CCCBDB calculation results Page

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

Energy calculated at B2PLYP/STO-3G

	hartrees
Energy at 0K	-564.745410
Energy at 298.15K	-564.755833
HF Energy	-564.448391
Nuclear repulsion energy	735.285413

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3516	3516	0.00
2	A_g	3510	3510	0.00
3	A_g	3504	3504	0.00
4	A_g	3497	3497	0.00
5	A_g	3488	3488	0.00
6	A_g	1735	1735	0.00
7	A_g	1728	1728	0.00
8	A_g	1611	1611	0.00
9	A_g	1586	1586	0.00
10	A_g	1425	1425	0.00
11	A_g	1373	1373	0.00
12	A_g	1330	1330	0.00
13	A_g	1259	1259	0.00
14	A_g	1242	1242	0.00
15	A_g	1212	1212	0.00
16	A_g	1150	1150	0.00
17	A_g	1095	1095	0.00
18	A_g	1064	1064	0.00
19	A_g	938	938	0.00
20	A_g	696	696	0.00
21	A_g	650	650	0.00
22	A_g	293	293	0.00
23	A_g	210	210	0.00
24	A_u	1070	1070	0.08
25	A_u	1055	1055	0.04
26	A_u	998	998	3.93
27	A_u	918	918	0.00
28	A_u	822	822	34.94
29	A_u	744	744	22.09
30	A_u	566	566	3.28
31	A_u	431	431	0.01
32	A_u	317	317	0.52
33	A_u	62	62	0.62
34	A_u	17	17	0.03
35	B_g	1070	1070	0.00
36	B_g	1055	1055	0.00
37	B_g	994	994	0.00
38	B_g	919	919	0.00
39	B_g	802	802	0.00
40	B_g	740	740	0.00
41	B_g	493	493	0.00
42	B_g	431	431	0.00
43	B_g	231	231	0.00
44	B_g	70	70	0.00
45	B_u	3516	3516	2.99
46	B_u	3510	3510	35.12
47	B_u	3504	3504	17.56
48	B_u	3497	3497	0.27
49	B_u	3487	3487	0.17
50	B_u	1735	1735	1.37
51	B_u	1726	1726	2.81
52	B_u	1615	1615	20.19
53	B_u	1578	1578	23.02
54	B_u	1405	1405	4.95
55	B_u	1325	1325	3.63
56	B_u	1281	1281	6.27
57	B_u	1243	1243	1.02
58	B_u	1226	1226	32.50
59	B_u	1153	1153	0.91
60	B_u	1096	1096	0.15
61	B_u	1062	1062	11.90
62	B_u	846	846	1.89
63	B_u	654	654	0.14
64	B_u	549	549	10.22
65	B_u	506	506	14.24
66	B_u	83	83	1.15

Unscaled Zero Point Vibrational Energy (zpe) 44256.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 44256.7 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/STO-3G

A	B	C
0.08831	0.00936	0.00846

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.075	0.670
N2	0.075	-0.670
C3	1.288	1.310
C4	-1.288	-1.310
C5	1.292	2.728
C6	-1.292	-2.728
C7	2.515	0.597
C8	-2.515	-0.597
C9	2.515	3.427
C10	-2.515	-3.427
C11	3.731	1.304
C12	-3.731	-1.304
C13	3.733	2.717
C14	-3.733	-2.717
H15	0.334	3.264
H16	-0.334	-3.264
H17	2.490	-0.500
H18	-2.490	0.500
H19	2.518	4.525
H20	-2.518	-4.525
H21	4.681	0.755
H22	-4.681	-0.755
H23	4.686	3.262
H24	-4.686	-3.262

