CCCBDB calculation results Page

Energy calculated at AM1

	hartrees
Energy at 0K
Energy at 298.15K	0.159148
HF Energy	0.159148
Nuclear repulsion energy	408.485531

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 AM1

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3199	3050	0.00
2	A_g	3188	3040	0.00
3	A_g	3184	3036	0.00
4	A_g	3177	3030	0.00
5	A_g	3175	3028	0.00
6	A_g	2040	1945	0.00
7	A_g	1767	1685	0.00
8	A_g	1752	1671	0.00
9	A_g	1602	1527	0.00
10	A_g	1576	1503	0.00
11	A_g	1410	1345	0.00
12	A_g	1369	1305	0.00
13	A_g	1333	1271	0.00
14	A_g	1257	1199	0.00
15	A_g	1201	1145	0.00
16	A_g	1197	1141	0.00
17	A_g	1187	1132	0.00
18	A_g	1111	1060	0.00
19	A_g	989	943	0.00
20	A_g	725	691	0.00
21	A_g	654	623	0.00
22	A_g	336	320	0.00
23	A_g	247	235	0.00
24	A_u	1009	962	0.06
25	A_u	990	944	0.01
26	A_u	964	919	10.08
27	A_u	888	847	0.00
28	A_u	820	782	126.83
29	A_u	672	641	83.19
30	A_u	531	507	2.07
31	A_u	368	351	0.00
32	A_u	279	266	1.85
33	A_u	60	57	1.07
34	A_u	5i	5i	0.00
35	B_g	1008	961	0.00
36	B_g	990	944	0.00
37	B_g	957	913	0.00
38	B_g	889	847	0.00
39	B_g	803	766	0.00
40	B_g	640	610	0.00
41	B_g	478	455	0.00
42	B_g	368	351	0.00
43	B_g	188	180	0.00
44	B_g	46	44	0.00
45	B_u	3198	3049	116.88
46	B_u	3188	3040	186.68
47	B_u	3184	3036	27.53
48	B_u	3177	3029	37.91
49	B_u	3175	3028	41.24
50	B_u	1773	1690	13.76
51	B_u	1745	1664	2.09
52	B_u	1626	1551	1.27
53	B_u	1566	1493	25.78
54	B_u	1452	1384	64.67
55	B_u	1374	1310	8.12
56	B_u	1332	1270	0.56
57	B_u	1257	1198	5.60
58	B_u	1199	1143	1.31
59	B_u	1198	1142	0.08
60	B_u	1185	1130	5.98
61	B_u	1113	1061	1.46
62	B_u	942	898	4.32
63	B_u	658	627	0.27
64	B_u	582	555	6.74
65	B_u	552	527	13.63
66	B_u	81	77	1.12

Unscaled Zero Point Vibrational Energy (zpe) 43086.7 cm^-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 41083.1 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 AM1

A	B	C
0.09141	0.00939	0.00852

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

Geometric Data calculated at AM1

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.043	0.614
N2	-0.043	-0.614
C3	1.336	1.238
C4	-1.336	-1.238
C5	1.336	2.651
C6	-1.336	-2.651
C7	2.570	0.557
C8	-2.570	-0.557
C9	2.540	3.349
C10	-2.540	-3.349
C11	3.766	1.271
C12	-3.766	-1.271
C13	3.756	2.665
C14	-3.756	-2.665
H15	0.385	3.207
H16	-0.385	-3.207
H17	2.603	-0.544
H18	-2.603	0.544
H19	2.529	4.449
H20	-2.529	-4.449
H21	4.723	0.729
H22	-4.723	-0.729
H23	4.703	3.224
H24	-4.703	-3.224

