CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-93.542462
Energy at 298.15K	-93.553701
HF Energy	-93.542462
Nuclear repulsion energy	368.913358

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3213	3103	0.00
2	A_g	3197	3088	0.00
3	A_g	3184	3075	0.00
4	A_g	3168	3059	0.00
5	A_g	3152	3044	0.00
6	A_g	1647	1591	0.00
7	A_g	1634	1578	0.00
8	A_g	1536	1483	0.00
9	A_g	1490	1439	0.00
10	A_g	1464	1414	0.00
11	A_g	1389	1342	0.00
12	A_g	1314	1269	0.00
13	A_g	1192	1151	0.00
14	A_g	1158	1118	0.00
15	A_g	1149	1110	0.00
16	A_g	1085	1048	0.00
17	A_g	1032	997	0.00
18	A_g	987	953	0.00
19	A_g	921	889	0.00
20	A_g	658	636	0.00
21	A_g	598	578	0.00
22	A_g	300	290	0.00
23	A_g	219	211	0.00
24	A_u	1016	981	0.47
25	A_u	1008	973	0.03
26	A_u	967	934	15.97
27	A_u	877	847	0.21
28	A_u	809	781	141.80
29	A_u	699	675	94.44
30	A_u	558	539	14.71
31	A_u	409	395	0.02
32	A_u	304	293	0.59
33	A_u	63	61	1.61
34	A_u	29	28	0.06
35	B_g	1016	981	0.00
36	B_g	1008	974	0.00
37	B_g	961	928	0.00
38	B_g	878	848	0.00
39	B_g	792	765	0.00
40	B_g	684	661	0.00
41	B_g	492	475	0.00
42	B_g	413	398	0.00
43	B_g	265	256	0.00
44	B_g	116	112	0.00
45	B_u	3213	3103	16.30
46	B_u	3197	3088	53.07
47	B_u	3184	3075	50.73
48	B_u	3168	3059	23.70
49	B_u	3152	3044	2.62
50	B_u	1646	1590	3.06
51	B_u	1628	1572	4.13
52	B_u	1505	1453	10.67
53	B_u	1469	1419	11.94
54	B_u	1385	1338	10.12
55	B_u	1309	1264	0.91
56	B_u	1244	1201	22.47
57	B_u	1160	1120	12.25
58	B_u	1157	1117	10.89
59	B_u	1089	1052	16.25
60	B_u	1033	997	12.88
61	B_u	986	952	2.59
62	B_u	818	790	0.72
63	B_u	605	584	0.81
64	B_u	527	509	0.83
65	B_u	516	499	35.47
66	B_u	84	81	1.98

Unscaled Zero Point Vibrational Energy (zpe) 41562.6 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 40137.0 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/CEP-31G*

A	B	C
0.08838	0.00954	0.00861

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.006	0.638
N2	0.006	-0.638
C3	1.290	1.236
C4	-1.290	-1.236
C5	1.296	2.659
C6	-1.296	-2.659
C7	2.523	0.515
C8	-2.523	-0.515
C9	2.523	3.365
C10	-2.523	-3.365
C11	3.742	1.228
C12	-3.742	-1.228
C13	3.749	2.651
C14	-3.749	-2.651
H15	0.338	3.187
H16	-0.338	-3.187
H17	2.506	-0.576
H18	-2.506	0.576
H19	2.524	4.459
H20	-2.524	-4.459
H21	4.689	0.680
H22	-4.689	-0.680
H23	4.699	3.193
H24	-4.699	-3.193

