CCCBDB calculation results Page

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

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-571.090196
Energy at 298.15K
HF Energy	-569.131853
Nuclear repulsion energy	749.338313

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 MP3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3316	3086	7.02
2	A'	3316	3085	0.00
3	A'	3301	3072	0.00
4	A'	3301	3072	32.53
5	A'	3292	3063	0.80
6	A'	3292	3063	33.96
7	A'	3281	3053	0.05
8	A'	3281	3053	15.68
9	A'	3272	3044	0.01
10	A'	3272	3044	0.98
11	A'	1705	1587	0.00
12	A'	1700	1582	0.73
13	A'	1693	1576	0.00
14	A'	1685	1568	3.55
15	A'	1646	1532	0.00
16	A'	1568	1459	13.12
17	A'	1560	1451	0.00
18	A'	1529	1422	0.00
19	A'	1526	1420	9.33
20	A'	1378	1282	0.00
21	A'	1372	1277	2.03
22	A'	1346	1253	0.00
23	A'	1341	1248	8.98
24	A'	1285	1196	13.82
25	A'	1242	1155	0.00
26	A'	1211	1127	12.47
27	A'	1209	1125	0.00
28	A'	1202	1118	0.00
29	A'	1200	1117	10.04
30	A'	1127	1048	9.22
31	A'	1124	1045	0.00
32	A'	1067	993	13.59
33	A'	1066	992	0.00
34	A'	1031	959	0.00
35	A'	1030	958	3.58
36	A'	953	886	0.00
37	A'	849	790	0.09
38	A'	691	643	0.00
39	A'	639	594	0.50
40	A'	632	588	0.00
41	A'	553	514	2.31
42	A'	536	499	17.59
43	A'	310	289	0.00
44	A'	229	213	0.00
45	A'	88	81	1.75
46	A"	930	865	0.17
47	A"	929	864	0.00
48	A"	917	853	1.03
49	A"	916	852	0.00
50	A"	887	825	0.00
51	A"	886	824	0.84
52	A"	841	783	0.00
53	A"	840	782	0.35
54	A"	739	688	192.60
55	A"	738	686	0.00
56	A"	536	499	15.82
57	A"	445	414	0.00
58	A"	380	354	0.03
59	A"	378	352	0.00
60	A"	355	331	0.42
61	A"	309	288	0.00
62	A"	246	229	0.22
63	A"	216	201	0.00
64	A"	56	52	1.48
65	A"	32i	29i	0.02
66	A"	123i	114i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41815.4 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 38909.2 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 MP3/6-31+G**

A	B	C
0.09114	0.00973	0.00880

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.000	0.626
N2	-0.000	-0.626
C3	-1.306	1.215
C4	1.306	-1.215
C5	-1.325	2.611
C6	1.325	-2.611
C7	-2.505	0.485
C8	2.505	-0.485
C9	-2.546	3.291
C10	2.546	-3.291
C11	-3.716	1.171
C12	3.716	-1.171
C13	-3.741	2.572
C14	3.741	-2.572
H15	-0.385	3.145
H16	0.385	-3.145
H17	-2.473	-0.593
H18	2.473	0.593
H19	-2.561	4.372
H20	2.561	-4.372
H21	-4.644	0.617
H22	4.644	-0.617
H23	-4.688	3.094
H24	4.688	-3.094

