CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-570.974972
Energy at 298.15K	-570.985994
HF Energy	-569.096322
Nuclear repulsion energy	749.953217

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3278	3077	0.00
2	A_g	3261	3061	0.00
3	A_g	3252	3052	0.00
4	A_g	3242	3043	0.00
5	A_g	3231	3033	0.00
6	A_g	1710	1605	0.00
7	A_g	1701	1597	0.00
8	A_g	1649	1548	0.00
9	A_g	1563	1467	0.00
10	A_g	1532	1438	0.00
11	A_g	1377	1292	0.00
12	A_g	1341	1259	0.00
13	A_g	1247	1170	0.00
14	A_g	1216	1141	0.00
15	A_g	1210	1135	0.00
16	A_g	1130	1060	0.00
17	A_g	1072	1006	0.00
18	A_g	1036	973	0.00
19	A_g	957	898	0.00
20	A_g	694	651	0.00
21	A_g	636	597	0.00
22	A_g	311	292	0.00
23	A_g	231	216	0.00
24	A_u	930	873	0.01
25	A_u	916	860	1.95
26	A_u	899	844	3.56
27	A_u	852	800	0.00
28	A_u	760	713	147.60
29	A_u	603	566	16.64
30	A_u	513	482	2.89
31	A_u	406	381	0.03
32	A_u	307	288	0.55
33	A_u	64	60	1.19
34	A_u	18	17	0.02
35	B_g	931	873	0.00
36	B_g	914	858	0.00
37	B_g	898	843	0.00
38	B_g	853	801	0.00
39	B_g	752	705	0.00
40	B_g	546	512	0.00
41	B_g	470	441	0.00
42	B_g	407	382	0.00
43	B_g	243	228	0.00
44	B_g	71	66	0.00
45	B_u	3278	3077	4.56
46	B_u	3261	3061	26.88
47	B_u	3252	3052	40.40
48	B_u	3242	3043	19.33
49	B_u	3231	3033	0.90
50	B_u	1707	1602	0.79
51	B_u	1692	1588	5.43
52	B_u	1571	1474	20.88
53	B_u	1530	1436	15.21
54	B_u	1371	1287	2.68
55	B_u	1337	1255	7.17
56	B_u	1288	1209	16.28
57	B_u	1217	1142	14.61
58	B_u	1208	1134	12.39
59	B_u	1133	1064	9.44
60	B_u	1073	1007	11.91
61	B_u	1035	971	4.94
62	B_u	852	800	0.12
63	B_u	642	603	0.46
64	B_u	555	521	2.83
65	B_u	540	506	17.83
66	B_u	88	83	1.62

Unscaled Zero Point Vibrational Energy (zpe) 42164.4 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 39575.5 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 MP3/6-31G*

A	B	C
0.09121	0.00976	0.00882

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.011	0.627
N2	0.011	-0.627
C3	1.285	1.232
C4	-1.285	-1.232
C5	1.285	2.628
C6	-1.285	-2.628
C7	2.493	0.521
C8	-2.493	-0.521
C9	2.494	3.324
C10	-2.494	-3.324
C11	3.692	1.222
C12	-3.692	-1.222
C13	3.698	2.622
C14	-3.698	-2.622
H15	0.332	3.148
H16	-0.332	-3.148
H17	2.472	-0.563
H18	-2.472	0.563
H19	2.494	4.410
H20	-2.494	-4.410
H21	4.633	0.679
H22	-4.633	-0.679
H23	4.642	3.160
H24	-4.642	-3.160

