CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-571.326088
Energy at 298.15K	-571.337347
HF Energy	-569.146122
Nuclear repulsion energy	751.394415

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3266	3085	0.00
2	A_g	3256	3076	0.00
3	A_g	3247	3067	0.00
4	A_g	3239	3059	0.00
5	A_g	3229	3049	0.00
6	A_g	1639	1548	0.00
7	A_g	1628	1538	0.00
8	A_g	1509	1425	0.00
9	A_g	1491	1408	0.00
10	A_g	1478	1396	0.00
11	A_g	1430	1350	0.00
12	A_g	1330	1256	0.00
13	A_g	1217	1150	0.00
14	A_g	1186	1120	0.00
15	A_g	1174	1109	0.00
16	A_g	1097	1036	0.00
17	A_g	1044	986	0.00
18	A_g	1010	954	0.00
19	A_g	930	879	0.00
20	A_g	670	633	0.00
21	A_g	610	576	0.00
22	A_g	304	287	0.00
23	A_g	226	214	0.00
24	A_u	981	926	0.99
25	A_u	965	911	0.00
26	A_u	943	890	6.86
27	A_u	870	821	0.03
28	A_u	795	751	74.70
29	A_u	692	654	41.51
30	A_u	552	522	7.75
31	A_u	411	388	0.02
32	A_u	305	288	0.62
33	A_u	63	59	1.20
34	A_u	18	17	0.03
35	B_g	980	926	0.00
36	B_g	965	911	0.00
37	B_g	939	886	0.00
38	B_g	870	822	0.00
39	B_g	779	736	0.00
40	B_g	679	641	0.00
41	B_g	483	456	0.00
42	B_g	413	390	0.00
43	B_g	249	235	0.00
44	B_g	83	78	0.00
45	B_u	3267	3085	5.90
46	B_u	3256	3076	17.53
47	B_u	3247	3067	13.03
48	B_u	3239	3059	8.90
49	B_u	3229	3049	1.04
50	B_u	1639	1548	2.38
51	B_u	1626	1536	5.72
52	B_u	1516	1432	11.75
53	B_u	1481	1399	18.59
54	B_u	1472	1391	2.29
55	B_u	1325	1251	2.11
56	B_u	1272	1201	26.74
57	B_u	1186	1120	0.13
58	B_u	1178	1113	28.09
59	B_u	1101	1040	11.50
60	B_u	1044	986	12.43
61	B_u	1009	953	6.91
62	B_u	836	789	0.47
63	B_u	618	584	0.69
64	B_u	535	506	3.89
65	B_u	525	496	17.68
66	B_u	86	81	1.77

Unscaled Zero Point Vibrational Energy (zpe) 41962.8 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 39633.9 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(2df,p)

A	B	C
0.09118	0.00984	0.00888

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

Geometric Data calculated at MP2/6-31G(2df,p)

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	1.230
C4	-1.271	-1.230
C5	1.272	2.627
C6	-1.272	-2.627
C7	2.478	0.519
C8	-2.478	-0.519
C9	2.478	3.323
C10	-2.478	-3.323
C11	3.677	1.221
C12	-3.677	-1.221
C13	3.682	2.619
C14	-3.682	-2.619
H15	0.316	3.139
H16	-0.316	-3.139
H17	2.449	-0.563
H18	-2.449	0.563
H19	2.481	4.407
H20	-2.481	-4.407
H21	4.617	0.680
H22	-4.617	-0.680
H23	4.624	3.156
H24	-4.624	-3.156