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		1.2522	1.4321	2.2567	2.3870	3.4983	2.5086	2.7400	3.6858	4.6720	3.7554	4.1274	4.2174	4.9222	2.5478	3.7903	2.7575	2.4734	4.5376	5.6159	4.6437	4.8071	5.2979	5.9847
N2	1.2522		2.2567	1.4321	3.4983	2.3871	2.7400	2.5086	4.6720	3.6858	4.1274	3.7554	4.9222	4.2174	3.7903	2.5478	2.4734	2.7575	5.6159	4.5376	4.8071	4.6437	5.9847	5.2979
C3	1.4321	2.2567		3.5663	1.3969	4.6433	1.4036	4.1721	2.4189	5.9276	2.4105	5.5591	2.7887	6.3097	2.1380	4.6757	2.1522	3.8295	3.3977	6.7940	3.3913	6.2246	3.8695	7.3815
C4	2.2567	1.4321	3.5663		4.6433	1.3969	4.1721	1.4036	5.9276	2.4189	5.5591	2.4105	6.3097	2.7887	4.6757	2.1380	3.8295	2.1522	6.7940	3.3977	6.2247	3.3913	7.3815	3.8695
C5	2.3870	3.4983	1.3969	4.6433		5.8569	2.4314	4.9251	1.3971	7.0589	2.7908	6.3022	2.4164	7.2487	1.0806	6.0048	3.4040	4.3014	2.1508	7.9918	3.8717	6.7859	3.3970	8.2893
C6	3.4983	2.3871	4.6433	1.3969	5.8569		4.9251	2.4314	7.0589	1.3971	6.3023	2.7908	7.2487	2.4164	6.0048	1.0806	4.3014	3.4040	7.9918	2.1508	6.7860	3.8717	8.2893	3.3970
C7	2.5086	2.7400	1.4036	4.1721	2.4314	4.9251		5.1023	2.8066	6.3062	1.3918	6.4370	2.4262	6.9542	3.4006	4.6397	1.0788	4.9790	3.8872	7.0178	2.1431	7.2327	3.4021	8.0339
C8	2.7400	2.5086	4.1721	1.4036	4.9251	2.4314	5.1023		6.3062	2.8066	6.4370	1.3918	6.9542	2.4262	4.6397	3.4006	4.9790	1.0788	7.0178	3.8872	7.2327	2.1431	8.0338	3.4021
C9	3.6858	4.6720	2.4189	5.9276	1.3971	7.0589	2.8066	6.3062		8.3221	2.4217	7.6889	1.3951	8.5972	2.1654	7.0720	3.8853	5.6983	1.0806	9.2089	3.3993	8.1830	2.1510	9.6489
C10	4.6720	3.6858	5.9276	2.4189	7.0589	1.3971	6.3062	2.8066	8.3221		7.6889	2.4217	8.5973	1.3951	7.0720	2.1654	5.6983	3.8853	9.2089	1.0806	8.1830	3.3993	9.6490	2.1510
C11	3.7554	4.1274	2.4105	5.5591	2.7908	6.3023	1.3918	6.4370	2.4217	7.6889		7.7916	1.4016	8.3439	3.8711	5.9534	2.1578	6.2158	3.4028	8.3737	1.0809	8.5483	2.1550	9.4240
C12	4.1274	3.7554	5.5591	2.4105	6.3022	2.7908	6.4370	1.3918	7.6889	2.4217	7.7916		8.3439	1.4016	5.9534	3.8711	6.2158	2.1578	8.3737	3.4028	8.5483	1.0809	9.4240	2.1550
C13	4.2174	4.9222	2.7887	6.3097	2.4164	7.2487	2.4262	6.9542	1.3951	8.5973	1.4016	8.3439		9.0808	3.4044	7.0508	3.4102	6.5221	2.1521	9.3777	2.1538	8.9710	1.0808	10.1569
C14	4.9222	4.2174	6.3097	2.7887	7.2487	2.4164	6.9542	2.4262	8.5972	1.3951	8.3439	1.4016	9.0808		7.0508	3.4044	6.5222	3.4102	9.3777	2.1521	8.9710	2.1538	10.1569	1.0808
