CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-571.192036
Energy at 298.15K
HF Energy	-569.212464
Nuclear repulsion energy	749.032156

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3248	3086	0.00
2	A_g	3234	3073	0.00
3	A_g	3225	3064	0.00
4	A_g	3216	3055	0.00
5	A_g	3205	3045	0.00
6	A_g	1641	1560	0.00
7	A_g	1632	1551	0.00
8	A_g	1510	1435	0.00
9	A_g	1492	1418	0.00
10	A_g	1467	1394	0.00
11	A_g	1435	1363	0.00
12	A_g	1331	1265	0.00
13	A_g	1215	1154	0.00
14	A_g	1179	1120	0.00
15	A_g	1173	1115	0.00
16	A_g	1094	1040	0.00
17	A_g	1041	989	0.00
18	A_g	1008	958	0.00
19	A_g	934	888	0.00
20	A_g	674	640	0.00
21	A_g	615	585	0.00
22	A_g	306	290	0.00
23	A_g	227	216	0.00
24	A_u	925	879	0.03
25	A_u	899	854	1.24
26	A_u	892	847	3.88
27	A_u	837	795	0.01
28	A_u	744	707	142.75
29	A_u	575	547	27.05
30	A_u	423	402	0.36
31	A_u	389	369	0.02
32	A_u	291	277	0.48
33	A_u	61	58	1.36
34	A_u	9i	8i	0.03
35	B_g	927	881	0.00
36	B_g	897	852	0.00
37	B_g	893	849	0.00
38	B_g	838	796	0.00
39	B_g	740	703	0.00
40	B_g	490	466	0.00
41	B_g	422	401	0.00
42	B_g	390	371	0.00
43	B_g	229	218	0.00
44	B_g	31	30	0.00
45	B_u	3248	3086	5.74
46	B_u	3234	3073	27.78
47	B_u	3225	3064	27.30
48	B_u	3216	3055	14.44
49	B_u	3205	3045	1.17
50	B_u	1642	1560	1.63
51	B_u	1629	1548	4.69
52	B_u	1516	1440	12.61
53	B_u	1480	1407	16.55
54	B_u	1461	1388	3.53
55	B_u	1328	1261	2.67
56	B_u	1267	1204	22.62
57	B_u	1179	1120	0.03
58	B_u	1175	1116	22.98
59	B_u	1099	1044	12.78
60	B_u	1041	989	14.60
61	B_u	1007	957	7.14
62	B_u	835	793	0.32
63	B_u	623	592	0.61
64	B_u	541	514	2.88
65	B_u	529	503	17.43
66	B_u	88	84	1.73

Unscaled Zero Point Vibrational Energy (zpe) 41274.4 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 39219.0 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 MP2/6-311G**

A	B	C
0.09068	0.00977	0.00882

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.014	0.635
N2	0.014	-0.635
C3	1.274	1.234
C4	-1.274	-1.234
C5	1.276	2.636
C6	-1.276	-2.636
C7	2.487	0.523
C8	-2.487	-0.523
C9	2.487	3.334
C10	-2.487	-3.334
C11	3.690	1.226
C12	-3.690	-1.226
C13	3.695	2.629
C14	-3.695	-2.629
H15	0.319	3.150
H16	-0.319	-3.150
H17	2.459	-0.561
H18	-2.459	0.561
H19	2.488	4.420
H20	-2.488	-4.420
H21	4.631	0.682
H22	-4.631	-0.682
H23	4.639	3.168
H24	-4.639	-3.168

