8	-2.488	-0.530
C9	2.488	3.330
C10	-2.488	-3.330
C11	3.688	1.229
C12	-3.688	-1.229
C13	3.693	2.628
C14	-3.693	-2.628
H15	0.329	3.151
H16	-0.329	-3.151
H17	2.460	-0.551
H18	-2.460	0.551
H19	2.489	4.413
H20	-2.489	-4.413
H21	4.626	0.686
H22	-4.626	-0.686
H23	4.634	3.165
H24	-4.634	-3.165

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		1.2585	1.4202	2.2560	2.3834	3.5031	2.4975	2.7376	3.6771	4.6719	3.7437	4.1226	4.2056	4.9183	2.5440	3.7936	2.7357	2.4539	4.5334	5.6199	4.6339	4.8020	5.2890	5.9833
N2	1.2585		2.2560	1.4202	3.5031	2.3834	2.7376	2.4975	4.6719	3.6771	4.1226	3.7437	4.9183	4.2056	3.7936	2.5440	2.4539	2.7357	5.6199	4.5334	4.8020	4.6339	5.9833	5.2890
C3	1.4202	2.2560		3.5537	1.3982	4.6390	1.4026	4.1578	2.4190	5.9177	2.4116	5.5424	2.7885	6.2947	2.1364	4.6714	2.1442	3.7988	3.4006	6.7893	3.3945	6.2074	3.8722	7.3690
C4	2.2560	1.4202	3.5537		4.6390	1.3982	4.1578	1.4026	5.9177	2.4190	5.5424	2.4116	6.2947	2.7885	4.6714	2.1364	3.7988	2.1442	6.7893	3.4006	6.2074	3.3945	7.3690	3.8722
C5	2.3834	3.5031	1.3982	4.6390		5.8584	2.4265	4.9206	1.3932	7.0552	2.7876	6.2936	2.4120	7.2407	1.0832	6.0049	3.3972	4.2818	2.1504	7.9925	3.8713	6.7760	3.3948	8.2836
C6	3.5031	2.3834	4.6390	1.3982	5.8584		4.9206	2.4265	7.0552	1.3932	6.2936	2.7876	7.2407	2.4120	6.0049	1.0832	4.2818	3.3972	7.9925	2.1504	6.7760	3.8713	8.2836	3.3948
C7	2.4975	2.7376	1.4026	4.1578	2.4265	4.9206		5.0873	2.8004	6.2971	1.3888	6.4211	2.4198	6.9404	3.3962	4.6344	1.0813	4.9483	3.8837	7.0143	2.1438	7.2170	3.3989	8.0231
C8	2.7376	2.4975	4.1578	1.4026	4.9206	2.4265	5.0873		6.2971	2.8004	6.4211	1.3888	6.9404	2.4198	4.6344	3.3962	4.9483	1.0813	7.0143	3.8837	7.2170	2.1438	8.0231	3.3989
C9	3.6771	4.6719	2.4190	5.9177	1.3932	7.0552	2.8004	6.2971		8.3133	2.4197	7.6760	1.3942	8.5847	2.1668	7.0663	3.8814	5.6749	1.0834	9.2047	3.4001	8.1691	2.1521	9.6388
C10	4.6719	3.6771	5.9177	2.4190	7.0552	1.3932	6.2971	2.8004	8.3133		7.6760	2.4197	8.5847	1.3942	7.0663	2.1668	5.6749	3.8814	9.2047	1.0834	8.1691	3.4001	9.6388	2.1521
C11	3.7437	4.1226	2.4116	5.5424	2.7876	6.2936	1.3888	6.4211	2.4197	7.6760		7.7743	1.3994	8.3274	3.8704	5.9423	2.1623	6.1853	3.4028	8.3657	1.0837	8.5314	2.1553	9.4104
C12	4.1226	3.7437	5.5424	2.4116	6.2936	2.7876	6.4211	1.3888	7.6760	2.4197	7.7743		8.3274	1.3994	5.9423	3.8704	6.1853	2.1623	8.3657	3.4028	8.5314	1.0837	9.4104	2.1553
C13	4.2056	4.9183	2.7885	6.2947	2.4120	7.2407	2.4198	6.9404	1.3942	8.5847	1.3994	8.3274		9.0648	3.4045	7.0403	3.4100	6.4939	2.1531	9.3698	2.1546	8.9545	1.0836	10.1436