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		1.2540	1.4306	2.2536	2.3841	3.4950	2.5063	2.7339	3.6810	4.6661	3.7512	4.1193	4.2117	4.9139	2.5439	3.7880	2.7540	2.4616	4.5375	5.6156	4.6447	4.8026	5.2978	5.9818
N2	1.2540		2.2536	1.4306	3.4950	2.3841	2.7339	2.5063	4.6661	3.6810	4.1193	3.7512	4.9139	4.2117	3.7880	2.5439	2.4616	2.7540	5.6156	4.5375	4.8026	4.6447	5.9818	5.2978
C3	1.4306	2.2536		3.5607	1.3954	4.6373	1.4020	4.1645	2.4159	5.9194	2.4075	5.5496	2.7845	6.2995	2.1393	4.6687	2.1528	3.8161	3.4000	6.7910	3.3937	6.2188	3.8709	7.3768
C4	2.2536	1.4306	3.5607		4.6373	1.3954	4.1645	1.4020	5.9194	2.4159	5.5496	2.4075	6.2995	2.7845	4.6687	2.1393	3.8161	2.1528	6.7910	3.4000	6.2188	3.3937	7.3768	3.8709
C5	2.3841	3.4950	1.3954	4.6373		5.8502	2.4289	4.9175	1.3951	7.0500	2.7877	6.2925	2.4129	7.2380	1.0858	5.9973	3.4049	4.2868	2.1537	7.9882	3.8742	6.7789	3.3987	8.2839
C6	3.4950	2.3841	4.6373	1.3954	5.8502		4.9175	2.4289	7.0500	1.3951	6.2925	2.7877	7.2380	2.4129	5.9973	1.0858	4.2868	3.4049	7.9882	2.1537	6.7789	3.8742	8.2839	3.3987
C7	2.5063	2.7339	1.4020	4.1645	2.4289	4.9175		5.0930	2.8035	6.2965	1.3897	6.4259	2.4226	6.9425	3.4018	4.6294	1.0841	4.9651	3.8897	7.0127	2.1462	7.2260	3.4037	8.0278
C8	2.7339	2.5063	4.1645	1.4020	4.9175	2.4289	5.0930		6.2965	2.8035	6.4259	1.3897	6.9425	2.4226	4.6294	3.4018	4.9651	1.0841	7.0127	3.8897	7.2260	2.1462	8.0278	3.4037
C9	3.6810	4.6661	2.4159	5.9194	1.3951	7.0500	2.8035	6.2965		8.3110	2.4195	7.6770	1.3935	8.5844	2.1695	7.0614	3.8874	5.6817	1.0862	9.2030	3.4022	8.1739	2.1540	9.6415
C10	4.6661	3.6810	5.9194	2.4159	7.0500	1.3951	6.2965	2.8035	8.3110		7.6770	2.4195	8.5844	1.3935	7.0614	2.1695	5.6817	3.8874	9.2030	1.0862	8.1739	3.4022	9.6415	2.1540
C11	3.7512	4.1193	2.4075	5.5496	2.7877	6.2925	1.3897	6.4259	2.4195	7.6770		7.7787	1.4000	8.3302	3.8732	5.9402	2.1627	6.1996	3.4058	8.3662	1.0865	8.5396	2.1580	9.4159
C12	4.1193	3.7512	5.5496	2.4075	6.2925	2.7877	6.4259	1.3897	7.6770	2.4195	7.7787		8.3302	1.4000	5.9402	3.8732	6.1996	2.1627	8.3662	3.4058	8.5396	1.0865	9.4159	2.1580
C13	4.2117	4.9139	2.7845	6.2995	2.4129	7.2380	2.4226	6.9425	1.3935	8.5844	1.4000	8.3302		9.0662	3.4069	7.0374	3.4132	6.5043	2.1555	9.3696	2.1569	8.9609	1.0864	10.1479
C14	4.9139	4.2117	6.2995	2.7845	7.2380	2.4129	6.9425	2.4226	8.5844	1.3935	8.3302	1.4000	9.0662		7.0374	3.4069	6.5043	3.4132	9.3696	2.1555	8.9609	2.1569	10.1479	1.0864
