CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-570.998043
Energy at 298.15K	-571.009054
HF Energy	-569.094663
Nuclear repulsion energy	748.501627

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3244	3089	0.00
2	A_g	3225	3071	0.00
3	A_g	3215	3062	0.00
4	A_g	3205	3052	0.00
5	A_g	3194	3042	0.00
6	A_g	1692	1611	0.00
7	A_g	1687	1607	0.00
8	A_g	1616	1538	0.00
9	A_g	1551	1477	0.00
10	A_g	1519	1447	0.00
11	A_g	1367	1301	0.00
12	A_g	1332	1269	0.00
13	A_g	1233	1175	0.00
14	A_g	1206	1148	0.00
15	A_g	1201	1144	0.00
16	A_g	1121	1067	0.00
17	A_g	1063	1013	0.00
18	A_g	1029	980	0.00
19	A_g	946	901	0.00
20	A_g	688	655	0.00
21	A_g	631	601	0.00
22	A_g	308	293	0.00
23	A_g	228	217	0.00
24	A_u	937	892	0.01
25	A_u	922	878	1.71
26	A_u	903	860	4.51
27	A_u	852	811	0.00
28	A_u	761	725	137.59
29	A_u	616	587	17.76
30	A_u	528	503	4.36
31	A_u	406	387	0.03
32	A_u	307	292	0.54
33	A_u	63	60	1.14
34	A_u	17	17	0.02
35	B_g	937	892	0.00
36	B_g	920	876	0.00
37	B_g	903	860	0.00
38	B_g	853	812	0.00
39	B_g	752	716	0.00
40	B_g	576	549	0.00
41	B_g	471	449	0.00
42	B_g	408	388	0.00
43	B_g	239	228	0.00
44	B_g	67	64	0.00
45	B_u	3244	3090	5.36
46	B_u	3225	3071	30.32
47	B_u	3215	3062	49.52
48	B_u	3205	3052	22.88
49	B_u	3194	3042	1.14
50	B_u	1692	1612	2.21
51	B_u	1680	1600	4.47
52	B_u	1557	1483	21.94
53	B_u	1518	1446	14.20
54	B_u	1361	1296	2.94
55	B_u	1328	1265	8.19
56	B_u	1271	1210	10.56
57	B_u	1208	1150	12.45
58	B_u	1200	1143	13.85
59	B_u	1124	1071	9.26
60	B_u	1064	1014	10.08
61	B_u	1028	979	3.03
62	B_u	843	802	0.09
63	B_u	637	607	0.51
64	B_u	550	524	2.82
65	B_u	534	509	18.54
66	B_u	87	83	1.53

Unscaled Zero Point Vibrational Energy (zpe) 41850.8 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 39854.5 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 QCISD/6-31G*

A	B	C
0.09095	0.00972	0.00878

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.012	0.629
N2	0.012	-0.629
C3	1.289	1.236
C4	-1.289	-1.236
C5	1.289	2.633
C6	-1.289	-2.633
C7	2.497	0.523
C8	-2.497	-0.523
C9	2.500	3.330
C10	-2.500	-3.330
C11	3.700	1.226
C12	-3.700	-1.226
C13	3.706	2.627
C14	-3.706	-2.627
H15	0.333	3.154
H16	-0.333	-3.154
H17	2.476	-0.563
H18	-2.476	0.563
H19	2.500	4.419
H20	-2.500	-4.419
H21	4.642	0.680
H22	-4.642	-0.680
H23	4.652	3.167
H24	-4.652	-3.167

