CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-569.598301
Energy at 298.15K	-569.610032
HF Energy	-569.598301
Nuclear repulsion energy	747.566988

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3245	3122	0.00
2	A_g	3229	3106	0.00
3	A_g	3216	3094	0.00
4	A_g	3205	3083	0.00
5	A_g	3194	3073	0.00
6	A_g	1629	1568	0.00
7	A_g	1613	1552	0.00
8	A_g	1534	1475	0.00
9	A_g	1514	1457	0.00
10	A_g	1397	1344	0.00
11	A_g	1343	1292	0.00
12	A_g	1335	1284	0.00
13	A_g	1231	1184	0.00
14	A_g	1228	1181	0.00
15	A_g	1146	1102	0.00
16	A_g	1113	1070	0.00
17	A_g	1054	1014	0.00
18	A_g	1034	995	0.00
19	A_g	925	890	0.00
20	A_g	703	676	0.00
21	A_g	652	627	0.00
22	A_g	305	294	0.00
23	A_g	222	213	0.00
24	A_u	1065	1025	5.23
25	A_u	1038	998	0.02
26	A_u	997	959	13.69
27	A_u	889	856	0.00
28	A_u	831	800	49.30
29	A_u	735	707	116.83
30	A_u	574	552	16.29
31	A_u	435	419	0.00
32	A_u	314	303	0.69
33	A_u	66	64	1.52
34	A_u	39	38	0.07
35	B_g	1064	1023	0.00
36	B_g	1038	998	0.00
37	B_g	991	953	0.00
38	B_g	890	857	0.00
39	B_g	812	781	0.00
40	B_g	732	705	0.00
41	B_g	513	493	0.00
42	B_g	439	422	0.00
43	B_g	279	268	0.00
44	B_g	134	129	0.00
45	B_u	3245	3122	7.45
46	B_u	3229	3106	21.24
47	B_u	3216	3094	41.69
48	B_u	3205	3083	19.04
49	B_u	3194	3073	1.91
50	B_u	1629	1567	1.85
51	B_u	1611	1550	7.32
52	B_u	1537	1478	24.66
53	B_u	1508	1450	15.55
54	B_u	1380	1327	5.14
55	B_u	1332	1281	6.60
56	B_u	1247	1200	1.31
57	B_u	1228	1181	0.15
58	B_u	1195	1150	55.74
59	B_u	1116	1073	14.77
60	B_u	1053	1013	17.71
61	B_u	1036	997	0.25
62	B_u	835	804	0.58
63	B_u	657	632	0.31
64	B_u	562	541	8.58
65	B_u	530	509	24.50
66	B_u	84	81	1.74

Unscaled Zero Point Vibrational Energy (zpe) 42285.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 40678.5 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/3-21G*

A	B	C
0.09107	0.00967	0.00874

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.014	0.645
N2	0.014	-0.645
C3	1.276	1.260
C4	-1.276	-1.260
C5	1.283	2.660
C6	-1.283	-2.660
C7	2.490	0.557
C8	-2.490	-0.557
C9	2.490	3.356
C10	-2.490	-3.356
C11	3.694	1.252
C12	-3.694	-1.252
C13	3.698	2.653
C14	-3.698	-2.653
H15	0.331	3.174
H16	-0.331	-3.174
H17	2.453	-0.524
H18	-2.453	0.524
H19	2.491	4.439
H20	-2.491	-4.439
H21	4.632	0.708
H22	-4.632	-0.708
H23	4.638	3.192
H24	-4.638	-3.192