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		1.2751	1.4271	2.2713	2.4046	3.5404	2.5320	2.7692	3.7192	4.7282	3.7940	4.1764	4.2601	4.9824	2.5724	3.8387	2.7896	2.5015	4.5827	5.6846	4.6952	4.8655	5.3543	6.0586
N2	1.2751		2.2713	1.4271	3.5404	2.4046	2.7692	2.5320	4.7282	3.7192	4.1764	3.7940	4.9824	4.2601	3.8387	2.5724	2.5015	2.7896	5.6846	4.5827	4.8655	4.6952	6.0586	5.3543
C3	1.4271	2.2713		3.5728	1.4237	4.6754	1.4283	4.1964	2.4603	5.9754	2.4521	5.6031	2.8368	6.3636	2.1709	4.7127	2.1819	3.8534	3.4512	6.8538	3.4445	6.2788	3.9313	7.4491
C4	2.2713	1.4271	3.5728		4.6754	1.4237	4.1964	1.4283	5.9754	2.4603	5.6031	2.4521	6.3636	2.8368	4.7127	2.1709	3.8534	2.1819	6.8538	3.4512	6.2788	3.4445	7.4491	3.9313
C5	2.4046	3.5404	1.4237	4.6754		5.9167	2.4704	4.9666	1.4156	7.1327	2.8340	6.3637	2.4526	7.3245	1.0934	6.0703	3.4541	4.3359	2.1785	8.0785	3.9287	6.8538	3.4449	8.3784
C6	3.5404	2.4046	4.6754	1.4237	5.9167		4.9666	2.4704	7.1327	1.4156	6.3637	2.8340	7.3245	2.4526	6.0703	1.0934	4.3359	3.4541	8.0785	2.1785	6.8538	3.9287	8.3784	3.4449
C7	2.5320	2.7692	1.4283	4.1964	2.4704	4.9666		5.1511	2.8491	6.3659	1.4119	6.5037	2.4621	7.0260	3.4513	4.6792	1.0913	5.0302	3.9434	7.0866	2.1722	7.3112	3.4505	8.1193
C8	2.7692	2.5320	4.1964	1.4283	4.9666	2.4704	5.1511		6.3659	2.8491	6.5037	1.4119	7.0260	2.4621	4.6792	3.4513	5.0302	1.0913	7.0866	3.9434	7.3112	2.1722	8.1193	3.4505
C9	3.7192	4.7282	2.4603	5.9754	1.4156	7.1327	2.8491	6.3659		8.4114	2.4594	7.7686	1.4177	8.6906	2.1925	7.1490	3.9403	5.7512	1.0943	9.3103	3.4496	8.2693	2.1826	9.7557
C10	4.7282	3.7192	5.9754	2.4603	7.1327	1.4156	6.3659	2.8491	8.4114		7.7686	2.4594	8.6906	1.4177	7.1490	2.1925	5.7512	3.9403	9.3103	1.0943	8.2693	3.4496	9.7557	2.1826
C11	3.7940	4.1764	2.4521	5.6031	2.8340	6.3637	1.4119	6.5037	2.4594	7.7686		7.8771	1.4228	8.4356	3.9272	6.0118	2.1867	6.2825	3.4526	8.4621	1.0947	8.6447	2.1858	9.5294
C12	4.1764	3.7940	5.6031	2.4521	6.3637	2.8340	6.5037	1.4119	7.7686	2.4594	7.8771		8.4356	1.4228	6.0118	3.9272	6.2825	2.1867	8.4621	3.4526	8.6447	1.0947	9.5294	2.1858
C13	4.2601	4.9824	2.8368	6.3636	2.4526	7.3245	2.4621	7.0260	1.4177	8.6906	1.4228	8.4356		9.1826	3.4522	7.1262	3.4577	6.5903	2.1835	9.4814	2.1844	9.0716	1.0945	10.2725
C14	4.9824	4.2601	6.3636	2.8368	7.3245	2.4526	7.0260	2.4621	8.6906	1.4177	8.4356	1.4228	9.1826		7.1262	3.4522	6.5903	3.4577	9.4814	2.1835	9.0716	2.1844	10.2725	1.0945
H15	2.5724	3.8387	2.1709	4.7127	1.0934	6.0703	3.4513	4.6792	2.1925	7.1490	3.9272	6.0118	3.4522	7.1262		6.4094	4.3425	3.8612	2.5290	8.1638	5.0219	6.3424	4.3612	8.1291
H16	3.8387	2.5724	4.7127	2.1709	6.0703	1.0934	4.6792	3.4513	7.1490	2.1925	6.0118	3.9272	7.1262	3.4522	6.4094		3.8612	4.3425	8.1638	2.5290	6.3424	5.0219	8.1291	4.3612
H17	2.7896	2.5015	2.1819	3.8534	3.4541	4.3359	1.0913	5.0302	3.9403	5.7512	2.1867	6.2825	3.4577	6.5903	4.3425	3.8612		5.1433	5.0346	6.3548	2.5183	7.1965	4.3606	7.6664
H18	2.5015	2.7896	3.8534	2.1819	4.3359	3.4541	5.0302	1.0913	5.7512	3.9403	6.2825	2.1867	6.5903	3.4577	3.8612	4.3425	5.1433		6.3548	5.0346	7.1965	2.5183	7.6664	4.3606
H19	4.5827	5.6846	3.4512	6.8538	2.1785	8.0785	3.9434	7.0866	1.0943	9.3103	3.4526	8.4621	2.1835	9.4814	2.5290	8.1638	5.0346	6.3548		10.2473	4.3556	8.8565	2.5166	10.5229
H20	5.6846	4.5827	6.8538	3.4512	8.0785	2.1785	7.0866	3.9434	9.3103	1.0943	8.4621	3.4526	9.4814	2.1835	8.1638	2.5290	6.3548	5.0346	10.2473		8.8565	4.3556	10.5229	2.5166
H21	4.6952	4.8655	3.4445	6.2788	3.9287	6.8538	2.1722	7.3112	3.4496	8.2693	1.0947	8.6447	2.1844	9.0716	5.0219	6.3424	2.5183	7.1965	4.3556	8.8565		9.4769	2.5137	10.1562
H22	4.8655	4.6952	6.2788	3.4445	6.8538	3.9287	7.3112	2.1722	8.2693	3.4496	8.6447	1.0947	9.0716	2.1844	6.3424	5.0219	7.1965	2.5183	8.8565	4.3556	9.4769		10.1562	2.5137
H23	5.3543	6.0586	3.9313	7.4491	3.4449	8.3784	3.4505	8.1193	2.1826	9.7557	2.1858	9.5294	1.0945	10.2725	4.3612	8.1291	4.3606	7.6664	2.5166	10.5229	2.5137	10.1562		11.3633
H24	6.0586	5.3543	7.4491	3.9313	8.3784	3.4449	8.1193	3.4505	9.7557	2.1826	9.5294	2.1858	10.2725	1.0945	8.1291	4.3612	7.6664	4.3606	10.5229	2.5166	10.1562	2.5137	11.3633

