CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-571.456321
Energy at 298.15K
HF Energy	-569.213210
Nuclear repulsion energy	749.768700

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 MP2=FULL/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3254	3086	0.00
2	A_g	3240	3073	0.00
3	A_g	3231	3065	0.00
4	A_g	3221	3056	0.00
5	A_g	3211	3046	0.00
6	A_g	1646	1561	0.00
7	A_g	1637	1553	0.00
8	A_g	1512	1434	0.00
9	A_g	1495	1418	0.00
10	A_g	1472	1396	0.00
11	A_g	1440	1366	0.00
12	A_g	1332	1264	0.00
13	A_g	1218	1155	0.00
14	A_g	1179	1119	0.00
15	A_g	1175	1115	0.00
16	A_g	1096	1039	0.00
17	A_g	1043	990	0.00
18	A_g	1011	959	0.00
19	A_g	937	888	0.00
20	A_g	675	641	0.00
21	A_g	617	585	0.00
22	A_g	306	291	0.00
23	A_g	228	217	0.00
24	A_u	932	884	0.04
25	A_u	904	858	1.59
26	A_u	897	851	3.79
27	A_u	841	797	0.01
28	A_u	748	710	140.90
29	A_u	582	552	28.73
30	A_u	436	414	0.45
31	A_u	391	371	0.02
32	A_u	293	278	0.49
33	A_u	61	58	1.35
34	A_u	8i	7i	0.03
35	B_g	934	886	0.00
36	B_g	902	856	0.00
37	B_g	898	852	0.00
38	B_g	842	799	0.00
39	B_g	743	705	0.00
40	B_g	501	475	0.00
41	B_g	432	409	0.00
42	B_g	392	372	0.00
43	B_g	231	219	0.00
44	B_g	38	36	0.00
45	B_u	3254	3087	5.69
46	B_u	3240	3073	27.46
47	B_u	3231	3065	26.58
48	B_u	3221	3056	14.08
49	B_u	3211	3046	1.09
50	B_u	1647	1562	1.62
51	B_u	1633	1549	4.74
52	B_u	1518	1440	12.67
53	B_u	1483	1406	17.06
54	B_u	1466	1391	3.12
55	B_u	1328	1260	2.54
56	B_u	1271	1206	23.45
57	B_u	1180	1119	0.03
58	B_u	1176	1115	22.71
59	B_u	1101	1044	13.11
60	B_u	1043	989	14.83
61	B_u	1009	957	7.22
62	B_u	837	794	0.30
63	B_u	624	592	0.61
64	B_u	542	514	3.01
65	B_u	530	503	17.25
66	B_u	89	84	1.75

Unscaled Zero Point Vibrational Energy (zpe) 41397.9 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 39270.0 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 MP2=FULL/6-311G**

