CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/cc-pVDZ

	hartrees
Energy at 0K	-572.204856
Energy at 298.15K	-572.216280
HF Energy	-571.566119
Nuclear repulsion energy	747.996328

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 B2PLYP=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3248	3113	0.00
2	A_g	3233	3099	0.00
3	A_g	3223	3090	0.00
4	A_g	3213	3080	0.00
5	A_g	3202	3069	0.00
6	A_g	1655	1586	0.00
7	A_g	1645	1577	0.00
8	A_g	1537	1474	0.00
9	A_g	1506	1443	0.00
10	A_g	1478	1416	0.00
11	A_g	1400	1342	0.00
12	A_g	1331	1276	0.00
13	A_g	1212	1162	0.00
14	A_g	1173	1125	0.00
15	A_g	1166	1118	0.00
16	A_g	1092	1047	0.00
17	A_g	1044	1001	0.00
18	A_g	1015	973	0.00
19	A_g	939	900	0.00
20	A_g	679	651	0.00
21	A_g	621	596	0.00
22	A_g	306	293	0.00
23	A_g	225	216	0.00
24	A_u	1005	964	0.29
25	A_u	994	953	0.01
26	A_u	958	918	5.89
27	A_u	867	831	0.02
28	A_u	797	764	55.80
29	A_u	700	671	54.93
30	A_u	558	534	9.58
31	A_u	417	400	0.01
32	A_u	308	295	0.52
33	A_u	64	61	1.17
34	A_u	22	21	0.03
35	B_g	1006	964	0.00
36	B_g	994	953	0.00
37	B_g	954	915	0.00
38	B_g	868	832	0.00
39	B_g	780	748	0.00
40	B_g	692	663	0.00
41	B_g	491	470	0.00
42	B_g	420	402	0.00
43	B_g	254	243	0.00
44	B_g	99	95	0.00
45	B_u	3248	3113	7.26
46	B_u	3233	3099	31.13
47	B_u	3223	3090	36.23
48	B_u	3213	3080	18.19
49	B_u	3202	3069	2.01
50	B_u	1654	1586	1.77
51	B_u	1640	1571	4.88
52	B_u	1519	1456	10.76
53	B_u	1485	1423	14.18
54	B_u	1396	1338	8.21
55	B_u	1326	1271	2.86
56	B_u	1264	1211	23.77
57	B_u	1173	1125	0.10
58	B_u	1168	1119	26.89
59	B_u	1097	1052	15.15
60	B_u	1043	999	13.10
61	B_u	1014	972	4.08
62	B_u	838	803	0.27
63	B_u	628	602	0.63
64	B_u	544	521	4.66
65	B_u	529	507	24.08
66	B_u	89	85	1.75

Unscaled Zero Point Vibrational Energy (zpe) 41958.0 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 40216.7 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 B2PLYP=FULL/cc-pVDZ

A	B	C
0.09066	0.00972	0.00878

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

Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.010	0.631
N2	0.010	-0.631
C3	1.277	1.236
C4	-1.277	-1.236
C5	1.282	2.639
C6	-1.282	-2.639
C7	2.493	0.528
C8	-2.493	-0.528
C9	2.493	3.338
C10	-2.493	-3.338
C11	3.698	1.230
C12	-3.698	-1.230
C13	3.703	2.634
C14	-3.703	-2.634
H15	0.322	3.158
H16	-0.322	-3.158
H17	2.464	-0.561
H18	-2.464	0.561
H19	2.493	4.430
H20	-2.493	-4.430
H21	4.643	0.683
H22	-4.643	-0.683
H23	4.651	3.176
H24	-4.651	-3.176

