CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-570.416148
Energy at 298.15K	-570.428005
HF Energy	-569.100280
Nuclear repulsion energy	755.558293

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 CISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3389	3138	0.00
2	A_g	3369	3119	0.00
3	A_g	3358	3109	0.00
4	A_g	3347	3099	0.00
5	A_g	3335	3088	0.00
6	A_g	1817	1682	0.00
7	A_g	1780	1648	0.00
8	A_g	1760	1629	0.00
9	A_g	1632	1511	0.00
10	A_g	1597	1479	0.00
11	A_g	1437	1331	0.00
12	A_g	1374	1272	0.00
13	A_g	1299	1203	0.00
14	A_g	1264	1170	0.00
15	A_g	1244	1152	0.00
16	A_g	1171	1084	0.00
17	A_g	1114	1031	0.00
18	A_g	1077	997	0.00
19	A_g	995	922	0.00
20	A_g	721	668	0.00
21	A_g	661	612	0.00
22	A_g	323	299	0.00
23	A_g	238	220	0.00
24	A_u	1052	974	0.07
25	A_u	1042	965	0.11
26	A_u	1008	934	10.18
27	A_u	926	857	0.01
28	A_u	837	775	119.57
29	A_u	720	667	43.44
30	A_u	591	547	8.79
31	A_u	442	409	0.04
32	A_u	331	307	0.69
33	A_u	69	63	1.19
34	A_u	20	19	0.02
35	B_g	1053	975	0.00
36	B_g	1042	965	0.00
37	B_g	1005	931	0.00
38	B_g	927	858	0.00
39	B_g	821	760	0.00
40	B_g	700	648	0.00
41	B_g	516	478	0.00
42	B_g	444	411	0.00
43	B_g	268	248	0.00
44	B_g	90	83	0.00
45	B_u	3389	3138	4.80
46	B_u	3369	3119	26.93
47	B_u	3358	3109	52.32
48	B_u	3347	3099	23.82
49	B_u	3335	3088	0.97
50	B_u	1786	1654	1.40
51	B_u	1769	1638	5.29
52	B_u	1640	1518	29.30
53	B_u	1593	1475	16.98
54	B_u	1431	1325	2.53
55	B_u	1372	1270	5.76
56	B_u	1344	1244	15.60
57	B_u	1264	1170	15.21
58	B_u	1242	1149	10.90
59	B_u	1175	1088	7.96
60	B_u	1114	1032	9.01
61	B_u	1076	996	2.79
62	B_u	887	821	0.88
63	B_u	668	618	0.57
64	B_u	576	533	3.89
65	B_u	559	518	22.99
66	B_u	90	84	1.70

Unscaled Zero Point Vibrational Energy (zpe) 44295.4 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 41008.7 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 CISD/6-31G*

A	B	C
0.09288	0.00988	0.00893

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

Geometric Data calculated at CISD/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.002	0.616
N2	0.002	-0.616
C3	1.281	1.221
C4	-1.281	-1.221
C5	1.282	2.606
C6	-1.282	-2.606
C7	2.481	0.518
C8	-2.481	-0.518
C9	2.481	3.298
C10	-2.481	-3.298
C11	3.672	1.215
C12	-3.672	-1.215
C13	3.677	2.604
C14	-3.677	-2.604
H15	0.338	3.123
H16	-0.338	-3.123
H17	2.465	-0.556
H18	-2.465	0.556
H19	2.480	4.376
H20	-2.480	-4.376
H21	4.605	0.676
H22	-4.605	-0.676
H23	4.612	3.138
H24	-4.612	-3.138

