CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-570.133374
Energy at 298.15K	-570.143969
HF Energy	-568.856884
Nuclear repulsion energy	739.448416

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3221	3082	0.00
2	A_g	3212	3073	0.00
3	A_g	3200	3062	0.00
4	A_g	3189	3051	0.00
5	A_g	3178	3041	0.00
6	A_g	1626	1556	0.00
7	A_g	1614	1545	0.00
8	A_g	1520	1454	0.00
9	A_g	1501	1436	0.00
10	A_g	1395	1335	0.00
11	A_g	1374	1315	0.00
12	A_g	1296	1240	0.00
13	A_g	1226	1173	0.00
14	A_g	1225	1173	0.00
15	A_g	1170	1119	0.00
16	A_g	1109	1061	0.00
17	A_g	1049	1004	0.00
18	A_g	1023	978	0.00
19	A_g	914	875	0.00
20	A_g	690	660	0.00
21	A_g	636	609	0.00
22	A_g	302	289	0.00
23	A_g	219	210	0.00
24	A_u	868	831	0.16
25	A_u	862	824	0.68
26	A_u	844	807	0.98
27	A_u	808	773	0.01
28	A_u	720	688	185.14
29	A_u	541	517	8.34
30	A_u	454	435	3.16
31	A_u	394	377	0.01
32	A_u	294	281	0.62
33	A_u	60	58	1.40
34	A_u	19	18	0.05
35	B_g	867	830	0.00
36	B_g	861	824	0.00
37	B_g	844	807	0.00
38	B_g	809	774	0.00
39	B_g	716	685	0.00
40	B_g	457	437	0.00
41	B_g	447	428	0.00
42	B_g	395	378	0.00
43	B_g	229	219	0.00
44	B_g	73	70	0.00
45	B_u	3221	3082	16.81
46	B_u	3211	3073	47.98
47	B_u	3200	3062	44.62
48	B_u	3189	3051	18.21
49	B_u	3178	3041	0.78
50	B_u	1627	1556	1.59
51	B_u	1613	1543	4.57
52	B_u	1525	1459	15.59
53	B_u	1495	1431	13.04
54	B_u	1392	1332	6.44
55	B_u	1365	1306	2.99
56	B_u	1252	1198	6.91
57	B_u	1225	1172	0.34
58	B_u	1205	1153	45.81
59	B_u	1113	1065	8.35
60	B_u	1048	1003	21.78
61	B_u	1025	980	1.59
62	B_u	826	791	0.35
63	B_u	642	614	0.27
64	B_u	552	529	2.84
65	B_u	530	507	15.83
66	B_u	84	80	1.81

Unscaled Zero Point Vibrational Energy (zpe) 40983.7 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 39213.2 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 MP2/6-31G

A	B	C
0.08893	0.00946	0.00855

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

Geometric Data calculated at MP2/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.006	0.655
N2	0.006	-0.655
C3	1.308	1.263
C4	-1.308	-1.263
C5	1.308	2.676
C6	-1.308	-2.676
C7	2.526	0.540
C8	-2.526	-0.540
C9	2.532	3.376
C10	-2.532	-3.376
C11	3.743	1.247
C12	-3.743	-1.247
C13	3.751	2.663
C14	-3.751	-2.663
H15	0.349	3.198
H16	-0.349	-3.198
H17	2.501	-0.550
H18	-2.501	0.550
H19	2.536	4.467
H20	-2.536	-4.467
H21	4.686	0.699
H22	-4.686	-0.699
H23	4.699	3.203
H24	-4.699	-3.203