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		1.2630	1.4223	2.2569	2.3879	3.5094	2.5056	2.7403	3.6869	4.6822	3.7558	4.1306	4.2186	4.9293	2.5482	3.8021	2.7471	2.4552	4.5490	5.6373	4.6533	4.8156	5.3100	6.0023
N2	1.2630		2.2569	1.4223	3.5094	2.3879	2.7403	2.5056	4.6822	3.6869	4.1306	3.7558	4.9293	4.2186	3.8021	2.5482	2.4552	2.7471	5.6373	4.5490	4.8156	4.6533	6.0023	5.3100
C3	1.4223	2.2569		3.5549	1.4030	4.6444	1.4077	4.1625	2.4283	5.9279	2.4207	5.5524	2.7996	6.3070	2.1457	4.6761	2.1545	3.8018	3.4169	6.8057	3.4110	6.2233	3.8913	7.3894
C4	2.2569	1.4223	3.5549		4.6444	1.4030	4.1625	1.4077	5.9279	2.4283	5.5524	2.4207	6.3070	2.7996	4.6761	2.1457	3.8018	2.1545	6.8057	3.4169	6.2233	3.4110	7.3894	3.8913
C5	2.3879	3.5094	1.4030	4.6444		5.8686	2.4344	4.9278	1.3982	7.0699	2.7969	6.3062	2.4206	7.2566	1.0911	6.0151	3.4121	4.2842	2.1614	8.0139	3.8887	6.7929	3.4110	8.3074
C6	3.5094	2.3879	4.6444	1.4030	5.8686		4.9278	2.4344	7.0699	1.3982	6.3062	2.7969	7.2566	2.4206	6.0151	1.0911	4.2842	3.4121	8.0139	2.1614	6.7929	3.8887	8.3074	3.4110
C7	2.5056	2.7403	1.4077	4.1625	2.4344	4.9278		5.0970	2.8104	6.3095	1.3941	6.4355	2.4290	6.9560	3.4106	4.6378	1.0894	4.9578	3.9018	7.0313	2.1552	7.2381	3.4156	8.0467
C8	2.7403	2.5056	4.1625	1.4077	4.9278	2.4344	5.0970		6.3095	2.8104	6.4355	1.3941	6.9560	2.4290	4.6378	3.4106	4.9578	1.0894	7.0313	3.9018	7.2381	2.1552	8.0467	3.4156
C9	3.6869	4.6822	2.4283	5.9279	1.3982	7.0699	2.8104	6.3095		8.3329	2.4282	7.6937	1.3994	8.6056	2.1787	7.0798	3.8996	5.6823	1.0914	9.2305	3.4161	8.1911	2.1635	9.6677
C10	4.6822	3.6869	5.9279	2.4283	7.0699	1.3982	6.3095	2.8104	8.3329		7.6937	2.4282	8.6056	1.3994	7.0798	2.1787	5.6823	3.8996	9.2305	1.0914	8.1911	3.4161	9.6677	2.1635
C11	3.7558	4.1306	2.4207	5.5524	2.7969	6.3062	1.3941	6.4355	2.4282	7.6937		7.7936	1.4044	8.3483	3.8876	5.9505	2.1746	6.1982	3.4190	8.3878	1.0918	8.5571	2.1668	9.4394
C12	4.1306	3.7558	5.5524	2.4207	6.3062	2.7969	6.4355	1.3941	7.6937	2.4282	7.7936		8.3483	1.4044	5.9505	3.8876	6.1982	2.1746	8.3878	3.4190	8.5571	1.0918	9.4394	2.1668
C13	4.2186	4.9293	2.7996	6.3070	2.4206	7.2566	2.4290	6.9560	1.3994	8.6056	1.4044	8.3483		9.0881	3.4210	7.0530	3.4270	6.5061	2.1647	9.3960	2.1658	8.9806	1.0917	10.1751
C14	4.9293	4.2186	6.3070	2.7996	7.2566	2.4206	6.9560	2.4290	8.6056	1.3994	8.3483	1.4044	9.0881		7.0530	3.4210	6.5061	3.4270	9.3960	2.1647	8.9806	2.1658	10.1751	1.0917
H15	2.5482	3.8021	2.1457	4.6761	1.0911	6.0151	3.4106	4.6378	2.1787	7.0798	3.8876	5.9505	3.4210	7.0530		6.3485	4.2922	3.8087	2.5162	8.0929	4.9794	6.2772	4.3287	8.0524
H16	3.8021	2.5482	4.6761	2.1457	6.0151	1.0911	4.6378	3.4106	7.0798	2.1787	5.9505	3.8876	7.0530	3.4210	6.3485		3.8087	4.2922	8.0929	2.5162	6.2772	4.9794	8.0524	4.3287
H17	2.7471	2.4552	2.1545	3.8018	3.4121	4.2842	1.0894	4.9578	3.8996	5.6823	2.1746	6.1982	3.4270	6.5061	4.2922	3.8087		5.0551	4.9910	6.2882	2.5089	7.1083	4.3296	7.5801
H18	2.4552	2.7471	3.8018	2.1545	4.2842	3.4121	4.9578	1.0894	5.6823	3.8996	6.1982	2.1746	6.5061	3.4270	3.8087	4.2922	5.0551		6.2882	4.9910	7.1083	2.5089	7.5801	4.3296
H19	4.5490	5.6373	3.4169	6.8057	2.1614	8.0139	3.9018	7.0313	1.0914	9.2305	3.4190	8.3878	2.1647	9.3960	2.5162	8.0929	4.9910	6.2882		10.1660	4.3193	8.7786	2.4952	10.4343
H20	5.6373	4.5490	6.8057	3.4169	8.0139	2.1614	7.0313	3.9018	9.2305	1.0914	8.3878	3.4190	9.3960	2.1647	8.0929	2.5162	6.2882	4.9910	10.1660		8.7786	4.3193	10.4343	2.4952
H21	4.6533	4.8156	3.4110	6.2233	3.8887	6.7929	2.1552	7.2381	3.4161	8.1911	1.0918	8.5571	2.1658	8.9806	4.9794	6.2772	2.5089	7.1083	4.3193	8.7786		9.3857	2.4926	10.0628
H22	4.8156	4.6533	6.2233	3.4110	6.7929	3.8887	7.2381	2.1552	8.1911	3.4161	8.5571	1.0918	8.9806	2.1658	6.2772	4.9794	7.1083	2.5089	8.7786	4.3193	9.3857		10.0628	2.4926
H23	5.3100	6.0023	3.8913	7.3894	3.4110	8.3074	3.4156	8.0467	2.1635	9.6677	2.1668	9.4394	1.0917	10.1751	4.3287	8.0524	4.3296	7.5801	2.4952	10.4343	2.4926	10.0628		11.2629
H24	6.0023	5.3100	7.3894	3.8913	8.3074	3.4110	8.0467	3.4156	9.6677	2.1635	9.4394	2.1668	10.1751	1.0917	8.0524	4.3287	7.5801	4.3296	10.4343	2.4952	10.0628	2.4926	11.2629