A	B	C
0.09086	0.00979	0.00883

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.015	0.635
N2	0.015	-0.635
C3	1.271	1.235
C4	-1.271	-1.235
C5	1.273	2.636
C6	-1.273	-2.636
C7	2.482	0.525
C8	-2.482	-0.525
C9	2.482	3.333
C10	-2.482	-3.333
C11	3.685	1.227
C12	-3.685	-1.227
C13	3.690	2.629
C14	-3.690	-2.629
H15	0.317	3.150
H16	-0.317	-3.150
H17	2.454	-0.558
H18	-2.454	0.558
H19	2.483	4.419
H20	-2.483	-4.419
H21	4.625	0.683
H22	-4.625	-0.683
H23	4.633	3.167
H24	-4.633	-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		1.2698	1.4189	2.2529	2.3797	3.5044	2.4993	2.7266	3.6761	4.6723	3.7464	4.1153	4.2070	4.9151	2.5370	3.7968	2.7419	2.4407	4.5341	5.6241	4.6394	4.7946	5.2927	5.9819
N2	1.2698		2.2529	1.4189	3.5044	2.3797	2.7266	2.4993	4.6723	3.6761	4.1153	3.7464	4.9151	4.2070	3.7968	2.5370	2.4407	2.7419	5.6241	4.5341	4.7946	4.6394	5.9819	5.2927
C3	1.4189	2.2529		3.5448	1.4005	4.6324	1.4042	4.1455	2.4221	5.9123	2.4137	5.5337	2.7915	6.2882	2.1391	4.6639	2.1488	3.7861	3.4063	6.7869	3.3988	6.1998	3.8774	7.3646
C4	2.2529	1.4189	3.5448		4.6324	1.4005	4.1455	1.4042	5.9123	2.4221	5.5337	2.4137	6.2882	2.7915	4.6639	2.1391	3.7861	2.1488	6.7869	3.4063	6.1998	3.3988	7.3646	3.8774
C5	2.3797	3.5044	1.4005	4.6324		5.8546	2.4325	4.9087	1.3955	7.0519	2.7927	6.2852	2.4165	7.2353	1.0857	6.0004	3.4055	4.2673	2.1547	7.9924	3.8788	6.7675	3.4013	8.2800
C6	3.5044	2.3797	4.6324	1.4005	5.8546		4.9087	2.4325	7.0519	1.3955	6.2852	2.7927	7.2353	2.4165	6.0004	1.0857	4.2673	3.4055	7.9924	2.1547	6.7675	3.8788	8.2800	3.4013
C7	2.4993	2.7266	1.4042	4.1455	2.4325	4.9087		5.0743	2.8077	6.2873	1.3923	6.4110	2.4257	6.9312	3.4027	4.6197	1.0838	4.9365	3.8934	7.0070	2.1481	7.2087	3.4068	8.0161
C8	2.7266	2.4993	4.1455	1.4042	4.9087	2.4325	5.0743		6.2873	2.8077	6.4110	1.3923	6.9312	2.4257	4.6197	3.4027	4.9365	1.0838	7.0070	3.8934	7.2087	2.1481	8.0161	3.4068
C9	3.6761	4.6723	2.4221	5.9123	1.3955	7.0519	2.8077	6.2873		8.3113	2.4247	7.6697	1.3976	8.5811	2.1731	7.0613	3.8912	5.6627	1.0857	9.2056	3.4073	8.1630	2.1568	9.6372
C10	4.6723	3.6761	5.9123	2.4221	7.0519	1.3955	6.2873	2.8077	8.3113		7.6697	2.4247	8.5811	1.3976	7.0613	2.1731	5.6627	3.8912	9.2056	1.0857	8.1630	3.4073	9.6372	2.1568
C11	3.7464	4.1153	2.4137	5.5337	2.7927	6.2852	1.3923	6.4110	2.4247	7.6697		7.7672	1.4017	8.3217	3.8779	5.9306	2.1684	6.1751	3.4098	8.3618	1.0861	8.5259	2.1594	9.4069
C12	4.1153	3.7464	5.5337	2.4137	6.2852	2.7927	6.4110	1.3923	7.6697	2.4247	7.7672		8.3217	1.4017	5.9306	3.8779	6.1751	2.1684	8.3618	3.4098	8.5259	1.0861	9.4069	2.1594
C13	4.2070	4.9151	2.7915	6.2882	2.4165	7.2353	2.4257	6.9312	1.3976	8.5811	1.4017	8.3217		9.0610	3.4128	7.0320	3.4183	6.4834	2.1581	9.3689	2.1587	8.9497	1.0859	10.1420