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		1.2309	1.4364	2.3093	2.4131	3.5443	2.5282	2.8634	3.7036	4.7302	3.7805	4.2496	4.2419	5.0182	2.6154	3.8447	2.8101	2.6468	4.5705	5.6788	4.6817	4.9514	5.3415	6.1037
N2	1.2309		2.3093	1.4364	3.5443	2.4131	2.8634	2.5282	4.7302	3.7036	4.2496	3.7805	5.0182	4.2419	3.8447	2.6154	2.6468	2.8101	5.6788	4.5705	4.9514	4.6817	6.1037	5.3415
C3	1.4364	2.3093		3.6437	1.4128	4.7191	1.4095	4.2994	2.4297	6.0057	2.4296	5.6859	2.8089	6.4161	2.1864	4.7668	2.1867	4.0002	3.4252	6.8765	3.4248	6.3708	3.9088	7.5092
C4	2.3093	1.4364	3.6437		4.7191	1.4128	4.2994	1.4095	6.0057	2.4297	5.6859	2.4296	6.4161	2.8089	4.7668	2.1864	4.0002	2.1867	6.8765	3.4252	6.3708	3.4248	7.5092	3.9088
C5	2.4131	3.5443	1.4128	4.7191		5.9376	2.4306	5.0550	1.3915	7.1432	2.7938	6.4355	2.4195	7.3615	1.1017	6.1056	3.4371	4.4675	2.1577	8.0841	3.8942	6.9383	3.4152	8.4257
C6	3.5443	2.4131	4.7191	1.4128	5.9376		5.0550	2.4306	7.1432	1.3915	6.4355	2.7938	7.3615	2.4195	6.1056	1.1017	4.4675	3.4371	8.0841	2.1577	6.9383	3.8942	8.4257	3.4152
C7	2.5282	2.8634	1.4095	4.2994	2.4306	5.0550		5.2599	2.7919	6.4322	1.3926	6.5946	2.4187	7.0994	3.4347	4.7855	1.1016	5.1735	3.8923	7.1459	2.1596	7.4059	3.4151	8.1976
C8	2.8634	2.5282	4.2994	1.4095	5.0550	2.4306	5.2599		6.4322	2.7919	6.5946	1.3926	7.0994	2.4187	4.7855	3.4347	5.1735	1.1016	7.1459	3.8923	7.4059	2.1596	8.1976	3.4151
C9	3.7036	4.7302	2.4297	6.0057	1.3915	7.1432	2.7919	6.4322		8.4064	2.4119	7.8173	1.3945	8.7068	2.1598	7.1787	3.8934	5.8584	1.1004	9.3007	3.4100	8.3297	2.1664	9.7811
C10	4.7302	3.7036	6.0057	2.4297	7.1432	1.3915	6.4322	2.7919	8.4064		7.8173	2.4119	8.7068	1.3945	7.1787	2.1598	5.8584	3.8934	9.3007	1.1004	8.3297	3.4100	9.7811	2.1664
C11	3.7805	4.2496	2.4296	5.6859	2.7938	6.4355	1.3926	6.5946	2.4119	7.8173		7.9491	1.3939	8.4894	3.8955	6.1061	2.1558	6.4103	3.4099	8.5057	1.1004	8.7213	2.1662	9.5881
C12	4.2496	3.7805	5.6859	2.4296	6.4355	2.7938	6.5946	1.3926	7.8173	2.4119	7.9491		8.4894	1.3939	6.1061	3.8955	6.4103	2.1558	8.5057	3.4099	8.7213	1.1004	9.5881	2.1662
C13	4.2419	5.0182	2.8089	6.4161	2.4195	7.3615	2.4187	7.0994	1.3945	8.7068	1.3939	8.4894		9.2107	3.4139	7.1853	3.4101	6.7033	2.1650	9.4927	2.1645	9.1330	1.1000	10.3072
C14	5.0182	4.2419	6.4161	2.8089	7.3615	2.4195	7.0994	2.4187	8.7068	1.3945	8.4894	1.3939	9.2107		7.1853	3.4139	6.7033	3.4101	9.4927	2.1650	9.1330	2.1645	10.3072	1.1000
H15	2.6154	3.8447	2.1864	4.7668	1.1017	6.1056	3.4347	4.7855	2.1598	7.1787	3.8955	6.1061	3.4139	7.1853		6.4598	4.3578	4.0025	2.4778	8.1918	4.9958	6.4486	4.3180	8.2005
