CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/cc-pVTZ

	hartrees
Energy at 0K	-572.526626
Energy at 298.15K	-572.538150
HF Energy	-571.713815
Nuclear repulsion energy	752.667199

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3238	3094	0.00
2	A_g	3224	3081	0.00
3	A_g	3213	3071	0.00
4	A_g	3202	3061	0.00
5	A_g	3190	3049	0.00
6	A_g	1646	1574	0.00
7	A_g	1637	1564	0.00
8	A_g	1534	1466	0.00
9	A_g	1511	1444	0.00
10	A_g	1476	1411	0.00
11	A_g	1381	1320	0.00
12	A_g	1350	1290	0.00
13	A_g	1215	1161	0.00
14	A_g	1190	1137	0.00
15	A_g	1171	1119	0.00
16	A_g	1102	1054	0.00
17	A_g	1047	1001	0.00
18	A_g	1023	978	0.00
19	A_g	939	898	0.00
20	A_g	684	654	0.00
21	A_g	626	599	0.00
22	A_g	308	294	0.00
23	A_g	225	215	0.00
24	A_u	1018	973	0.51
25	A_u	1004	960	0.00
26	A_u	969	926	8.15
27	A_u	871	832	0.07
28	A_u	811	775	59.16
29	A_u	715	683	79.81
30	A_u	566	541	14.57
31	A_u	421	403	0.00
32	A_u	310	297	0.57
33	A_u	64	61	1.35
34	A_u	22	21	0.03
35	B_g	1018	973	0.00
36	B_g	1005	960	0.00
37	B_g	963	920	0.00
38	B_g	872	834	0.00
39	B_g	791	756	0.00
40	B_g	709	678	0.00
41	B_g	496	474	0.00
42	B_g	424	406	0.00
43	B_g	255	244	0.00
44	B_g	97	93	0.00
45	B_u	3238	3095	9.54
46	B_u	3224	3081	32.37
47	B_u	3213	3071	29.87
48	B_u	3202	3061	15.84
49	B_u	3190	3049	2.10
50	B_u	1646	1573	2.22
51	B_u	1632	1560	4.94
52	B_u	1527	1459	12.19
53	B_u	1493	1427	13.09
54	B_u	1378	1317	8.14
55	B_u	1345	1286	2.76
56	B_u	1260	1204	18.54
57	B_u	1190	1137	0.15
58	B_u	1183	1131	29.77
59	B_u	1107	1058	12.12
60	B_u	1046	1000	12.90
61	B_u	1023	978	2.27
62	B_u	840	803	0.19
63	B_u	633	605	0.57
64	B_u	548	524	5.32
65	B_u	530	506	24.08
66	B_u	87	83	1.95

Unscaled Zero Point Vibrational Energy (zpe) 42031.3 cm^-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 40173.6 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/cc-pVTZ

A	B	C
0.09206	0.00981	0.00887

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

Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.003	0.627
N2	0.003	-0.627
C3	1.278	1.229
C4	-1.278	-1.229
C5	1.283	2.622
C6	-1.283	-2.622
C7	2.486	0.525
C8	-2.486	-0.525
C9	2.486	3.316
C10	-2.486	-3.316
C11	3.681	1.223
C12	-3.681	-1.223
C13	3.686	2.617
C14	-3.686	-2.617
H15	0.336	3.139
H16	-0.336	-3.139
H17	2.463	-0.552
H18	-2.463	0.552
H19	2.486	4.395
H20	-2.486	-4.395
H21	4.616	0.683
H22	-4.616	-0.683
H23	4.623	3.152
H24	-4.623	-3.152