C14	4.9151	4.2070	6.2882	2.7915	7.2353	2.4165	6.9312	2.4257	8.5811	1.3976	8.3217	1.4017	9.0610		7.0320	3.4128	6.4834	3.4183	9.3689	2.1581	8.9497	2.1587	10.1420	1.0859
H15	2.5370	3.7968	2.1391	4.6639	1.0857	6.0004	3.4027	4.6197	2.1731	7.0613	3.8779	5.9306	3.4128	7.0320		6.3317	4.2801	3.7941	2.5107	8.0700	4.9640	6.2538	4.3159	8.0254
H16	3.7968	2.5370	4.6639	2.1391	6.0004	1.0857	4.6197	3.4027	7.0613	2.1731	5.9306	3.8779	7.0320	3.4128	6.3317		3.7941	4.2801	8.0700	2.5107	6.2538	4.9640	8.0254	4.3159
H17	2.7419	2.4407	2.1488	3.7861	3.4055	4.2673	1.0838	4.9365	3.8912	5.6627	2.1684	6.1751	3.4183	6.4834	4.2801	3.7941		5.0337	4.9769	6.2676	2.5003	7.0798	4.3159	7.5519
H18	2.4407	2.7419	3.7861	2.1488	4.2673	3.4055	4.9365	1.0838	5.6627	3.8912	6.1751	2.1684	6.4834	3.4183	3.7941	4.2801	5.0337		6.2676	4.9769	7.0798	2.5003	7.5519	4.3159
H19	4.5341	5.6241	3.4063	6.7869	2.1547	7.9924	3.8934	7.0070	1.0857	9.2056	3.4098	8.3618	2.1581	9.3689	2.5107	8.0700	4.9769	6.2676		10.1373	4.3055	8.7494	2.4869	10.4013
H20	5.6241	4.5341	6.7869	3.4063	7.9924	2.1547	7.0070	3.8934	9.2056	1.0857	8.3618	3.4098	9.3689	2.1581	8.0700	2.5107	6.2676	4.9769	10.1373		8.7494	4.3055	10.4013	2.4869
H21	4.6394	4.7946	3.3988	6.1998	3.8788	6.7675	2.1481	7.2087	3.4073	8.1630	1.0861	8.5259	2.1587	8.9497	4.9640	6.2538	2.5003	7.0798	4.3055	8.7494		9.3494	2.4842	10.0261
H22	4.7946	4.6394	6.1998	3.3988	6.7675	3.8788	7.2087	2.1481	8.1630	3.4073	8.5259	1.0861	8.9497	2.1587	6.2538	4.9640	7.0798	2.5003	8.7494	4.3055	9.3494		10.0261	2.4842
H23	5.2927	5.9819	3.8774	7.3646	3.4013	8.2800	3.4068	8.0161	2.1568	9.6372	2.1594	9.4069	1.0859	10.1420	4.3159	8.0254	4.3159	7.5519	2.4869	10.4013	2.4842	10.0261		11.2240
H24	5.9819	5.2927	7.3646	3.8774	8.2800	3.4013	8.0161	3.4068	9.6372	2.1568	9.4069	2.1594	10.1420	1.0859	8.0254	4.3159	7.5519	4.3159	10.4013	2.4869	10.0261	2.4842	11.2240

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.724	N1	C3	C5	115.136
N1	C3	C7	124.572	N2	N1	C3	113.724
N2	C4	C6	115.136	N2	C4	C8	124.572
C3	C5	C9	120.051	C3	C5	H15	118.167
C3	C7	C11	119.332	C3	C7	H17	118.902
C4	C6	C10	120.051	C4	C6	H16	118.167
C4	C8	C12	119.332	C4	C8	H18	118.902
C5	C3	C7	120.293	C5	C9	C13	119.802
C5	C9	H19	120.024	C6	C4	C8	120.293
C6	C10	C14	119.802	C6	C10	H20	120.024
C7	C11	C13	120.492	C7	C11	H21	119.653
C8	C12	C14	120.492	C8	C12	H22	119.653
C9	C5	H15	121.782	C9	C13	C11	120.030
C9	C13	H23	120.036	C10	C6	H16	121.782
C10	C14	C12	120.030	C10	C14	H24	120.036
C11	C7	H17	121.766	C11	C13	H23	119.934
C12	C8	H18	121.766	C12	C14	H24	119.934
C13	C9	H19	120.174	C13	C11	H21	119.854
C14	C10	H20	120.174	C14	C12	H22	119.854

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP2=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: MP2=FULL/6-311G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)