H16	3.8447	2.6154	4.7668	2.1864	6.1056	1.1017	4.7855	3.4347	7.1787	2.1598	6.1061	3.8955	7.1853	3.4139	6.4598		4.0025	4.3578	8.1918	2.4778	6.4486	4.9958	8.2005	4.3180
H17	2.8101	2.6468	2.1867	4.0002	3.4371	4.4675	1.1016	5.1735	3.8934	5.8584	2.1558	6.4103	3.4101	6.7033	4.3578	4.0025		5.3188	4.9938	6.4488	2.4728	7.3286	4.3140	7.7823
H18	2.6468	2.8101	4.0002	2.1867	4.4675	3.4371	5.1735	1.1016	5.8584	3.8934	6.4103	2.1558	6.7033	3.4101	4.0025	4.3578	5.3188		6.4488	4.9938	7.3286	2.4728	7.7823	4.3140
H19	4.5705	5.6788	3.4252	6.8765	2.1577	8.0841	3.8923	7.1459	1.1004	9.3007	3.4099	8.5057	2.1650	9.4927	2.4778	8.1918	4.9938	6.4488		10.2353	4.3190	8.9109	2.4954	10.5443
H20	5.6788	4.5705	6.8765	3.4252	8.0841	2.1577	7.1459	3.8923	9.3007	1.1004	8.5057	3.4099	9.4927	2.1650	8.1918	2.4778	6.4488	4.9938	10.2353		8.9109	4.3190	10.5443	2.4954
H21	4.6817	4.9514	3.4248	6.3708	3.8942	6.9383	2.1596	7.4059	3.4100	8.3297	1.1004	8.7213	2.1645	9.1330	4.9958	6.4486	2.4728	7.3286	4.3190	8.9109		9.5580	2.4953	10.2216
H22	4.9514	4.6817	6.3708	3.4248	6.9383	3.8942	7.4059	2.1596	8.3297	3.4100	8.7213	1.1004	9.1330	2.1645	6.4486	4.9958	7.3286	2.4728	8.9109	4.3190	9.5580		10.2216	2.4953
H23	5.3415	6.1037	3.9088	7.5092	3.4152	8.4257	3.4151	8.1976	2.1664	9.7811	2.1662	9.5881	1.1000	10.3072	4.3180	8.2005	4.3140	7.7823	2.4954	10.5443	2.4953	10.2216		11.4043
H24	6.1037	5.3415	7.5092	3.9088	8.4257	3.4152	8.1976	3.4151	9.7811	2.1664	9.5881	2.1662	10.3072	1.1000	8.2005	4.3180	7.7823	4.3140	10.5443	2.4954	10.2216	2.4953	11.4043

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	119.745	N1	C3	C5	115.758
N1	C3	C7	125.336	N2	N1	C3	119.745
N2	C4	C6	115.758	N2	C4	C8	125.336
C3	C5	C9	120.091	C3	C5	H15	120.304
C3	C7	C11	120.233	C3	C7	H17	120.612
C4	C6	C10	120.091	C4	C6	H16	120.304
C4	C8	C12	120.233	C4	C8	H18	120.612
C5	C3	C7	118.906	C5	C9	C13	120.555
C5	C9	H19	119.508	C6	C4	C8	118.906
C6	C10	C14	120.555	C6	C10	H20	119.508
C7	C11	C13	120.455	C7	C11	H21	119.600
C8	C12	C14	120.455	C8	C12	H22	119.600
C9	C5	H15	119.605	C9	C13	C11	119.760
C9	C13	H23	120.107	C10	C6	H16	119.605
C10	C14	C12	119.760	C10	C14	H24	120.107
C11	C7	H17	119.156	C11	C13	H23	120.133
C12	C8	H18	119.156	C12	C14	H24	120.133
C13	C9	H19	119.937	C13	C11	H21	119.945
C14	C10	H20	119.937	C14	C12	H22	119.945

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: AM1

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: AM1

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)