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.277	N1	C3	C5	115.022
N1	C3	C7	124.932	N2	N1	C3	114.277
N2	C4	C6	115.022	N2	C4	C8	124.932
C3	C5	C9	120.115	C3	C5	H15	118.600
C3	C7	C11	119.390	C3	C7	H17	119.390
C4	C6	C10	120.115	C4	C6	H16	118.600
C4	C8	C12	119.390	C4	C8	H18	119.390
C5	C3	C7	120.047	C5	C9	C13	119.911
C5	C9	H19	119.904	C6	C4	C8	120.047
C6	C10	C14	119.911	C6	C10	H20	119.904
C7	C11	C13	120.584	C7	C11	H21	119.601
C8	C12	C14	120.584	C8	C12	H22	119.601
C9	C5	H15	121.286	C9	C13	C11	119.953
C9	C13	H23	120.089	C10	C6	H16	121.286
C10	C14	C12	119.953	C10	C14	H24	120.089
C11	C7	H17	121.220	C11	C13	H23	119.958
C12	C8	H18	121.220	C12	C14	H24	119.958
C13	C9	H19	120.185	C13	C11	H21	119.815
C14	C10	H20	120.185	C14	C12	H22	119.815

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	N	0.203
2	N	0.203
3	C	-0.451
4	C	-0.451
5	C	-0.138
6	C	-0.138
7	C	-0.277
8	C	-0.277
9	C	-0.318
10	C	-0.318
11	C	-0.286
12	C	-0.286
13	C	-0.260
14	C	-0.260
15	H	0.315
16	H	0.315
17	H	0.332
18	H	0.332
19	H	0.296
20	H	0.296
21	H	0.294
22	H	0.294
23	H	0.292
24	H	0.292

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	-64.107	5.147	0.000
y	5.147	-66.835	0.000
z	0.000	0.000	-86.803

Traceless
	x	y	z
x	12.713	5.147	0.000
y	5.147	8.619	0.000
z	0.000	0.000	-21.332

Polar
3z²-r²	-42.664
x²-y²	2.729
xy	5.147
xz	0.000
yz	0.000

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

	x	y	z
x	36.261	12.123	0.000
y	12.123	31.362	0.000
z	0.000	0.000	8.607

<r²> (average value of r²) Å²

<r²>	827.988
(<r²>)^1/2	28.775

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B3LYP/CEP-31G*

States and conformations

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All results from a given calculation for C12H10N2 (azobenzene)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)