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		1.2900	1.4286	2.2845	2.3964	3.5400	2.5059	2.7525	3.6907	4.7051	3.7570	4.1396	4.2204	4.9445	2.5524	3.8318	2.7302	2.4424	4.5468	5.6555	4.6462	4.8120	5.3039	6.0086
N2	1.2900		2.2845	1.4286	3.5400	2.3964	2.7525	2.5059	4.7051	3.6907	4.1396	3.7570	4.9445	4.2204	3.8318	2.5524	2.4424	2.7302	5.6555	4.5468	4.8120	4.6462	6.0086	5.3039
C3	1.4286	2.2845		3.5854	1.4001	4.6808	1.4035	4.1811	2.4228	5.9570	2.4182	5.5677	2.7945	6.3281	2.1348	4.7155	2.1374	3.8009	3.4041	6.8313	3.4012	6.2266	3.8783	7.4020
C4	2.2845	1.4286	3.5854		4.6808	1.4001	4.1811	1.4035	5.9570	2.4228	5.5677	2.4182	6.3281	2.7945	4.7155	2.1348	3.8009	2.1374	6.8313	3.4041	6.2266	3.4012	7.4020	3.8783
C5	2.3964	3.5400	1.4001	4.6808		5.9064	2.4249	4.9584	1.3934	7.1013	2.7916	6.3300	2.4146	7.2828	1.0826	6.0528	3.3919	4.3041	2.1507	8.0401	3.8756	6.8069	3.3971	8.3250
C6	3.5400	2.3964	4.6808	1.4001	5.9064		4.9584	2.4249	7.1013	1.3934	6.3300	2.7916	7.2828	2.4146	6.0528	1.0826	4.3041	3.3919	8.0401	2.1507	6.8069	3.8756	8.3250	3.3971
C7	2.5059	2.7525	1.4035	4.1811	2.4249	4.9584		5.1036	2.7992	6.3337	1.3896	6.4430	2.4194	6.9712	3.3933	4.6770	1.0812	4.9439	3.8826	7.0551	2.1468	7.2336	3.3995	8.0542
C8	2.7525	2.5059	4.1811	1.4035	4.9584	2.4249	5.1036		6.3337	2.7992	6.4430	1.3896	6.9712	2.4194	4.6770	3.3933	4.9439	1.0812	7.0551	3.8826	7.2336	2.1468	8.0542	3.3995
C9	3.6907	4.7051	2.4228	5.9570	1.3934	7.1013	2.7992	6.3337		8.3579	2.4241	7.7117	1.3971	8.6257	2.1675	7.1130	3.8799	5.6975	1.0835	9.2509	3.4051	8.2003	2.1544	9.6793
C10	4.7051	3.6907	5.9570	2.4228	7.1013	1.3934	6.3337	2.7992	8.3579		7.7117	2.4241	8.6257	1.3971	7.1130	2.1675	5.6975	3.8799	9.2509	1.0835	8.2003	3.4051	9.6793	2.1544
C11	3.7570	4.1396	2.4182	5.5677	2.7916	6.3300	1.3896	6.4430	2.4241	7.7117		7.7999	1.4016	8.3596	3.8738	5.9815	2.1657	6.1901	3.4071	8.4046	1.0839	8.5531	2.1578	9.4428
C12	4.1396	3.7570	5.5677	2.4182	6.3300	2.7916	6.4430	1.3896	7.7117	2.4241	7.7999		8.3596	1.4016	5.9815	3.8738	6.1901	2.1657	8.4046	3.4071	8.5531	1.0839	9.4428	2.1578
C13	4.2204	4.9445	2.7945	6.3281	2.4146	7.2828	2.4194	6.9712	1.3971	8.6257	1.4016	8.3596		9.1024	3.4073	7.0840	3.4121	6.5094	2.1556	9.4131	2.1573	8.9824	1.0838	10.1811
C14	4.9445	4.2204	6.3281	2.7945	7.2828	2.4146	6.9712	2.4194	8.6257	1.3971	8.3596	1.4016	9.1024		7.0840	3.4073	6.5094	3.4121	9.4131	2.1556	8.9824	2.1573	10.1811	1.0838
H15	2.5524	3.8318	2.1348	4.7155	1.0826	6.0528	3.3933	4.6770	2.1675	7.1130	3.8738	5.9815	3.4073	7.0840		6.3821	4.2638	3.8436	2.5038	8.1193	4.9577	6.3006	4.3079	8.0753
H16	3.8318	2.5524	4.7155	2.1348	6.0528	1.0826	4.6770	3.3933	7.1130	2.1675	5.9815	3.8738	7.0840	3.4073	6.3821		3.8436	4.2638	8.1193	2.5038	6.3006	4.9577	8.0753	4.3079
H17	2.7302	2.4424	2.1374	3.8009	3.3919	4.3041	1.0812	4.9439	3.8799	5.6975	2.1657	6.1901	3.4121	6.5094	4.2638	3.8436		5.0175	4.9634	6.3071	2.5028	7.0876	4.3103	7.5770
H18	2.4424	2.7302	3.8009	2.1374	4.3041	3.3919	4.9439	1.0812	5.6975	3.8799	6.1901	2.1657	6.5094	3.4121	3.8436	4.2638	5.0175		6.3071	4.9634	7.0876	2.5028	7.5770	4.3103
H19	4.5468	5.6555	3.4041	6.8313	2.1507	8.0401	3.8826	7.0551	1.0835	9.2509	3.4071	8.4046	2.1556	9.4131	2.5038	8.1193	4.9634	6.3071		10.1810	4.3014	8.7884	2.4836	10.4432
H20	5.6555	4.5468	6.8313	3.4041	8.0401	2.1507	7.0551	3.8826	9.2509	1.0835	8.4046	3.4071	9.4131	2.1556	8.1193	2.5038	6.3071	4.9634	10.1810		8.7884	4.3014	10.4432	2.4836
H21	4.6462	4.8120	3.4012	6.2266	3.8756	6.8069	2.1468	7.2336	3.4051	8.2003	1.0839	8.5531	2.1573	8.9824	4.9577	6.3006	2.5028	7.0876	4.3014	8.7884		9.3713	2.4831	10.0572
H22	4.8120	4.6462	6.2266	3.4012	6.8069	3.8756	7.2336	2.1468	8.2003	3.4051	8.5531	1.0839	8.9824	2.1573	6.3006	4.9577	7.0876	2.5028	8.7884	4.3014	9.3713		10.0572	2.4831
H23	5.3039	6.0086	3.8783	7.4020	3.3971	8.3250	3.3995	8.0542	2.1544	9.6793	2.1578	9.4428	1.0838	10.1811	4.3079	8.0753	4.3103	7.5770	2.4836	10.4432	2.4831	10.0572		11.2608
H24	6.0086	5.3039	7.4020	3.8783	8.3250	3.3971	8.0542	3.3995	9.6793	2.1544	9.4428	2.1578	10.1811	1.0838	8.0753	4.3079	7.5770	4.3103	10.4432	2.4836	10.0572	2.4831	11.2608