H15	2.5439	3.7880	2.1393	4.6687	1.0858	5.9973	3.4018	4.6294	2.1695	7.0614	3.8732	5.9402	3.4069	7.0374		6.3300	4.2841	3.8130	2.5040	8.0686	4.9597	6.2679	4.3101	8.0324
H16	3.7880	2.5439	4.6687	2.1393	5.9973	1.0858	4.6294	3.4018	7.0614	2.1695	5.9402	3.8732	7.0374	3.4069	6.3300		3.8130	4.2841	8.0686	2.5040	6.2679	4.9597	8.0324	4.3101
H17	2.7540	2.4616	2.1528	3.8161	3.4049	4.2868	1.0841	4.9651	3.8874	5.6817	2.1627	6.1996	3.4132	6.5043	4.2841	3.8130		5.0710	4.9736	6.2816	2.4924	7.1061	4.3095	7.5729
H18	2.4616	2.7540	3.8161	2.1528	4.2868	3.4049	4.9651	1.0841	5.6817	3.8874	6.1996	2.1627	6.5043	3.4132	3.8130	4.2841	5.0710		6.2816	4.9736	7.1061	2.4924	7.5729	4.3095
H19	4.5375	5.6156	3.4000	6.7910	2.1537	7.9882	3.8897	7.0127	1.0862	9.2030	3.4058	8.3662	2.1555	9.3696	2.5040	8.0686	4.9736	6.2816		10.1329	4.3013	8.7572	2.4850	10.4031
H20	5.6156	4.5375	6.7910	3.4000	7.9882	2.1537	7.0127	3.8897	9.2030	1.0862	8.3662	3.4058	9.3696	2.1555	8.0686	2.5040	6.2816	4.9736	10.1329		8.7572	4.3013	10.4031	2.4850
H21	4.6447	4.8026	3.3937	6.2188	3.8742	6.7789	2.1462	7.2260	3.4022	8.1739	1.0865	8.5396	2.1569	8.9609	4.9597	6.2679	2.4924	7.1061	4.3013	8.7572		9.3650	2.4816	10.0377
H22	4.8026	4.6447	6.2188	3.3937	6.7789	3.8742	7.2260	2.1462	8.1739	3.4022	8.5396	1.0865	8.9609	2.1569	6.2679	4.9597	7.1061	2.4924	8.7572	4.3013	9.3650		10.0377	2.4816
H23	5.2978	5.9818	3.8709	7.3768	3.3987	8.2839	3.4037	8.0278	2.1540	9.6415	2.1580	9.4159	1.0864	10.1479	4.3101	8.0324	4.3095	7.5729	2.4850	10.4031	2.4816	10.0377		11.2305
H24	5.9818	5.2978	7.3768	3.8709	8.2839	3.3987	8.0278	3.4037	9.6415	2.1540	9.4159	2.1580	10.1479	1.0864	8.0324	4.3101	7.5729	4.3095	10.4031	2.4850	10.0377	2.4816	11.2305

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.006	N1	C3	C5	115.040
N1	C3	C7	124.446	N2	N1	C3	114.006
N2	C4	C6	115.040	N2	C4	C8	124.446
C3	C5	C9	119.938	C3	C5	H15	118.600
C3	C7	C11	119.160	C3	C7	H17	119.426
C4	C6	C10	119.938	C4	C6	H16	118.600
C4	C8	C12	119.160	C4	C8	H18	119.426
C5	C3	C7	120.514	C5	C9	C13	119.823
C5	C9	H19	119.939	C6	C4	C8	120.514
C6	C10	C14	119.823	C6	C10	H20	119.939
C7	C11	C13	120.548	C7	C11	H21	119.652
C8	C12	C14	120.548	C8	C12	H22	119.652
C9	C5	H15	121.462	C9	C13	C11	120.018
C9	C13	H23	120.077	C10	C6	H16	121.462
C10	C14	C12	120.018	C10	C14	H24	120.077
C11	C7	H17	121.414	C11	C13	H23	119.905
C12	C8	H18	121.414	C12	C14	H24	119.905
C13	C9	H19	120.238	C13	C11	H21	119.801
C14	C10	H20	120.238	C14	C12	H22	119.801

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)