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		1.2311	1.4191	2.2380	2.3689	3.4663	2.4856	2.7261	3.6561	4.6330	3.7232	4.1010	4.1818	4.8850	2.5304	3.7535	2.7318	2.4638	4.5055	5.5722	4.6080	4.7805	5.2590	5.9448
N2	1.2311		2.2380	1.4191	3.4663	2.3689	2.7261	2.4856	4.6330	3.6561	4.1010	3.7232	4.8850	4.1818	3.7535	2.5304	2.4638	2.7318	5.5722	4.5055	4.7805	4.6080	5.9448	5.2590
C3	1.4191	2.2380		3.5397	1.3844	4.6062	1.3911	4.1451	2.3991	5.8808	2.3914	5.5199	2.7659	6.2616	2.1224	4.6361	2.1359	3.8050	3.3744	6.7431	3.3688	6.1843	3.8433	7.3303
C4	2.2380	1.4191	3.5397		4.6062	1.3844	4.1451	1.3911	5.8808	2.3991	5.5199	2.3914	6.2616	2.7659	4.6361	2.1224	3.8050	2.1359	6.7431	3.3744	6.1843	3.3688	7.3303	3.8433
C5	2.3689	3.4663	1.3844	4.6062		5.8085	2.4071	4.8916	1.3847	7.0018	2.7653	6.2566	2.3943	7.1924	1.0766	5.9535	3.3758	4.2718	2.1369	7.9306	3.8427	6.7403	3.3720	8.2303
C6	3.4663	2.3689	4.6062	1.3844	5.8085		4.8916	2.4071	7.0018	1.3847	6.2566	2.7653	7.1924	2.3943	5.9535	1.0766	4.2718	3.3758	7.9306	2.1369	6.7403	3.8427	8.2303	3.3720
C7	2.4856	2.7261	1.3911	4.1451	2.4071	4.8916		5.0700	2.7799	6.2608	1.3795	6.3932	2.4034	6.9043	3.3728	4.6054	1.0746	4.9470	3.8570	6.9690	2.1297	7.1865	3.3768	7.9806
C8	2.7261	2.4856	4.1451	1.3911	4.8916	2.4071	5.0700		6.2608	2.7799	6.3932	1.3795	6.9043	2.4034	4.6054	3.3728	4.9470	1.0746	6.9690	3.8570	7.1865	2.1297	7.9806	3.3768
C9	3.6561	4.6330	2.3991	5.8808	1.3847	7.0018	2.7799	6.2608		8.2552	2.4002	7.6313	1.3826	8.5297	2.1503	7.0131	3.8545	5.6561	1.0771	9.1381	3.3749	8.1248	2.1368	9.5785
C10	4.6330	3.6561	5.8808	2.3991	7.0018	1.3847	6.2608	2.7799	8.2552		7.6313	2.4002	8.5297	1.3826	7.0131	2.1503	5.6561	3.8545	9.1381	1.0771	8.1248	3.3749	9.5785	2.1368
C11	3.7232	4.1010	2.3914	5.5199	2.7653	6.2566	1.3795	6.3932	2.4002	7.6313		7.7360	1.3890	8.2818	3.8416	5.9075	2.1428	6.1730	3.3784	8.3127	1.0774	8.4907	2.1408	9.3584
C12	4.1010	3.7232	5.5199	2.3914	6.2566	2.7653	6.3932	1.3795	7.6313	2.4002	7.7360		8.2818	1.3890	5.9075	3.8416	6.1730	2.1428	8.3127	3.3784	8.4907	1.0774	9.3584	2.1408
C13	4.1818	4.8850	2.7659	6.2616	2.3943	7.1924	2.4034	6.9043	1.3826	8.5297	1.3890	8.2818		9.0104	3.3786	6.9937	3.3838	6.4744	2.1383	9.3066	2.1399	8.9075	1.0774	10.0833
C14	4.8850	4.1818	6.2616	2.7659	7.1924	2.3943	6.9043	2.4034	8.5297	1.3826	8.2818	1.3890	9.0104		6.9937	3.3786	6.4744	3.3838	9.3066	2.1383	8.9075	2.1399	10.0833	1.0774
H15	2.5304	3.7535	2.1224	4.6361	1.0766	5.9535	3.3728	4.6054	2.1503	7.0131	3.8416	5.9075	3.3786	6.9937		6.2823	4.2496	3.8012	2.4811	8.0105	4.9190	6.2343	4.2740	7.9816
