CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-572.799266
Energy at 298.15K	-572.810747
HF Energy	-572.799266
Nuclear repulsion energy	748.338164

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 B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3222	3126	0.00
2	A_g	3206	3110	0.00
3	A_g	3196	3100	0.00
4	A_g	3185	3089	0.00
5	A_g	3174	3079	0.00
6	A_g	1655	1605	0.00
7	A_g	1638	1589	0.00
8	A_g	1561	1515	0.00
9	A_g	1501	1456	0.00
10	A_g	1478	1433	0.00
11	A_g	1373	1332	0.00
12	A_g	1327	1287	0.00
13	A_g	1207	1170	0.00
14	A_g	1169	1134	0.00
15	A_g	1159	1124	0.00
16	A_g	1090	1057	0.00
17	A_g	1041	1010	0.00
18	A_g	1015	984	0.00
19	A_g	939	911	0.00
20	A_g	681	661	0.00
21	A_g	623	605	0.00
22	A_g	307	297	0.00
23	A_g	224	217	0.00
24	A_u	1022	991	0.42
25	A_u	1004	974	0.00
26	A_u	966	937	5.50
27	A_u	867	841	0.03
28	A_u	806	782	40.86
29	A_u	709	688	58.88
30	A_u	562	545	9.24
31	A_u	420	407	0.01
32	A_u	309	300	0.57
33	A_u	64	62	1.15
34	A_u	24	24	0.03
35	B_g	1022	991	0.00
36	B_g	1004	974	0.00
37	B_g	961	932	0.00
38	B_g	868	842	0.00
39	B_g	787	763	0.00
40	B_g	704	683	0.00
41	B_g	495	480	0.00
42	B_g	423	410	0.00
43	B_g	258	250	0.00
44	B_g	107	104	0.00
45	B_u	3223	3126	7.88
46	B_u	3206	3110	32.92
47	B_u	3196	3100	43.07
48	B_u	3185	3089	21.58
49	B_u	3174	3079	2.91
50	B_u	1649	1600	2.91
51	B_u	1632	1583	4.64
52	B_u	1514	1468	10.03
53	B_u	1481	1436	13.43
54	B_u	1369	1328	8.17
55	B_u	1321	1282	2.52
56	B_u	1260	1222	23.86
57	B_u	1169	1134	0.20
58	B_u	1163	1128	28.25
59	B_u	1095	1062	15.69
60	B_u	1040	1009	13.18
61	B_u	1014	983	3.94
62	B_u	838	813	0.70
63	B_u	629	611	0.54
64	B_u	545	529	5.51
65	B_u	529	513	25.33
66	B_u	89	86	1.76

Unscaled Zero Point Vibrational Energy (zpe) 41832.1 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 40577.1 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 B3LYP/cc-pVDZ

A	B	C
0.09088	0.00972	0.00878

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.004	0.629
N2	0.004	-0.629
C3	1.281	1.233
C4	-1.281	-1.233
C5	1.288	2.636
C6	-1.288	-2.636
C7	2.498	0.526
C8	-2.498	-0.526
C9	2.498	3.333
C10	-2.498	-3.333
C11	3.701	1.227
C12	-3.701	-1.227
C13	3.706	2.630
C14	-3.706	-2.630
H15	0.328	3.155
H16	-0.328	-3.155
H17	2.469	-0.563
H18	-2.469	0.563
H19	2.498	4.425
H20	-2.498	-4.425
H21	4.647	0.680
H22	-4.647	-0.680
H23	4.655	3.171
H24	-4.655	-3.171