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.250	N1	C3	C5	115.382
N1	C3	C7	124.598	N2	N1	C3	114.250
N2	C4	C6	115.382	N2	C4	C8	124.598
C3	C5	C9	120.189	C3	C5	H15	118.163
C3	C7	C11	119.536	C3	C7	H17	118.711
C4	C6	C10	120.189	C4	C6	H16	118.163
C4	C8	C12	119.536	C4	C8	H18	118.711
C5	C3	C7	120.020	C5	C9	C13	119.817
C5	C9	H19	119.983	C6	C4	C8	120.020
C6	C10	C14	119.817	C6	C10	H20	119.983
C7	C11	C13	120.439	C7	C11	H21	119.723
C8	C12	C14	120.439	C8	C12	H22	119.723
C9	C5	H15	121.648	C9	C13	C11	119.999
C9	C13	H23	120.058	C10	C6	H16	121.648
C10	C14	C12	119.999	C10	C14	H24	120.058
C11	C7	H17	121.753	C11	C13	H23	119.943
C12	C8	H18	121.753	C12	C14	H24	119.943
C13	C9	H19	120.200	C13	C11	H21	119.838
C14	C10	H20	120.200	C14	C12	H22	119.838

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B2PLYP=FULL/cc-pVDZ

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: B2PLYP=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)