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		1.3098	1.4476	2.3181	2.4106	3.5763	2.5343	2.7884	3.7210	4.7571	3.7953	4.1929	4.2602	5.0036	2.5677	3.8681	2.7810	2.4968	4.5817	5.7125	4.6927	4.8723	5.3509	6.0752
N2	1.3098		2.3181	1.4476	3.5763	2.4106	2.7884	2.5343	4.7571	3.7210	4.1929	3.7953	5.0036	4.2602	3.8681	2.5677	2.4968	2.7810	5.7125	4.5817	4.8723	4.6927	6.0752	5.3509
C3	1.4476	2.3181		3.6363	1.4128	4.7284	1.4170	4.2360	2.4420	6.0221	2.4354	5.6398	2.8162	6.4037	2.1588	4.7590	2.1704	3.8744	3.4310	6.8998	3.4258	6.3070	3.9071	7.4852
C4	2.3181	1.4476	3.6363		4.7284	1.4128	4.2360	1.4170	6.0221	2.4420	5.6398	2.4354	6.4037	2.8162	4.7590	2.1588	3.8744	2.1704	6.8998	3.4310	6.3070	3.4258	7.4852	3.9071
C5	2.4106	3.5763	1.4128	4.7284		5.9570	2.4595	5.0034	1.4103	7.1674	2.8239	6.3950	2.4436	7.3552	1.0910	6.1033	3.4394	4.3616	2.1715	8.1114	3.9149	6.8789	3.4325	8.4050
C6	3.5763	2.4106	4.7284	1.4128	5.9570		5.0034	2.4595	7.1674	1.4103	6.3950	2.8239	7.3552	2.4436	6.1033	1.0910	4.3616	3.4394	8.1114	2.1715	6.8789	3.9149	8.4050	3.4325
C7	2.5343	2.7884	1.4170	4.2360	2.4595	5.0034		5.1653	2.8369	6.3962	1.4077	6.5181	2.4519	7.0467	3.4356	4.7154	1.0895	5.0263	3.9276	7.1192	2.1667	7.3177	3.4376	8.1367
C8	2.7884	2.5343	4.2360	1.4170	5.0034	2.4595	5.1653		6.3962	2.8369	6.5181	1.4077	7.0467	2.4519	4.7154	3.4356	5.0263	1.0895	7.1192	3.9276	7.3177	2.1667	8.1367	3.4376
C9	3.7210	4.7571	2.4420	6.0221	1.4103	7.1674	2.8369	6.3962		8.4402	2.4500	7.7938	1.4127	8.7149	2.1895	7.1779	3.9262	5.7717	1.0907	9.3379	3.4368	8.2891	2.1747	9.7761
C10	4.7571	3.7210	6.0221	2.4420	7.1674	1.4103	6.3962	2.8369	8.4402		7.7938	2.4500	8.7149	1.4127	7.1779	2.1895	5.7717	3.9262	9.3379	1.0907	8.2891	3.4368	9.7761	2.1747
C11	3.7953	4.1929	2.4354	5.6398	2.8239	6.3950	1.4077	6.5181	2.4500	7.7938		7.8901	1.4165	8.4527	3.9144	6.0417	2.1842	6.2822	3.4392	8.4892	1.0910	8.6510	2.1773	9.5430
C12	4.1929	3.7953	5.6398	2.4354	6.3950	2.8239	6.5181	1.4077	7.7938	2.4500	7.8901		8.4527	1.4165	6.0417	3.9144	6.2822	2.1842	8.4892	3.4392	8.6510	1.0910	9.5430	2.1773
C13	4.2602	5.0036	2.8162	6.4037	2.4436	7.3552	2.4519	7.0467	1.4127	8.7149	1.4165	8.4527		9.2008	3.4434	7.1531	3.4477	6.5993	2.1752	9.5060	2.1756	9.0828	1.0910	10.2869
C14	5.0036	4.2602	6.4037	2.8162	7.3552	2.4436	7.0467	2.4519	8.7149	1.4127	8.4527	1.4165	9.2008		7.1531	3.4434	6.5993	3.4477	9.5060	2.1752	9.0828	2.1756	10.2869	1.0910