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		1.2574	1.4199	2.2575	2.3872	3.5081	2.5040	2.7484	3.6842	4.6813	3.7527	4.1362	4.2151	4.9316	2.5484	3.7979	2.7454	2.4661	4.5468	5.6357	4.6508	4.8234	5.3073	6.0057
N2	1.2574		2.2575	1.4199	3.5081	2.3872	2.7484	2.5040	4.6813	3.6842	4.1362	3.7527	4.9316	4.2151	3.7979	2.5484	2.4661	2.7454	5.6357	4.5468	4.8234	4.6508	6.0057	5.3073
C3	1.4199	2.2575		3.5559	1.4028	4.6442	1.4074	4.1683	2.4272	5.9269	2.4199	5.5558	2.7984	6.3078	2.1454	4.6741	2.1538	3.8094	3.4163	6.8041	3.4109	6.2284	3.8909	7.3911
C4	2.2575	1.4199	3.5559		4.6442	1.4028	4.1683	1.4074	5.9269	2.4272	5.5558	2.4199	6.3078	2.7984	4.6741	2.1454	3.8094	2.1538	6.8041	3.4163	6.2284	3.4109	7.3911	3.8909
C5	2.3872	3.5081	1.4028	4.6442		5.8677	2.4317	4.9331	1.3961	7.0684	2.7938	6.3095	2.4175	7.2572	1.0917	6.0125	3.4101	4.2913	2.1599	8.0121	3.8864	6.7982	3.4085	8.3091
C6	3.5081	2.3872	4.6442	1.4028	5.8677		4.9331	2.4317	7.0684	1.3961	6.3095	2.7938	7.2572	2.4175	6.0125	1.0917	4.2913	3.4101	8.0121	2.1599	6.7982	3.8864	8.3091	3.4085
C7	2.5040	2.7484	1.4074	4.1683	2.4317	4.9331		5.1056	2.8067	6.3129	1.3918	6.4418	2.4255	6.9604	3.4087	4.6413	1.0900	4.9673	3.8988	7.0340	2.1541	7.2456	3.4128	8.0518
C8	2.7484	2.5040	4.1683	1.4074	4.9331	2.4317	5.1056		6.3129	2.8067	6.4418	1.3918	6.9604	2.4255	4.6413	3.4087	4.9673	1.0900	7.0340	3.8988	7.2456	2.1541	8.0518	3.4128
C9	3.6842	4.6813	2.4272	5.9269	1.3961	7.0684	2.8067	6.3129		8.3303	2.4256	7.6951	1.3978	8.6047	2.1770	7.0771	3.8964	5.6872	1.0921	9.2276	3.4143	8.1942	2.1626	9.6677
C10	4.6813	3.6842	5.9269	2.4272	7.0684	1.3961	6.3129	2.8067	8.3303		7.6951	2.4256	8.6047	1.3978	7.0771	2.1770	5.6872	3.8964	9.2276	1.0921	8.1942	3.4143	9.6677	2.1626
C11	3.7527	4.1362	2.4199	5.5558	2.7938	6.3095	1.3918	6.4418	2.4256	7.6951		7.7975	1.4030	8.3504	3.8851	5.9527	2.1727	6.2056	3.4171	8.3886	1.0926	8.5622	2.1660	9.4421
C12	4.1362	3.7527	5.5558	2.4199	6.3095	2.7938	6.4418	1.3918	7.6951	2.4256	7.7975		8.3504	1.4030	5.9527	3.8851	6.2056	2.1727	8.3886	3.4171	8.5622	1.0926	9.4421	2.1660
C13	4.2151	4.9316	2.7984	6.3078	2.4175	7.2572	2.4255	6.9604	1.3978	8.6047	1.4030	8.3504		9.0881	3.4184	7.0526	3.4240	6.5117	2.1639	9.3947	2.1651	8.9841	1.0924	10.1759
C14	4.9316	4.2151	6.3078	2.7984	7.2572	2.4175	6.9604	2.4255	8.6047	1.3978	8.3504	1.4030	9.0881		7.0526	3.4184	6.5117	3.4240	9.3947	2.1639	8.9841	2.1651	10.1759	1.0924
H15	2.5484	3.7979	2.1454	4.6741	1.0917	6.0125	3.4087	4.6413	2.1770	7.0771	3.8851	5.9527	3.4184	7.0526		6.3447	4.2909	3.8137	2.5142	8.0902	4.9777	6.2813	4.3263	8.0533
H16	3.7979	2.5484	4.6741	2.1454	6.0125	1.0917	4.6413	3.4087	7.0771	2.1770	5.9527	3.8851	7.0526	3.4184	6.3447		3.8137	4.2909	8.0902	2.5142	6.2813	4.9777	8.0533	4.3263
H17	2.7454	2.4661	2.1538	3.8094	3.4101	4.2913	1.0900	4.9673	3.8964	5.6872	2.1727	6.2056	3.4240	6.5117	4.2909	3.8137		5.0653	4.9885	6.2920	2.5071	7.1167	4.3270	7.5862
H18	2.4661	2.7454	3.8094	2.1538	4.2913	3.4101	4.9673	1.0900	5.6872	3.8964	6.2056	2.1727	6.5117	3.4240	3.8137	4.2909	5.0653		6.2920	4.9885	7.1167	2.5071	7.5862	4.3270
H19	4.5468	5.6357	3.4163	6.8041	2.1599	8.0121	3.8988	7.0340	1.0921	9.2276	3.4171	8.3886	2.1639	9.3947	2.5142	8.0902	4.9885	6.2920		10.1631	4.3179	8.7809	2.4943	10.4340
H20	5.6357	4.5468	6.8041	3.4163	8.0121	2.1599	7.0340	3.8988	9.2276	1.0921	8.3886	3.4171	9.3947	2.1639	8.0902	2.5142	6.2920	4.9885	10.1631		8.7809	4.3179	10.4340	2.4943
H21	4.6508	4.8234	3.4109	6.2284	3.8864	6.7982	2.1541	7.2456	3.4143	8.1942	1.0926	8.5622	2.1651	8.9841	4.9777	6.2813	2.5071	7.1167	4.3179	8.7809		9.3920	2.4918	10.0668
H22	4.8234	4.6508	6.2284	3.4109	6.7982	3.8864	7.2456	2.1541	8.1942	3.4143	8.5622	1.0926	8.9841	2.1651	6.2813	4.9777	7.1167	2.5071	8.7809	4.3179	9.3920		10.0668	2.4918
H23	5.3073	6.0057	3.8909	7.3911	3.4085	8.3091	3.4128	8.0518	2.1626	9.6677	2.1660	9.4421	1.0924	10.1759	4.3263	8.0533	4.3270	7.5862	2.4943	10.4340	2.4918	10.0668		11.2645
H24	6.0057	5.3073	7.3911	3.8909	8.3091	3.4085	8.0518	3.4128	9.6677	2.1626	9.4421	2.1660	10.1759	1.0924	8.0533	4.3263	7.5862	4.3270	10.4340	2.4943	10.0668	2.4918	11.2645