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		1.3492	1.5061	2.3222	2.4703	3.6091	2.5914	2.7491	3.7828	4.7686	3.8586	4.1543	4.3239	4.9854	2.6254	3.9424	2.8198	2.4203	4.6457	5.7406	4.7577	4.8215	5.4213	6.0600
N2	1.3492		2.3222	1.5061	3.6091	2.4703	2.7491	2.5914	4.7686	3.7828	4.1543	3.8586	4.9854	4.3239	3.9424	2.6254	2.4203	2.8198	5.7406	4.6457	4.8215	4.7577	6.0600	5.4213
C3	1.5061	2.3222		3.6744	1.4173	4.7916	1.4191	4.2543	2.4467	6.0748	2.4428	5.6586	2.8212	6.4368	2.1739	4.8529	2.1731	3.8636	3.4418	6.9665	3.4386	6.3165	3.9190	7.5231
C4	2.3222	1.5061	3.6744		4.7916	1.4173	4.2543	1.4191	6.0748	2.4467	5.6586	2.4428	6.4368	2.8212	4.8529	2.1739	3.8636	2.1731	6.9665	3.4418	6.3165	3.4386	7.5231	3.9190
C5	2.4703	3.6091	1.4173	4.7916		6.0362	2.4563	5.0544	1.4087	7.2369	2.8237	6.4406	2.4413	7.4093	1.0979	6.2079	3.4428	4.3891	2.1755	8.1922	3.9214	6.9146	3.4358	8.4627
C6	3.6091	2.4703	4.7916	1.4173	6.0362		5.0544	2.4563	7.2369	1.4087	6.4406	2.8237	7.4093	2.4413	6.2079	1.0979	4.3891	3.4428	8.1922	2.1755	6.9146	3.9214	8.4627	3.4358
C7	2.5914	2.7491	1.4191	4.2543	2.4563	5.0544		5.1696	2.8299	6.4415	1.4063	6.5285	2.4451	7.0728	3.4447	4.7981	1.0977	5.0056	3.9274	7.1809	2.1723	7.3223	3.4376	8.1700
C8	2.7491	2.5914	4.2543	1.4191	5.0544	2.4563	5.1696		6.4415	2.8299	6.5285	1.4063	7.0728	2.4451	4.7981	3.4447	5.0056	1.0977	7.1809	3.9274	7.3223	2.1723	8.1700	3.4376
C9	3.7828	4.7686	2.4467	6.0748	1.4087	7.2369	2.8299	6.4415		8.5016	2.4466	7.8352	1.4103	8.7630	2.1870	7.2719	3.9274	5.7977	1.0975	9.4107	3.4399	8.3233	2.1774	9.8286
C10	4.7686	3.7828	6.0748	2.4467	7.2369	1.4087	6.4415	2.8299	8.5016		7.8352	2.4466	8.7630	1.4103	7.2719	2.1870	5.7977	3.9274	9.4107	1.0975	8.3233	3.4399	9.8286	2.1774
C11	3.8586	4.1543	2.4428	5.6586	2.8237	6.4406	1.4063	6.5285	2.4466	7.8352		7.9040	1.4130	8.4782	3.9215	6.1142	2.1897	6.2722	3.4413	8.5452	1.0978	8.6605	2.1790	9.5756
C12	4.1543	3.8586	5.6586	2.4428	6.4406	2.8237	6.5285	1.4063	7.8352	2.4466	7.9040		8.4782	1.4130	6.1142	3.9215	6.2722	2.1897	8.5452	3.4413	8.6605	1.0978	9.5756	2.1790
C13	4.3239	4.9854	2.8212	6.4368	2.4413	7.4093	2.4451	7.0728	1.4103	8.7630	1.4130	8.4782		9.2348	3.4431	7.2326	3.4492	6.6062	2.1780	9.5668	2.1789	9.1030	1.0977	10.3266
C14	4.9854	4.3239	6.4368	2.8212	7.4093	2.4413	7.0728	2.4451	8.7630	1.4103	8.4782	1.4130	9.2348		7.2326	3.4431	6.6062	3.4492	9.5668	2.1780	9.1030	2.1789	10.3266	1.0977
H15	2.6254	3.9424	2.1739	4.8529	1.0979	6.2079	3.4447	4.7981	2.1870	7.2719	3.9215	6.1142	3.4431	7.2326		6.5613	4.3375	3.9509	2.5221	8.2940	5.0192	6.4269	4.3521	8.2334
H16	3.9424	2.6254	4.8529	2.1739	6.2079	1.0979	4.7981	3.4447	7.2719	2.1870	6.1142	3.9215	7.2326	3.4431	6.5613		3.9509	4.3375	8.2940	2.5221	6.4269	5.0192	8.2334	4.3521
H17	2.8198	2.4203	2.1731	3.8636	3.4428	4.3891	1.0977	5.0056	3.9274	5.7977	2.1897	6.2722	3.4492	6.6062	4.3375	3.9509		5.0791	5.0249	6.4246	2.5257	7.1758	4.3566	7.6891
H18	2.4203	2.8198	3.8636	2.1731	4.3891	3.4428	5.0056	1.0977	5.7977	3.9274	6.2722	2.1897	6.6062	3.4492	3.9509	4.3375	5.0791		6.4246	5.0249	7.1758	2.5257	7.6891	4.3566
H19	4.6457	5.7406	3.4418	6.9665	2.1755	8.1922	3.9274	7.1809	1.0975	9.4107	3.4413	8.5452	2.1780	9.5668	2.5221	8.2940	5.0249	6.4246		10.3563	4.3460	8.9281	2.5085	10.6084
H20	5.7406	4.6457	6.9665	3.4418	8.1922	2.1755	7.1809	3.9274	9.4107	1.0975	8.5452	3.4413	9.5668	2.1780	8.2940	2.5221	6.4246	5.0249	10.3563		8.9281	4.3460	10.6084	2.5085
H21	4.7577	4.8215	3.4386	6.3165	3.9214	6.9146	2.1723	7.3223	3.4399	8.3233	1.0978	8.6605	2.1789	9.1030	5.0192	6.4269	2.5257	7.1758	4.3460	8.9281		9.4839	2.5072	10.1926
H22	4.8215	4.7577	6.3165	3.4386	6.9146	3.9214	7.3223	2.1723	8.3233	3.4399	8.6605	1.0978	9.1030	2.1789	6.4269	5.0192	7.1758	2.5257	8.9281	4.3460	9.4839		10.1926	2.5072
H23	5.4213	6.0600	3.9190	7.5231	3.4358	8.4627	3.4376	8.1700	2.1774	9.8286	2.1790	9.5756	1.0977	10.3266	4.3521	8.2334	4.3566	7.6891	2.5085	10.6084	2.5072	10.1926		11.4196
H24	6.0600	5.4213	7.5231	3.9190	8.4627	3.4358	8.1700	3.4376	9.8286	2.1774	9.5756	2.1790	10.3266	1.0977	8.2334	4.3521	7.6891	4.3566	10.6084	2.5085	10.1926	2.5072	11.4196