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		1.2534	1.4160	2.2516	2.3744	3.4921	2.4909	2.7365	3.6641	4.6588	3.7321	4.1163	4.1919	4.9075	2.5349	3.7801	2.7336	2.4611	4.5162	5.6017	4.6193	4.7946	5.2709	5.9686
N2	1.2534		2.2516	1.4160	3.4921	2.3744	2.7365	2.4909	4.6588	3.6641	4.1163	3.7321	4.9075	4.1919	3.7801	2.5349	2.4611	2.7336	5.6017	4.5162	4.7946	4.6193	5.9686	5.2709
C3	1.4160	2.2516		3.5467	1.3931	4.6255	1.3978	4.1525	2.4106	5.9011	2.4029	5.5320	2.7792	6.2798	2.1294	4.6567	2.1395	3.8022	3.3881	6.7676	3.3822	6.1961	3.8584	7.3500
C4	2.2516	1.4160	3.5467		4.6255	1.3931	4.1525	1.3978	5.9011	2.4106	5.5320	2.4029	6.2798	2.7792	4.6567	2.1294	3.8022	2.1395	6.7676	3.3881	6.1961	3.3822	7.3500	3.8584
C5	2.3744	3.4921	1.3931	4.6255		5.8390	2.4175	4.9102	1.3880	7.0331	2.7766	6.2789	2.4029	7.2210	1.0790	5.9844	3.3865	4.2805	2.1421	7.9654	3.8561	6.7616	3.3818	8.2602
C6	3.4921	2.3744	4.6255	1.3931	5.8390		4.9102	2.4175	7.0331	1.3880	6.2789	2.7766	7.2210	2.4029	5.9844	1.0790	4.2805	3.3865	7.9654	2.1421	6.7616	3.8561	8.2602	3.3818
C7	2.4909	2.7365	1.3978	4.1525	2.4175	4.9102		5.0808	2.7905	6.2821	1.3839	6.4093	2.4117	6.9254	3.3842	4.6243	1.0772	4.9489	3.8696	6.9946	2.1360	7.2032	3.3869	8.0036
C8	2.7365	2.4909	4.1525	1.3978	4.9102	2.4175	5.0808		6.2821	2.7905	6.4093	1.3839	6.9254	2.4117	4.6243	3.3842	4.9489	1.0772	6.9946	3.8696	7.2032	2.1360	8.0036	3.3869
C9	3.6641	4.6588	2.4106	5.9011	1.3880	7.0331	2.7905	6.2821		8.2878	2.4105	7.6564	1.3890	8.5607	2.1572	7.0442	3.8676	5.6684	1.0790	9.1744	3.3869	8.1495	2.1438	9.6109
C10	4.6588	3.6641	5.9011	2.4106	7.0331	1.3880	6.2821	2.7905	8.2878		7.6564	2.4105	8.5607	1.3890	7.0442	2.1572	5.6684	3.8676	9.1744	1.0790	8.1495	3.3869	9.6109	2.1438
C11	3.7321	4.1163	2.4029	5.5320	2.7766	6.2789	1.3839	6.4093	2.4105	7.6564		7.7572	1.3944	8.3074	3.8552	5.9291	2.1519	6.1807	3.3898	8.3419	1.0795	8.5125	2.1476	9.3860
C12	4.1163	3.7321	5.5320	2.4029	6.2789	2.7766	6.4093	1.3839	7.6564	2.4105	7.7572		8.3074	1.3944	5.9291	3.8552	6.1807	2.1519	8.3419	3.3898	8.5125	1.0795	9.3860	2.1476
C13	4.1919	4.9075	2.7792	6.2798	2.4029	7.2210	2.4117	6.9254	1.3890	8.5607	1.3944	8.3074		9.0410	3.3907	7.0216	3.3964	6.4868	2.1448	9.3413	2.1462	8.9334	1.0793	10.1156
C14	4.9075	4.1919	6.2798	2.7792	7.2210	2.4029	6.9254	2.4117	8.5607	1.3890	8.3074	1.3944	9.0410		7.0216	3.3907	6.4868	3.3964	9.3413	2.1448	8.9334	2.1462	10.1156	1.0793
H15	2.5349	3.7801	2.1294	4.6567	1.0790	5.9844	3.3842	4.6243	2.1572	7.0442	3.8552	5.9291	3.3907	7.0216		6.3135	4.2600	3.8114	2.4904	8.0447	4.9348	6.2546	4.2875	8.0105