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.829	N1	C3	C5	115.498
N1	C3	C7	124.665	N2	N1	C3	114.829
N2	C4	C6	115.498	N2	C4	C8	124.665
C3	C5	C9	120.265	C3	C5	H15	118.111
C3	C7	C11	119.648	C3	C7	H17	118.634
C4	C6	C10	120.265	C4	C6	H16	118.111
C4	C8	C12	119.648	C4	C8	H18	118.634
C5	C3	C7	119.836	C5	C9	C13	119.830
C5	C9	H19	119.970	C6	C4	C8	119.836
C6	C10	C14	119.830	C6	C10	H20	119.970
C7	C11	C13	120.419	C7	C11	H21	119.745
C8	C12	C14	120.419	C8	C12	H22	119.745
C9	C5	H15	121.624	C9	C13	C11	120.002
C9	C13	H23	120.057	C10	C6	H16	121.624
C10	C14	C12	120.002	C10	C14	H24	120.057
C11	C7	H17	121.719	C11	C13	H23	119.941
C12	C8	H18	121.719	C12	C14	H24	119.941
C13	C9	H19	120.201	C13	C11	H21	119.836
C14	C10	H20	120.201	C14	C12	H22	119.836

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.151
2	N	-0.151
3	C	0.026
4	C	0.026
5	C	0.058
6	C	0.058
7	C	0.069
8	C	0.069
9	C	0.047
10	C	0.047
11	C	0.043
12	C	0.043
13	C	0.040
14	C	0.040
15	H	-0.031
16	H	-0.031
17	H	-0.026
18	H	-0.026
19	H	-0.025
20	H	-0.025
21	H	-0.024
22	H	-0.024
23	H	-0.025
24	H	-0.025

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-67.513	4.808	0.000
y	4.808	-69.996	0.000
z	0.000	0.000	-85.651

Traceless
	x	y	z
x	10.311	4.808	0.000
y	4.808	6.586	0.000
z	0.000	0.000	-16.897

Polar
3z²-r²	-33.793
x²-y²	2.483
xy	4.808
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	35.407	11.160	0.000
y	11.160	30.874	0.000
z	0.000	0.000	7.588

<r²> (average value of r²) Å²

<r²>	1101.936
(<r²>)^1/2	33.195

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B3LYP/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: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)