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	108.716	N1	C3	C5	115.312
N1	C3	C7	124.697	N2	N1	C3	108.716
N2	C4	C6	115.312	N2	C4	C8	124.697
C3	C5	C9	119.945	C3	C5	H15	119.056
C3	C7	C11	119.669	C3	C7	H17	118.854
C4	C6	C10	119.945	C4	C6	H16	119.056
C4	C8	C12	119.669	C4	C8	H18	118.854
C5	C3	C7	119.991	C5	C9	C13	119.995
C5	C9	H19	119.950	C6	C4	C8	119.991
C6	C10	C14	119.995	C6	C10	H20	119.950
C7	C11	C13	120.278	C7	C11	H21	119.835
C8	C12	C14	120.278	C8	C12	H22	119.835
C9	C5	H15	121.000	C9	C13	C11	120.122
C9	C13	H23	119.981	C10	C6	H16	121.000
C10	C14	C12	120.122	C10	C14	H24	119.981
C11	C7	H17	121.477	C11	C13	H23	119.897
C12	C8	H18	121.477	C12	C14	H24	119.897
C13	C9	H19	120.055	C13	C11	H21	119.886
C14	C10	H20	120.055	C14	C12	H22	119.886

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	N	-0.113
2	N	-0.113
3	C	0.052
4	C	0.052
5	C	-0.066
6	C	-0.066
7	C	-0.070
8	C	-0.070
9	C	-0.071
10	C	-0.071
11	C	-0.070
12	C	-0.070
13	C	-0.067
14	C	-0.067
15	H	0.084
16	H	0.084
17	H	0.094
18	H	0.094
19	H	0.076
20	H	0.076
21	H	0.076
22	H	0.076
23	H	0.076
24	H	0.076

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	-65.230	4.000	0.000
y	4.000	-66.988	0.000
z	0.000	0.000	-77.629

Traceless
	x	y	z
x	7.078	4.000	0.000
y	4.000	4.442	0.000
z	0.000	0.000	-11.520

Polar
3z²-r²	-23.039
x²-y²	1.757
xy	4.000
xz	0.000
yz	0.000

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

	x	y	z
x	21.485	6.756	0.000
y	6.756	19.905	0.000
z	0.000	0.000	2.243

<r²> (average value of r²) Å²

<r²>	1138.367
(<r²>)^1/2	33.740

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B2PLYP/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)