CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/3-21G*

	hartrees
Energy at 0K	-568.788502
Energy at 298.15K	-568.800158
HF Energy	-568.348022
Nuclear repulsion energy	746.263092

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3257	3257	0.00
2	A_g	3242	3242	0.00
3	A_g	3230	3230	0.00
4	A_g	3219	3219	0.00
5	A_g	3208	3208	0.00
6	A_g	1624	1624	0.00
7	A_g	1611	1611	0.00
8	A_g	1536	1536	0.00
9	A_g	1516	1516	0.00
10	A_g	1395	1395	0.00
11	A_g	1335	1335	0.00
12	A_g	1289	1289	0.00
13	A_g	1235	1235	0.00
14	A_g	1232	1232	0.00
15	A_g	1145	1145	0.00
16	A_g	1112	1112	0.00
17	A_g	1057	1057	0.00
18	A_g	1031	1031	0.00
19	A_g	917	917	0.00
20	A_g	703	703	0.00
21	A_g	654	654	0.00
22	A_g	303	303	0.00
23	A_g	222	222	0.00
24	A_u	1035	1035	4.18
25	A_u	1015	1015	0.30
26	A_u	981	981	14.06
27	A_u	886	886	0.00
28	A_u	820	820	68.22
29	A_u	729	729	105.49
30	A_u	569	569	16.53
31	A_u	434	434	0.00
32	A_u	314	314	0.61
33	A_u	65	65	1.47
34	A_u	37	37	0.06
35	B_g	1035	1035	0.00
36	B_g	1015	1015	0.00
37	B_g	976	976	0.00
38	B_g	887	887	0.00
39	B_g	801	801	0.00
40	B_g	726	726	0.00
41	B_g	507	507	0.00
42	B_g	437	437	0.00
43	B_g	273	273	0.00
44	B_g	130	130	0.00
45	B_u	3257	3257	7.05
46	B_u	3241	3241	22.60
47	B_u	3230	3230	34.80
48	B_u	3219	3219	16.56
49	B_u	3208	3208	0.91
50	B_u	1623	1623	0.89
51	B_u	1609	1609	7.54
52	B_u	1539	1539	26.81
53	B_u	1511	1511	14.96
54	B_u	1384	1384	5.52
55	B_u	1331	1331	6.96
56	B_u	1248	1248	0.08
57	B_u	1235	1235	0.09
58	B_u	1193	1193	51.25
59	B_u	1116	1116	12.77
60	B_u	1055	1055	18.56
61	B_u	1034	1034	0.29
62	B_u	830	830	0.19
63	B_u	659	659	0.28
64	B_u	562	562	6.70
65	B_u	528	528	23.08
66	B_u	84	84	1.74

Unscaled Zero Point Vibrational Energy (zpe) 42220.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 42220.6 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/3-21G*

A	B	C
0.09075	0.00963	0.00871

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

Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.021	0.650
N2	0.021	-0.650
C3	1.276	1.269
C4	-1.276	-1.269
C5	1.280	2.669
C6	-1.280	-2.669
C7	2.490	0.563
C8	-2.490	-0.563
C9	2.490	3.367
C10	-2.490	-3.367
C11	3.695	1.260
C12	-3.695	-1.260
C13	3.699	2.663
C14	-3.699	-2.663
H15	0.328	3.182
H16	-0.328	-3.182
H17	2.453	-0.517
H18	-2.453	0.517
H19	2.490	4.449
H20	-2.490	-4.449
H21	4.633	0.717
H22	-4.633	-0.717
H23	4.639	3.202
H24	-4.639	-3.202