H16	3.7801	2.5349	4.6567	2.1294	5.9844	1.0790	4.6243	3.3842	7.0442	2.1572	5.9291	3.8552	7.0216	3.3907	6.3135		3.8114	4.2600	8.0447	2.4904	6.2546	4.9348	8.0105	4.2875
H17	2.7336	2.4611	2.1395	3.8022	3.3865	4.2805	1.0772	4.9489	3.8676	5.6684	2.1519	6.1807	3.3964	6.4868	4.2600	3.8114		5.0487	4.9466	6.2662	2.4812	7.0802	4.2878	7.5485
H18	2.4611	2.7336	3.8022	2.1395	4.2805	3.3865	4.9489	1.0772	5.6684	3.8676	6.1807	2.1519	6.4868	3.3964	3.8114	4.2600	5.0487		6.2662	4.9466	7.0802	2.4812	7.5485	4.2878
H19	4.5162	5.6017	3.3881	6.7676	2.1421	7.9654	3.8696	6.9946	1.0790	9.1744	3.3898	8.3419	2.1448	9.3413	2.4904	8.0447	4.9466	6.2662		10.0985	4.2796	8.7302	2.4719	10.3683
H20	5.6017	4.5162	6.7676	3.3881	7.9654	2.1421	6.9946	3.8696	9.1744	1.0790	8.3419	3.3898	9.3413	2.1448	8.0447	2.4904	6.2662	4.9466	10.0985		8.7302	4.2796	10.3683	2.4719
H21	4.6193	4.7946	3.3822	6.1961	3.8561	6.7616	2.1360	7.2032	3.3869	8.1495	1.0795	8.5125	2.1462	8.9334	4.9348	6.2546	2.4812	7.0802	4.2796	8.7302		9.3318	2.4698	10.0031
H22	4.7946	4.6193	6.1961	3.3822	6.7616	3.8561	7.2032	2.1360	8.1495	3.3869	8.5125	1.0795	8.9334	2.1462	6.2546	4.9348	7.0802	2.4812	8.7302	4.2796	9.3318		10.0031	2.4698
H23	5.2709	5.9686	3.8584	7.3500	3.3818	8.2602	3.3869	8.0036	2.1438	9.6109	2.1476	9.3860	1.0793	10.1156	4.2875	8.0105	4.2878	7.5485	2.4719	10.3683	2.4698	10.0031		11.1912
H24	5.9686	5.2709	7.3500	3.8584	8.2602	3.3818	8.0036	3.3869	9.6109	2.1438	9.3860	2.1476	10.1156	1.0793	8.0105	4.2875	7.5485	4.2878	10.3683	2.4719	10.0031	2.4698	11.1912

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.889	N1	C3	C5	115.397
N1	C3	C7	124.561	N2	N1	C3	114.889
N2	C4	C6	115.397	N2	C4	C8	124.561
C3	C5	C9	120.172	C3	C5	H15	118.387
C3	C7	C11	119.494	C3	C7	H17	119.065
C4	C6	C10	120.172	C4	C6	H16	118.387
C4	C8	C12	119.494	C4	C8	H18	119.065
C5	C3	C7	120.042	C5	C9	C13	119.831
C5	C9	H19	119.996	C6	C4	C8	120.042
C6	C10	C14	119.831	C6	C10	H20	119.996
C7	C11	C13	120.466	C7	C11	H21	119.733
C8	C12	C14	120.466	C8	C12	H22	119.733
C9	C5	H15	121.441	C9	C13	C11	119.995
C9	C13	H23	120.056	C10	C6	H16	121.441
C10	C14	C12	119.995	C10	C14	H24	120.056
C11	C7	H17	121.440	C11	C13	H23	119.950
C12	C8	H18	121.440	C12	C14	H24	119.950
C13	C9	H19	120.173	C13	C11	H21	119.800
C14	C10	H20	120.173	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: B2PLYP=FULL/cc-pVTZ

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-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)