H15	2.5478	3.7903	2.1380	4.6757	1.0806	6.0048	3.4006	4.6397	2.1654	7.0720	3.8711	5.9534	3.4044	7.0508		6.3362	4.2813	3.8316	2.4978	8.0733	4.9520	6.2800	4.3027	8.0412
H16	3.7903	2.5478	4.6757	2.1380	6.0048	1.0806	4.6397	3.4006	7.0720	2.1654	5.9534	3.8711	7.0508	3.4044	6.3362		3.8316	4.2813	8.0733	2.4978	6.2801	4.9520	8.0412	4.3027
H17	2.7575	2.4734	2.1522	3.8295	3.4040	4.3014	1.0788	4.9790	3.8853	5.6983	2.1578	6.2158	3.4102	6.5222	4.2813	3.8316		5.0867	4.9659	6.2945	2.4849	7.1169	4.3014	7.5852
H18	2.4734	2.7575	3.8295	2.1522	4.3014	3.4040	4.9790	1.0788	5.6983	3.8853	6.2158	2.1578	6.5221	3.4102	3.8316	4.2813	5.0867		6.2945	4.9659	7.1169	2.4849	7.5852	4.3014
H19	4.5376	5.6159	3.3977	6.7940	2.1508	7.9918	3.8872	7.0178	1.0806	9.2089	3.4028	8.3737	2.1521	9.3777	2.4978	8.0733	4.9659	6.2945		10.1334	4.2941	8.7631	2.4811	10.4061
H20	5.6159	4.5376	6.7940	3.3977	7.9918	2.1508	7.0178	3.8872	9.2089	1.0806	8.3737	3.4028	9.3777	2.1521	8.0733	2.4978	6.2945	4.9659	10.1334		8.7631	4.2941	10.4062	2.4811
H21	4.6437	4.8071	3.3913	6.2247	3.8717	6.7860	2.1431	7.2327	3.3993	8.1830	1.0809	8.5483	2.1538	8.9710	4.9520	6.2801	2.4849	7.1169	4.2941	8.7631		9.3688	2.4780	10.0423
H22	4.8071	4.6437	6.2246	3.3913	6.7859	3.8717	7.2327	2.1431	8.1830	3.3993	8.5483	1.0809	8.9710	2.1538	6.2800	4.9520	7.1169	2.4849	8.7631	4.2941	9.3688		10.0423	2.4780
H23	5.2979	5.9847	3.8695	7.3815	3.3970	8.2893	3.4021	8.0338	2.1510	9.6490	2.1550	9.4240	1.0808	10.1569	4.3027	8.0412	4.3014	7.5852	2.4811	10.4062	2.4780	10.0423		11.2339
H24	5.9847	5.2979	7.3815	3.8695	8.2893	3.3970	8.0339	3.4021	9.6489	2.1510	9.4240	2.1550	10.1569	1.0808	8.0412	4.3027	7.5852	4.3014	10.4061	2.4811	10.0423	2.4780	11.2339

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.266	N1	C3	C5	115.080
N1	C3	C7	124.416	N2	N1	C3	114.267
N2	C4	C6	115.081	N2	C4	C8	124.415
C3	C5	C9	119.938	C3	C5	H15	118.751
C3	C7	C11	119.156	C3	C7	H17	119.650
C4	C6	C10	119.938	C4	C6	H16	118.751
C4	C8	C12	119.156	C4	C8	H18	119.650
C5	C3	C7	120.504	C5	C9	C13	119.854
C5	C9	H19	119.926	C6	C4	C8	120.504
C6	C10	C14	119.854	C6	C10	H20	119.926
C7	C11	C13	120.578	C7	C11	H21	119.622
C8	C12	C14	120.578	C8	C12	H22	119.622
C9	C5	H15	121.311	C9	C13	C11	119.971
C9	C13	H23	120.103	C10	C6	H16	121.311
C10	C14	C12	119.971	C10	C14	H24	120.103
C11	C7	H17	121.194	C11	C13	H23	119.927
C12	C8	H18	121.194	C12	C14	H24	119.927
C13	C9	H19	120.221	C13	C11	H21	119.800
C14	C10	H20	120.221	C14	C12	H22	119.800

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)