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		1.2713	1.4165	2.2490	2.3716	3.4968	2.4958	2.7205	3.6657	4.6621	3.7384	4.1058	4.1957	4.9032	2.5250	3.7862	2.7397	2.4350	4.5221	5.6126	4.6319	4.7859	5.2794	5.9680
N2	1.2713		2.2490	1.4165	3.4968	2.3716	2.7205	2.4958	4.6621	3.6657	4.1058	3.7384	4.9032	4.1957	3.7862	2.5250	2.4350	2.7397	5.6126	4.5221	4.7859	4.6319	5.9680	5.2794
C3	1.4165	2.2490		3.5373	1.3972	4.6204	1.4012	4.1370	2.4159	5.8978	2.4067	5.5217	2.7829	6.2729	2.1336	4.6483	2.1454	3.7789	3.3989	6.7710	3.3911	6.1893	3.8669	7.3475
C4	2.2490	1.4165	3.5373		4.6204	1.3972	4.1370	1.4012	5.8978	2.4159	5.5217	2.4067	6.2729	2.7829	4.6483	2.1336	3.7789	2.1454	6.7710	3.3989	6.1893	3.3911	7.3475	3.8669
C5	2.3716	3.4968	1.3972	4.6204		5.8385	2.4287	4.8957	1.3921	7.0335	2.7864	6.2694	2.4100	7.2161	1.0838	5.9809	3.4002	4.2555	2.1508	7.9725	3.8705	6.7538	3.3932	8.2590
C6	3.4968	2.3716	4.6204	1.3972	5.8385		4.8957	2.4287	7.0335	1.3921	6.2694	2.7864	7.2161	2.4100	5.9809	1.0838	4.2555	3.4002	7.9725	2.1508	6.7538	3.8705	8.2590	3.3932
C7	2.4958	2.7205	1.4012	4.1370	2.4287	4.8957		5.0640	2.8033	6.2712	1.3891	6.3967	2.4205	6.9137	3.3961	4.6033	1.0824	4.9272	3.8871	6.9897	2.1445	7.1954	3.3994	7.9967
C8	2.7205	2.4958	4.1370	1.4012	4.8957	2.4287	5.0640		6.2712	2.8033	6.3967	1.3891	6.9137	2.4205	4.6033	3.3961	4.9272	1.0824	6.9897	3.8871	7.1954	2.1445	7.9967	3.3994
C9	3.6657	4.6621	2.4159	5.8978	1.3921	7.0335	2.8033	6.2712		8.2902	2.4200	7.6507	1.3943	8.5590	2.1696	7.0398	3.8854	5.6475	1.0837	9.1833	3.4000	8.1459	2.1522	9.6132
C10	4.6621	3.6657	5.8978	2.4159	7.0335	1.3921	6.2712	2.8033	8.2902		7.6507	2.4200	8.5590	1.3943	7.0398	2.1696	5.6475	3.8854	9.1833	1.0837	8.1459	3.4000	9.6132	2.1522
C11	3.7384	4.1058	2.4067	5.5217	2.7864	6.2694	1.3891	6.3967	2.4200	7.6507		7.7492	1.3987	8.3009	3.8697	5.9121	2.1654	6.1614	3.4031	8.3419	1.0842	8.5089	2.1544	9.3843
C12	4.1058	3.7384	5.5217	2.4067	6.2694	2.7864	6.3967	1.3891	7.6507	2.4200	7.7492		8.3009	1.3987	5.9121	3.8697	6.1614	2.1654	8.3419	3.4031	8.5089	1.0842	9.3843	2.1544
C13	4.1957	4.9032	2.7829	6.2729	2.4100	7.2161	2.4205	6.9137	1.3943	8.5590	1.3987	8.3009		9.0373	3.4055	7.0101	3.4125	6.4667	2.1533	9.3457	2.1533	8.9304	1.0840	10.1165
C14	4.9032	4.1957	6.2729	2.7829	7.2161	2.4100	6.9137	2.4205	8.5590	1.3943	8.3009	1.3987	9.0373		7.0101	3.4055	6.4667	3.4125	9.3457	2.1533	8.9304	2.1533	10.1165	1.0840