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	1.4355	2.2607	2.3890	3.5032	2.5115	2.7397	3.6884	4.6762	3.7592	4.1279	4.2205	4.9242	2.5483	3.7969	2.7593	2.4654	4.5465	5.6280	4.6546	4.8119	5.3093	5.9947
N2	1.2587		2.2607	1.4355	3.5032	2.3890	2.7397	2.5115	4.6762	3.6884	4.1279	3.7592	4.9242	4.2205	3.7969	2.5483	2.4654	2.7593	5.6280	4.5465	4.8119	4.6546	5.9947	5.3093
C3	1.4355	2.2607		3.5719	1.3967	4.6493	1.4031	4.1751	2.4189	5.9335	2.4108	5.5630	2.7885	6.3144	2.1427	4.6804	2.1559	3.8251	3.4053	6.8070	3.3993	6.2331	3.8775	7.3944
C4	2.2607	1.4355	3.5719		4.6493	1.3967	4.1751	1.4031	5.9335	2.4189	5.5630	2.4108	6.3144	2.7885	4.6804	2.1427	3.8251	2.1559	6.8070	3.4053	6.2331	3.3993	7.3944	3.8775
C5	2.3890	3.5032	1.3967	4.6493		5.8630	2.4313	4.9293	1.3973	7.0650	2.7915	6.3067	2.4167	7.2537	1.0885	6.0101	3.4095	4.2968	2.1578	8.0053	3.8807	6.7938	3.4050	8.3022
C6	3.5032	2.3890	4.6493	1.3967	5.8630		4.9293	2.4313	7.0650	1.3973	6.3067	2.7915	7.2537	2.4167	6.0101	1.0885	4.2968	3.4095	8.0053	2.1578	6.7938	3.8807	8.3022	3.4050
C7	2.5115	2.7397	1.4031	4.1751	2.4313	4.9293		5.1032	2.8070	6.3104	1.3924	6.4391	2.4263	6.9572	3.4065	4.6406	1.0866	4.9740	3.8958	7.0283	2.1507	7.2404	3.4101	8.0452
C8	2.7397	2.5115	4.1751	1.4031	4.9293	2.4313	5.1032		6.3104	2.8070	6.4391	1.3924	6.9572	2.4263	4.6406	3.4065	4.9740	1.0866	7.0283	3.8958	7.2404	2.1507	8.0452	3.4101
C9	3.6884	4.6762	2.4189	5.9335	1.3973	7.0650	2.8070	6.3104		8.3281	2.4227	7.6934	1.3957	8.6023	2.1736	7.0762	3.8934	5.6939	1.0889	9.2220	3.4080	8.1909	2.1583	9.6620
C10	4.6762	3.6884	5.9335	2.4189	7.0650	1.3973	6.3104	2.8070	8.3281		7.6934	2.4227	8.6023	1.3957	7.0762	2.1736	5.6939	3.8934	9.2220	1.0889	8.1909	3.4080	9.6620	2.1583
C11	3.7592	4.1279	2.4108	5.5630	2.7915	6.3067	1.3924	6.4391	2.4227	7.6934		7.7948	1.4017	8.3476	3.8796	5.9537	2.1669	6.2116	3.4115	8.3841	1.0892	8.5569	2.1619	9.4360
C12	4.1279	3.7592	5.5630	2.4108	6.3067	2.7915	6.4391	1.3924	7.6934	2.4227	7.7948		8.3476	1.4017	5.9537	3.8796	6.2116	2.1669	8.3841	3.4115	8.5569	1.0892	9.4360	2.1619
C13	4.2205	4.9242	2.7885	6.3144	2.4167	7.2537	2.4263	6.9572	1.3957	8.6023	1.4017	8.3476		9.0850	3.4132	7.0524	3.4190	6.5176	2.1598	9.3892	2.1610	8.9792	1.0891	10.1693
C14	4.9242	4.2205	6.3144	2.7885	7.2537	2.4167	6.9572	2.4263	8.6023	1.3957	8.3476	1.4017	9.0850		7.0524	3.4132	6.5176	3.4190	9.3892	2.1598	8.9792	2.1610	10.1693	1.0891