H16	3.7535	2.5304	4.6361	2.1224	5.9535	1.0766	4.6054	3.3728	7.0131	2.1503	5.9075	3.8416	6.9937	3.3786	6.2823		3.8012	4.2496	8.0105	2.4811	6.2343	4.9190	7.9816	4.2740
H17	2.7318	2.4638	2.1359	3.8050	3.3758	4.2718	1.0746	4.9470	3.8545	5.6561	2.1428	6.1730	3.3838	6.4744	4.2496	3.8012		5.0547	4.9316	6.2486	2.4689	7.0717	4.2726	7.5339
H18	2.4638	2.7318	3.8050	2.1359	4.2718	3.3758	4.9470	1.0746	5.6561	3.8545	6.1730	2.1428	6.4744	3.3838	3.8012	4.2496	5.0547		6.2486	4.9316	7.0717	2.4689	7.5339	4.2726
H19	4.5055	5.5722	3.3744	6.7431	2.1369	7.9306	3.8570	6.9690	1.0771	9.1381	3.3784	8.3127	2.1383	9.3066	2.4811	8.0105	4.9316	6.2486		10.0589	4.2670	8.7013	2.4653	10.3321
H20	5.5722	4.5055	6.7431	3.3744	7.9306	2.1369	6.9690	3.8570	9.1381	1.0771	8.3127	3.3784	9.3066	2.1383	8.0105	2.4811	6.2486	4.9316	10.0589		8.7013	4.2670	10.3321	2.4653
H21	4.6080	4.7805	3.3688	6.1843	3.8427	6.7403	2.1297	7.1865	3.3749	8.1248	1.0774	8.4907	2.1399	8.9075	4.9190	6.2343	2.4689	7.0717	4.2670	8.7013		9.3091	2.4626	9.9752
H22	4.7805	4.6080	6.1843	3.3688	6.7403	3.8427	7.1865	2.1297	8.1248	3.3749	8.4907	1.0774	8.9075	2.1399	6.2343	4.9190	7.0717	2.4689	8.7013	4.2670	9.3091		9.9752	2.4626
H23	5.2590	5.9448	3.8433	7.3303	3.3720	8.2303	3.3768	7.9806	2.1368	9.5785	2.1408	9.3584	1.0774	10.0833	4.2740	7.9816	4.2726	7.5339	2.4653	10.3321	2.4626	9.9752		11.1570
H24	5.9448	5.2590	7.3303	3.8433	8.2303	3.3720	7.9806	3.3768	9.5785	2.1368	9.3584	2.1408	10.0833	1.0774	7.9816	4.2740	7.5339	4.2726	10.3321	2.4653	9.9752	2.4626	11.1570

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.050	N1	C3	C5	115.332
N1	C3	C7	124.384	N2	N1	C3	115.050
N2	C4	C6	115.332	N2	C4	C8	124.384
C3	C5	C9	120.080	C3	C5	H15	118.647
C3	C7	C11	119.348	C3	C7	H17	119.497
C4	C6	C10	120.080	C4	C6	H16	118.647
C4	C8	C12	119.348	C4	C8	H18	119.497
C5	C3	C7	120.285	C5	C9	C13	119.812
C5	C9	H19	119.940	C6	C4	C8	120.285
C6	C10	C14	119.812	C6	C10	H20	119.940
C7	C11	C13	120.484	C7	C11	H21	119.675
C8	C12	C14	120.484	C8	C12	H22	119.675
C9	C5	H15	121.272	C9	C13	C11	119.991
C9	C13	H23	120.084	C10	C6	H16	121.272
C10	C14	C12	119.991	C10	C14	H24	120.084
C11	C7	H17	121.156	C11	C13	H23	119.925
C12	C8	H18	121.156	C12	C14	H24	119.925
C13	C9	H19	120.248	C13	C11	H21	119.841
C14	C10	H20	120.248	C14	C12	H22	119.841

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: CISD/6-31G*

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: CISD/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)