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		1.3009	1.4374	2.2930	2.4019	3.5499	2.5123	2.7506	3.6992	4.7148	3.7660	4.1410	4.2301	4.9506	2.5561	3.8446	2.7354	2.4354	4.5543	5.6659	4.6541	4.8101	5.3129	6.0135
N2	1.3009		2.2930	1.4374	3.5499	2.4019	2.7506	2.5123	4.7148	3.6992	4.1410	3.7660	4.9506	4.2301	3.8446	2.5561	2.4354	2.7354	5.6659	4.5543	4.8101	4.6541	6.0135	5.3129
C3	1.4374	2.2930		3.5994	1.4002	4.6949	1.4038	4.1879	2.4236	5.9726	2.4188	5.5777	2.7956	6.3418	2.1358	4.7312	2.1386	3.8042	3.4045	6.8473	3.4012	6.2339	3.8786	7.4146
C4	2.2930	1.4374	3.5994		4.6949	1.4002	4.1879	1.4038	5.9726	2.4236	5.5777	2.4188	6.3418	2.7956	4.7312	2.1358	3.8042	2.1386	6.8473	3.4045	6.2339	3.4012	7.4146	3.8786
C5	2.4019	3.5499	1.4002	4.6949		5.9202	2.4287	4.9657	1.3963	7.1164	2.7959	6.3397	2.4189	7.2959	1.0821	6.0681	3.3950	4.3088	2.1527	8.0553	3.8789	6.8140	3.4007	8.3368
C6	3.5499	2.4019	4.6949	1.4002	5.9202		4.9657	2.4287	7.1164	1.3963	6.3397	2.7959	7.2959	2.4189	6.0681	1.0821	4.3088	3.3950	8.0553	2.1527	6.8140	3.8789	8.3368	3.4007
C7	2.5123	2.7506	1.4038	4.1879	2.4287	4.9657		5.1052	2.8039	6.3433	1.3925	6.4480	2.4239	6.9794	3.3964	4.6866	1.0807	4.9428	3.8866	7.0657	2.1484	7.2365	3.4033	8.0617
C8	2.7506	2.5123	4.1879	1.4038	4.9657	2.4287	5.1052		6.3433	2.8039	6.4480	1.3925	6.9794	2.4239	4.6866	3.3964	4.9428	1.0807	7.0657	3.8866	7.2365	2.1484	8.0617	3.4033
C9	3.6992	4.7148	2.4236	5.9726	1.3963	7.1164	2.8039	6.3433		8.3747	2.4273	7.7240	1.3991	8.6410	2.1698	7.1294	3.8842	5.7051	1.0827	9.2679	3.4075	8.2103	2.1557	9.6935
C10	4.7148	3.6992	5.9726	2.4236	7.1164	1.3963	6.3433	2.8039	8.3747		7.7240	2.4273	8.6410	1.3991	7.1294	2.1698	5.7051	3.8842	9.2679	1.0827	8.2103	3.4075	9.6935	2.1557
C11	3.7660	4.1410	2.4188	5.5777	2.7959	6.3397	1.3925	6.4480	2.4273	7.7240		7.8082	1.4035	8.3708	3.8775	5.9931	2.1684	6.1927	3.4095	8.4177	1.0830	8.5594	2.1589	9.4533
C12	4.1410	3.7660	5.5777	2.4188	6.3397	2.7959	6.4480	1.3925	7.7240	2.4273	7.8082		8.3708	1.4035	5.9931	3.8775	6.1927	2.1684	8.4177	3.4095	8.5594	1.0830	9.4533	2.1589
C13	4.2301	4.9506	2.7956	6.3418	2.4189	7.2959	2.4239	6.9794	1.3991	8.6410	1.4035	8.3708		9.1167	3.4112	7.0985	3.4162	6.5156	2.1567	9.4289	2.1583	8.9917	1.0830	10.1944
C14	4.9506	4.2301	6.3418	2.7956	7.2959	2.4189	6.9794	2.4239	8.6410	1.3991	8.3708	1.4035	9.1167		7.0985	3.4112	6.5156	3.4162	9.4289	2.1567	8.9917	2.1583	10.1944	1.0830
H15	2.5561	3.8446	2.1358	4.7312	1.0821	6.0681	3.3964	4.6866	2.1698	7.1294	3.8775	5.9931	3.4112	7.0985		6.3982	4.2664	3.8515	2.5064	8.1354	4.9605	6.3098	4.3114	8.0885