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		1.2711	1.4207	2.2547	2.3809	3.5067	2.5032	2.7304	3.6790	4.6764	3.7509	4.1204	4.2112	4.9202	2.5365	3.7976	2.7477	2.4465	4.5367	5.6282	4.6449	4.8009	5.2973	5.9876
N2	1.2711		2.2547	1.4207	3.5067	2.3809	2.7304	2.5032	4.6764	3.6790	4.1204	3.7509	4.9202	4.2112	3.7976	2.5365	2.4465	2.7477	5.6282	4.5367	4.8009	4.6449	5.9876	5.2973
C3	1.4207	2.2547		3.5480	1.4019	4.6354	1.4058	4.1511	2.4245	5.9171	2.4159	5.5405	2.7941	6.2946	2.1403	4.6649	2.1513	3.7939	3.4090	6.7914	3.4015	6.2080	3.8805	7.3716
C4	2.2547	1.4207	3.5480		4.6354	1.4019	4.1511	1.4058	5.9171	2.4245	5.5405	2.4159	6.2946	2.7941	4.6649	2.1403	3.7939	2.1513	6.7914	3.4090	6.2080	3.4015	7.3716	3.8805
C5	2.3809	3.5067	1.4019	4.6354		5.8580	2.4353	4.9134	1.3968	7.0571	2.7952	6.2916	2.4187	7.2418	1.0861	6.0022	3.4090	4.2737	2.1561	7.9975	3.8818	6.7754	3.4039	8.2871
C6	3.5067	2.3809	4.6354	1.4019	5.8580		4.9134	2.4353	7.0571	1.3968	6.2916	2.7952	7.2418	2.4187	6.0022	1.0861	4.2737	3.4090	7.9975	2.1561	6.7754	3.8818	8.2871	3.4039
C7	2.5032	2.7304	1.4058	4.1511	2.4353	4.9134		5.0820	2.8110	6.2935	1.3938	6.4195	2.4284	6.9391	3.4055	4.6221	1.0842	4.9463	3.8971	7.0126	2.1499	7.2185	3.4098	8.0244
C8	2.7304	2.5032	4.1511	1.4058	4.9134	2.4353	5.0820		6.2935	2.8110	6.4195	1.3938	6.9391	2.4284	4.6221	3.4055	4.9463	1.0842	7.0126	3.8971	7.2185	2.1499	8.0244	3.4098
C9	3.6790	4.6764	2.4245	5.9171	1.3968	7.0571	2.8110	6.2935		8.3182	2.4271	7.6776	1.3990	8.5892	2.1749	7.0649	3.8950	5.6704	1.0861	9.2123	3.4099	8.1722	2.1584	9.6458
C10	4.6764	3.6790	5.9171	2.4245	7.0571	1.3968	6.2935	2.8110	8.3182		7.6776	2.4271	8.5892	1.3990	7.0649	2.1749	5.6704	3.8950	9.2123	1.0861	8.1722	3.4099	9.6458	2.1584
C11	3.7509	4.1204	2.4159	5.5405	2.7952	6.2916	1.3938	6.4195	2.4271	7.6776		7.7768	1.4031	8.3310	3.8809	5.9351	2.1698	6.1854	3.4127	8.3692	1.0865	8.5367	2.1610	9.4167
C12	4.1204	3.7509	5.5405	2.4159	6.2916	2.7952	6.4195	1.3938	7.6776	2.4271	7.7768		8.3310	1.4031	5.9351	3.8809	6.1854	2.1698	8.3692	3.4127	8.5367	1.0865	9.4167	2.1610
C13	4.2112	4.9202	2.7941	6.2946	2.4187	7.2418	2.4284	6.9391	1.3990	8.5892	1.4031	8.3310		9.0703	3.4156	7.0368	3.4212	6.4929	2.1598	9.3766	2.1601	8.9602	1.0864	10.1518
C14	4.9202	4.2112	6.2946	2.7941	7.2418	2.4187	6.9391	2.4284	8.5892	1.3990	8.3310	1.4031	9.0703		7.0368	3.4156	6.4929	3.4212	9.3766	2.1598	8.9602	2.1601	10.1518	1.0864
H15	2.5365	3.7976	2.1403	4.6649	1.0861	6.0022	3.4055	4.6221	2.1749	7.0649	3.8809	5.9351	3.4156	7.0368		6.3321	4.2837	3.7980	2.5128	8.0736	4.9674	6.2601	4.3192	8.0310