H15	2.5250	3.7862	2.1336	4.6483	1.0838	5.9809	3.3961	4.6033	2.1696	7.0398	3.8697	5.9121	3.4055	7.0101		6.3091	4.2716	3.7792	2.5084	8.0469	4.9538	6.2380	4.3075	8.0018
H16	3.7862	2.5250	4.6483	2.1336	5.9809	1.0838	4.6033	3.3961	7.0398	2.1696	5.9121	3.8697	7.0101	3.4055	6.3091		3.7792	4.2716	8.0469	2.5084	6.2380	4.9538	8.0018	4.3075
H17	2.7397	2.4350	2.1454	3.7789	3.4002	4.2555	1.0824	4.9272	3.8854	5.6475	2.1654	6.1614	3.4125	6.4667	4.2716	3.7792		5.0253	4.9691	6.2512	2.4984	7.0665	4.3080	7.5332
H18	2.4350	2.7397	3.7789	2.1454	4.2555	3.4002	4.9272	1.0824	5.6475	3.8854	6.1614	2.1654	6.4667	3.4125	3.7792	4.2716	5.0253		6.2512	4.9691	7.0665	2.4984	7.5332	4.3080
H19	4.5221	5.6126	3.3989	6.7710	2.1508	7.9725	3.8871	6.9897	1.0837	9.1833	3.4031	8.3419	2.1533	9.3457	2.5084	8.0469	4.9691	6.2512		10.1136	4.2957	8.7316	2.4812	10.3763
H20	5.6126	4.5221	6.7710	3.3989	7.9725	2.1508	6.9897	3.8871	9.1833	1.0837	8.3419	3.4031	9.3457	2.1533	8.0469	2.5084	6.2512	4.9691	10.1136		8.7316	4.2957	10.3763	2.4812
H21	4.6319	4.7859	3.3911	6.1893	3.8705	6.7538	2.1445	7.1954	3.4000	8.1459	1.0842	8.5089	2.1533	8.9304	4.9538	6.2380	2.4984	7.0665	4.2957	8.7316		9.3329	2.4766	10.0050
H22	4.7859	4.6319	6.1893	3.3911	6.7538	3.8705	7.1954	2.1445	8.1459	3.4000	8.5089	1.0842	8.9304	2.1533	6.2380	4.9538	7.0665	2.4984	8.7316	4.2957	9.3329		10.0050	2.4766
H23	5.2794	5.9680	3.8669	7.3475	3.3932	8.2590	3.3994	7.9967	2.1522	9.6132	2.1544	9.3843	1.0840	10.1165	4.3075	8.0018	4.3080	7.5332	2.4812	10.3763	2.4766	10.0050		11.1965
H24	5.9680	5.2794	7.3475	3.8669	8.2590	3.3932	7.9967	3.3994	9.6132	2.1522	9.3843	2.1544	10.1165	1.0840	8.0018	4.3075	7.5332	4.3080	10.3763	2.4812	10.0050	2.4766	11.1965

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.479	N1	C3	C5	114.890
N1	C3	C7	124.685	N2	N1	C3	113.479
N2	C4	C6	114.890	N2	C4	C8	124.685
C3	C5	C9	120.023	C3	C5	H15	118.079
C3	C7	C11	119.195	C3	C7	H17	118.935
C4	C6	C10	120.023	C4	C6	H16	118.079
C4	C8	C12	119.195	C4	C8	H18	118.935
C5	C3	C7	120.426	C5	C9	C13	119.741
C5	C9	H19	120.101	C6	C4	C8	120.426
C6	C10	C14	119.741	C6	C10	H20	120.101
C7	C11	C13	120.514	C7	C11	H21	119.734
C8	C12	C14	120.514	C8	C12	H22	119.734
C9	C5	H15	121.899	C9	C13	C11	120.102
C9	C13	H23	120.027	C10	C6	H16	121.899
C10	C14	C12	120.102	C10	C14	H24	120.027
C11	C7	H17	121.871	C11	C13	H23	119.871
C12	C8	H18	121.871	C12	C14	H24	119.871
C13	C9	H19	120.158	C13	C11	H21	119.753
C14	C10	H20	120.158	C14	C12	H22	119.753

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)