H16	3.8446	2.5561	4.7312	2.1358	6.0681	1.0821	4.6866	3.3964	7.1294	2.1698	5.9931	3.8775	7.0985	3.4112	6.3982		3.8515	4.2664	8.1354	2.5064	6.3098	4.9605	8.0885	4.3114
H17	2.7354	2.4354	2.1386	3.8042	3.3950	4.3088	1.0807	4.9428	3.8842	5.7051	2.1684	6.1927	3.4162	6.5156	4.2664	3.8515		5.0135	4.9668	6.3163	2.5052	7.0882	4.3139	7.5829
H18	2.4354	2.7354	3.8042	2.1386	4.3088	3.3950	4.9428	1.0807	5.7051	3.8842	6.1927	2.1684	6.5156	3.4162	3.8515	4.2664	5.0135		6.3163	4.9668	7.0882	2.5052	7.5829	4.3139
H19	4.5543	5.6659	3.4045	6.8473	2.1527	8.0553	3.8866	7.0657	1.0827	9.2679	3.4095	8.4177	2.1567	9.4289	2.5064	8.1354	4.9668	6.3163		10.1978	4.3032	8.7995	2.4848	10.4578
H20	5.6659	4.5543	6.8473	3.4045	8.0553	2.1527	7.0657	3.8866	9.2679	1.0827	8.4177	3.4095	9.4289	2.1567	8.1354	2.5064	6.3163	4.9668	10.1978		8.7995	4.3032	10.4578	2.4848
H21	4.6541	4.8101	3.4012	6.2339	3.8789	6.8140	2.1484	7.2365	3.4075	8.2103	1.0830	8.5594	2.1583	8.9917	4.9605	6.3098	2.5052	7.0882	4.3032	8.7995		9.3757	2.4842	10.0659
H22	4.8101	4.6541	6.2339	3.4012	6.8140	3.8789	7.2365	2.1484	8.2103	3.4075	8.5594	1.0830	8.9917	2.1583	6.3098	4.9605	7.0882	2.5052	8.7995	4.3032	9.3757		10.0659	2.4842
H23	5.3129	6.0135	3.8786	7.4146	3.4007	8.3368	3.4033	8.0617	2.1557	9.6935	2.1589	9.4533	1.0830	10.1944	4.3114	8.0885	4.3139	7.5829	2.4848	10.4578	2.4842	10.0659		11.2732
H24	6.0135	5.3129	7.4146	3.8786	8.3368	3.4007	8.0617	3.4033	9.6935	2.1557	9.4533	2.1589	10.1944	1.0830	8.0885	4.3114	7.5829	4.3139	10.4578	2.4848	10.0659	2.4842	11.2732

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.638	N1	C3	C5	115.653
N1	C3	C7	124.318	N2	N1	C3	113.638
N2	C4	C6	115.653	N2	C4	C8	124.318
C3	C5	C9	120.147	C3	C5	H15	118.161
C3	C7	C11	119.769	C3	C7	H17	118.228
C4	C6	C10	120.147	C4	C6	H16	118.161
C4	C8	C12	119.769	C4	C8	H18	118.228
C5	C3	C7	120.029	C5	C9	C13	119.836
C5	C9	H19	120.016	C6	C4	C8	120.029
C6	C10	C14	119.836	C6	C10	H20	120.016
C7	C11	C13	120.205	C7	C11	H21	119.899
C8	C12	C14	120.205	C8	C12	H22	119.899
C9	C5	H15	121.692	C9	C13	C11	120.013
C9	C13	H23	120.028	C10	C6	H16	121.692
C10	C14	C12	120.013	C10	C14	H24	120.028
C11	C7	H17	122.003	C11	C13	H23	119.959
C12	C8	H18	122.003	C12	C14	H24	119.959
C13	C9	H19	120.147	C13	C11	H21	119.896
C14	C10	H20	120.147	C14	C12	H22	119.896

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B2PLYP=FULL/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)