H15	2.5483	3.7969	2.1427	4.6804	1.0885	6.0101	3.4065	4.6406	2.1736	7.0762	3.8796	5.9537	3.4132	7.0524		6.3433	4.2907	3.8220	2.5087	8.0857	4.9688	6.2814	4.3186	8.0499
H16	3.7969	2.5483	4.6804	2.1427	6.0101	1.0885	4.6406	3.4065	7.0762	2.1736	5.9537	3.8796	7.0524	3.4132	6.3433		3.8220	4.2907	8.0857	2.5087	6.2814	4.9688	8.0499	4.3186
H17	2.7593	2.4654	2.1559	3.8251	3.4095	4.2968	1.0866	4.9740	3.8934	5.6939	2.1669	6.2116	3.4190	6.5176	4.2907	3.8220		5.0794	4.9822	6.2953	2.4972	7.1198	4.3177	7.5889
H18	2.4654	2.7593	3.8251	2.1559	4.2968	3.4095	4.9740	1.0866	5.6939	3.8934	6.2116	2.1669	6.5176	3.4190	3.8220	4.2907	5.0794		6.2953	4.9822	7.1198	2.4972	7.5889	4.3177
H19	4.5465	5.6280	3.4053	6.8070	2.1578	8.0053	3.8958	7.0283	1.0889	9.2220	3.4115	8.3841	2.1598	9.3892	2.5087	8.0857	4.9822	6.2953		10.1541	4.3096	8.7754	2.4901	10.4252
H20	5.6280	4.5465	6.8070	3.4053	8.0053	2.1578	7.0283	3.8958	9.2220	1.0889	8.3841	3.4115	9.3892	2.1598	8.0857	2.5087	6.2953	4.9822	10.1541		8.7754	4.3096	10.4252	2.4901
H21	4.6546	4.8119	3.3993	6.2331	3.8807	6.7938	2.1507	7.2404	3.4080	8.1909	1.0892	8.5569	2.1610	8.9792	4.9688	6.2814	2.4972	7.1198	4.3096	8.7754		9.3838	2.4866	10.0587
H22	4.8119	4.6546	6.2331	3.3993	6.7938	3.8807	7.2404	2.1507	8.1909	3.4080	8.5569	1.0892	8.9792	2.1610	6.2814	4.9688	7.1198	2.4972	8.7754	4.3096	9.3838		10.0587	2.4866
H23	5.3093	5.9947	3.8775	7.3944	3.4050	8.3022	3.4101	8.0452	2.1583	9.6620	2.1619	9.4360	1.0891	10.1693	4.3186	8.0499	4.3177	7.5889	2.4901	10.4252	2.4866	10.0587		11.2546
H24	5.9947	5.3093	7.3944	3.8775	8.3022	3.4050	8.0452	3.4101	9.6620	2.1583	9.4360	2.1619	10.1693	1.0891	8.0499	4.3186	7.5889	4.3177	10.4252	2.4901	10.0587	2.4866	11.2546

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.930	N1	C3	C5	115.017
N1	C3	C7	124.445	N2	N1	C3	113.930
N2	C4	C6	115.017	N2	C4	C8	124.445
C3	C5	C9	119.936	C3	C5	H15	118.603
C3	C7	C11	119.169	C3	C7	H17	119.437
C4	C6	C10	119.936	C4	C6	H16	118.603
C4	C8	C12	119.169	C4	C8	H18	119.437
C5	C3	C7	120.538	C5	C9	C13	119.825
C5	C9	H19	119.928	C6	C4	C8	120.538
C6	C10	C14	119.825	C6	C10	H20	119.928
C7	C11	C13	120.533	C7	C11	H21	119.645
C8	C12	C14	120.533	C8	C12	H22	119.645
C9	C5	H15	121.461	C9	C13	C11	119.998
C9	C13	H23	120.082	C10	C6	H16	121.461
C10	C14	C12	119.998	C10	C14	H24	120.082
C11	C7	H17	121.394	C11	C13	H23	119.920
C12	C8	H18	121.394	C12	C14	H24	119.920
C13	C9	H19	120.247	C13	C11	H21	119.822
C14	C10	H20	120.247	C14	C12	H22	119.822

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)