C14	4.9183	4.2056	6.2947	2.7885	7.2407	2.4120	6.9404	2.4198	8.5847	1.3942	8.3274	1.3994	9.0648		7.0403	3.4045	6.4939	3.4100	9.3698	2.1531	8.9545	2.1546	10.1436	1.0836
H15	2.5440	3.7936	2.1364	4.6714	1.0832	6.0049	3.3962	4.6344	2.1668	7.0663	3.8704	5.9423	3.4045	7.0403		6.3359	4.2721	3.8124	2.5023	8.0718	4.9541	6.2665	4.3052	8.0323
H16	3.7936	2.5440	4.6714	2.1364	6.0049	1.0832	4.6344	3.3962	7.0663	2.1668	5.9423	3.8704	7.0403	3.4045	6.3359		3.8124	4.2721	8.0718	2.5023	6.2665	4.9541	8.0323	4.3052
H17	2.7357	2.4539	2.1442	3.7988	3.3972	4.2818	1.0813	4.9483	3.8814	5.6749	2.1623	6.1853	3.4100	6.4939	4.2721	3.8124		5.0427	4.9648	6.2777	2.4943	7.0875	4.3056	7.5603
H18	2.4539	2.7357	3.7988	2.1442	4.2818	3.3972	4.9483	1.0813	5.6749	3.8814	6.1853	2.1623	6.4939	3.4100	3.8124	4.2721	5.0427		6.2777	4.9648	7.0875	2.4943	7.5603	4.3056
H19	4.5334	5.6199	3.4006	6.7893	2.1504	7.9925	3.8837	7.0143	1.0834	9.2047	3.4028	8.3657	2.1531	9.3698	2.5023	8.0718	4.9648	6.2777		10.1335	4.2963	8.7536	2.4813	10.4004
H20	5.6199	4.5334	6.7893	3.4006	7.9925	2.1504	7.0143	3.8837	9.2047	1.0834	8.3657	3.4028	9.3698	2.1531	8.0718	2.5023	6.2777	4.9648	10.1335		8.7536	4.2963	10.4004	2.4813
H21	4.6339	4.8020	3.3945	6.2074	3.8713	6.7760	2.1438	7.2170	3.4001	8.1691	1.0837	8.5314	2.1546	8.9545	4.9541	6.2665	2.4943	7.0875	4.2963	8.7536		9.3531	2.4793	10.0287
H22	4.8020	4.6339	6.2074	3.3945	6.7760	3.8713	7.2170	2.1438	8.1691	3.4001	8.5314	1.0837	8.9545	2.1546	6.2665	4.9541	7.0875	2.4943	8.7536	4.2963	9.3531		10.0287	2.4793
H23	5.2890	5.9833	3.8722	7.3690	3.3948	8.2836	3.3989	8.0231	2.1521	9.6388	2.1553	9.4104	1.0836	10.1436	4.3052	8.0323	4.3056	7.5603	2.4813	10.4004	2.4793	10.0287		11.2233
H24	5.9833	5.2890	7.3690	3.8722	8.2836	3.3948	8.0231	3.3989	9.6388	2.1521	9.4104	2.1553	10.1436	1.0836	8.0323	4.3052	7.5603	4.3056	10.4004	2.4813	10.0287	2.4793	11.2233

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.615	N1	C3	C5	115.484
N1	C3	C7	124.440	N2	N1	C3	114.615
N2	C4	C6	115.484	N2	C4	C8	124.440
C3	C5	C9	120.123	C3	C5	H15	118.296
C3	C7	C11	119.518	C3	C7	H17	118.791
C4	C6	C10	120.123	C4	C6	H16	118.296
C4	C8	C12	119.518	C4	C8	H18	118.791
C5	C3	C7	120.076	C5	C9	C13	119.833
C5	C9	H19	120.001	C6	C4	C8	120.076
C6	C10	C14	119.833	C6	C10	H20	120.001
C7	C11	C13	120.425	C7	C11	H21	119.727
C8	C12	C14	120.425	C8	C12	H22	119.727
C9	C5	H15	121.581	C9	C13	C11	120.026
C9	C13	H23	120.052	C10	C6	H16	121.581
C10	C14	C12	120.026	C10	C14	H24	120.052
C11	C7	H17	121.691	C11	C13	H23	119.923
C12	C8	H18	121.691	C12	C14	H24	119.923
C13	C9	H19	120.165	C13	C11	H21	119.849
C14	C10	H20	120.165	C14	C12	H22	119.849

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)