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.245	N1	C3	C5	115.805
N1	C3	C7	124.454	N2	N1	C3	114.245
N2	C4	C6	115.805	N2	C4	C8	124.454
C3	C5	C9	120.287	C3	C5	H15	118.035
C3	C7	C11	119.940	C3	C7	H17	118.100
C4	C6	C10	120.287	C4	C6	H16	118.035
C4	C8	C12	119.940	C4	C8	H18	118.100
C5	C3	C7	119.741	C5	C9	C13	119.832
C5	C9	H19	120.009	C6	C4	C8	119.741
C6	C10	C14	119.832	C6	C10	H20	120.009
C7	C11	C13	120.174	C7	C11	H21	119.930
C8	C12	C14	120.174	C8	C12	H22	119.930
C9	C5	H15	121.678	C9	C13	C11	120.026
C9	C13	H23	120.016	C10	C6	H16	121.678
C10	C14	C12	120.026	C10	C14	H24	120.016
C11	C7	H17	121.960	C11	C13	H23	119.958
C12	C8	H18	121.960	C12	C14	H24	119.958
C13	C9	H19	120.159	C13	C11	H21	119.896
C14	C10	H20	120.159	C14	C12	H22	119.896

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	N	-0.344
2	N	-0.344
3	C	0.224
4	C	0.224
5	C	-0.155
6	C	-0.155
7	C	-0.157
8	C	-0.157
9	C	-0.194
10	C	-0.194
11	C	-0.194
12	C	-0.194
13	C	-0.176
14	C	-0.176
15	H	0.203
16	H	0.203
17	H	0.215
18	H	0.215
19	H	0.193
20	H	0.193
21	H	0.194
22	H	0.194
23	H	0.193
24	H	0.193

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	-65.380	5.380	0.000
y	5.380	-67.840	0.000
z	0.000	0.000	-87.438

Traceless
	x	y	z
x	12.260	5.380	0.000
y	5.380	8.569	0.000
z	0.000	0.000	-20.828

Polar
3z²-r²	-41.657
x²-y²	2.461
xy	5.380
xz	0.000
yz	0.000

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

	x	y	z
x	32.477	10.881	0.000
y	10.881	28.606	0.000
z	0.000	0.000	4.896

<r²> (average value of r²) Å²

<r²>	1105.865
(<r²>)^1/2	33.255

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B3LYP/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: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)