H15	2.5677	3.8681	2.1588	4.7590	1.0910	6.1033	3.4356	4.7154	2.1895	7.1779	3.9144	6.0417	3.4434	7.1531		6.4339	4.3211	3.8904	2.5278	8.1899	5.0054	6.3676	4.3499	8.1522
H16	3.8681	2.5677	4.7590	2.1588	6.1033	1.0910	4.7154	3.4356	7.1779	2.1895	6.0417	3.9144	7.1531	3.4434	6.4339		3.8904	4.3211	8.1899	2.5278	6.3676	5.0054	8.1522	4.3499
H17	2.7810	2.4968	2.1704	3.8744	3.4394	4.3616	1.0895	5.0263	3.9262	5.7717	2.1842	6.2822	3.4477	6.5993	4.3211	3.8904		5.1206	5.0169	6.3803	2.5174	7.1886	4.3492	7.6732
H18	2.4968	2.7810	3.8744	2.1704	4.3616	3.4394	5.0263	1.0895	5.7717	3.9262	6.2822	2.1842	6.5993	3.4477	3.8904	4.3211	5.1206		6.3803	5.0169	7.1886	2.5174	7.6732	4.3492
H19	4.5817	5.7125	3.4310	6.8998	2.1715	8.1114	3.9276	7.1192	1.0907	9.3379	3.4392	8.4892	2.1752	9.5060	2.5278	8.1899	5.0169	6.3803		10.2730	4.3387	8.8796	2.5061	10.5437
H20	5.7125	4.5817	6.8998	3.4310	8.1114	2.1715	7.1192	3.9276	9.3379	1.0907	8.4892	3.4392	9.5060	2.1752	8.1899	2.5278	6.3803	5.0169	10.2730		8.8796	4.3387	10.5437	2.5061
H21	4.6927	4.8723	3.4258	6.3070	3.9149	6.8789	2.1667	7.3177	3.4368	8.2891	1.0910	8.6510	2.1756	9.0828	5.0054	6.3676	2.5174	7.1886	4.3387	8.8796		9.4766	2.5037	10.1645
H22	4.8723	4.6927	6.3070	3.4258	6.8789	3.9149	7.3177	2.1667	8.2891	3.4368	8.6510	1.0910	9.0828	2.1756	6.3676	5.0054	7.1886	2.5174	8.8796	4.3387	9.4766		10.1645	2.5037
H23	5.3509	6.0752	3.9071	7.4852	3.4325	8.4050	3.4376	8.1367	2.1747	9.7761	2.1773	9.5430	1.0910	10.2869	4.3499	8.1522	4.3492	7.6732	2.5061	10.5437	2.5037	10.1645		11.3739
H24	6.0752	5.3509	7.4852	3.9071	8.4050	3.4325	8.1367	3.4376	9.7761	2.1747	9.5430	2.1773	10.2869	1.0910	8.1522	4.3499	7.6732	4.3492	10.5437	2.5061	10.1645	2.5037	11.3739

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.329	N1	C3	C5	114.855
N1	C3	C7	124.427	N2	N1	C3	114.329
N2	C4	C6	114.855	N2	C4	C8	124.427
C3	C5	C9	119.771	C3	C5	H15	118.573
C3	C7	C11	119.124	C3	C7	H17	119.398
C4	C6	C10	119.771	C4	C6	H16	118.573
C4	C8	C12	119.124	C4	C8	H18	119.398
C5	C3	C7	120.718	C5	C9	C13	119.910
C5	C9	H19	119.978	C6	C4	C8	120.718
C6	C10	C14	119.910	C6	C10	H20	119.978
C7	C11	C13	120.490	C7	C11	H21	119.708
C8	C12	C14	120.490	C8	C12	H22	119.708
C9	C5	H15	121.656	C9	C13	C11	119.987
C9	C13	H23	120.046	C10	C6	H16	121.656
C10	C14	C12	119.987	C10	C14	H24	120.046
C11	C7	H17	121.478	C11	C13	H23	119.967
C12	C8	H18	121.478	C12	C14	H24	119.967
C13	C9	H19	120.112	C13	C11	H21	119.802
C14	C10	H20	120.112	C14	C12	H22	119.802

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)