H16	3.7976	2.5365	4.6649	2.1403	6.0022	1.0861	4.6221	3.4055	7.0649	2.1749	5.9351	3.8809	7.0368	3.4156	6.3321		3.7980	4.2837	8.0736	2.5128	6.2601	4.9674	8.0310	4.3192
H17	2.7477	2.4465	2.1513	3.7939	3.4090	4.2737	1.0842	4.9463	3.8950	5.6704	2.1698	6.1854	3.4212	6.4929	4.2837	3.7980		5.0453	4.9811	6.2743	2.5019	7.0911	4.3189	7.5617
H18	2.4465	2.7477	3.7939	2.1513	4.2737	3.4090	4.9463	1.0842	5.6704	3.8950	6.1854	2.1698	6.4929	3.4212	3.7980	4.2837	5.0453		6.2743	4.9811	7.0911	2.5019	7.5617	4.3189
H19	4.5367	5.6282	3.4090	6.7914	2.1561	7.9975	3.8971	7.0126	1.0861	9.2123	3.4127	8.3692	2.1598	9.3766	2.5128	8.0736	4.9811	6.2743		10.1440	4.3085	8.7580	2.4889	10.4096
H20	5.6282	4.5367	6.7914	3.4090	7.9975	2.1561	7.0126	3.8971	9.2123	1.0861	8.3692	3.4127	9.3766	2.1598	8.0736	2.5128	6.2743	4.9811	10.1440		8.7580	4.3085	10.4096	2.4889
H21	4.6449	4.8009	3.4015	6.2080	3.8818	6.7754	2.1499	7.2185	3.4099	8.1722	1.0865	8.5367	2.1601	8.9602	4.9674	6.2601	2.5019	7.0911	4.3085	8.7580		9.3612	2.4857	10.0370
H22	4.8009	4.6449	6.2080	3.4015	6.7754	3.8818	7.2185	2.1499	8.1722	3.4099	8.5367	1.0865	8.9602	2.1601	6.2601	4.9674	7.0911	2.5019	8.7580	4.3085	9.3612		10.0370	2.4857
H23	5.2973	5.9876	3.8805	7.3716	3.4039	8.2871	3.4098	8.0244	2.1584	9.6458	2.1610	9.4167	1.0864	10.1518	4.3192	8.0310	4.3189	7.5617	2.4889	10.4096	2.4857	10.0370		11.2343
H24	5.9876	5.2973	7.3716	3.8805	8.2871	3.4039	8.0244	3.4098	9.6458	2.1584	9.4167	2.1610	10.1518	1.0864	8.0310	4.3192	7.5617	4.3189	10.4096	2.4889	10.0370	2.4857	11.2343

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.665	N1	C3	C5	115.029
N1	C3	C7	124.663	N2	N1	C3	113.665
N2	C4	C6	115.029	N2	C4	C8	124.663
C3	C5	C9	120.059	C3	C5	H15	118.129
C3	C7	C11	119.295	C3	C7	H17	118.968
C4	C6	C10	120.059	C4	C6	H16	118.129
C4	C8	C12	119.295	C4	C8	H18	118.968
C5	C3	C7	120.308	C5	C9	C13	119.793
C5	C9	H19	120.019	C6	C4	C8	120.308
C6	C10	C14	119.793	C6	C10	H20	120.019
C7	C11	C13	120.512	C7	C11	H21	119.658
C8	C12	C14	120.512	C8	C12	H22	119.658
C9	C5	H15	121.812	C9	C13	C11	120.032
C9	C13	H23	120.035	C10	C6	H16	121.812
C10	C14	C12	120.032	C10	C14	H24	120.035
C11	C7	H17	121.737	C11	C13	H23	119.933
C12	C8	H18	121.737	C12	C14	H24	119.933
C13	C9	H19	120.188	C13	C11	H21	119.830
C14	C10	H20	120.188	C14	C12	H22	119.830

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

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

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: MP2/6-311G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)