CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-572.796610
Energy at 298.15K	-572.808039
HF Energy	-572.796610
Nuclear repulsion energy	750.749250

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3221	3108	0.00
2	A_g	3204	3092	0.00
3	A_g	3194	3082	0.00
4	A_g	3183	3072	0.00
5	A_g	3172	3061	0.00
6	A_g	1642	1585	0.00
7	A_g	1626	1569	0.00
8	A_g	1550	1496	0.00
9	A_g	1503	1451	0.00
10	A_g	1477	1425	0.00
11	A_g	1355	1307	0.00
12	A_g	1335	1288	0.00
13	A_g	1208	1166	0.00
14	A_g	1181	1140	0.00
15	A_g	1161	1121	0.00
16	A_g	1096	1058	0.00
17	A_g	1042	1005	0.00
18	A_g	1014	979	0.00
19	A_g	936	903	0.00
20	A_g	681	657	0.00
21	A_g	623	601	0.00
22	A_g	307	296	0.00
23	A_g	224	216	0.00
24	A_u	1006	971	1.86
25	A_u	978	944	0.03
26	A_u	957	923	6.21
27	A_u	872	841	0.02
28	A_u	812	783	44.93
29	A_u	712	688	53.22
30	A_u	564	544	6.94
31	A_u	418	404	0.01
32	A_u	309	298	0.67
33	A_u	65	63	1.12
34	A_u	24	23	0.03
35	B_g	1006	971	0.00
36	B_g	978	944	0.00
37	B_g	952	918	0.00
38	B_g	872	842	0.00
39	B_g	792	764	0.00
40	B_g	707	682	0.00
41	B_g	496	479	0.00
42	B_g	421	407	0.00
43	B_g	257	248	0.00
44	B_g	104	100	0.00
45	B_u	3221	3108	8.55
46	B_u	3204	3092	34.03
47	B_u	3194	3082	43.65
48	B_u	3183	3072	21.36
49	B_u	3172	3061	2.62
50	B_u	1637	1579	3.34
51	B_u	1620	1563	5.32
52	B_u	1516	1463	11.93
53	B_u	1482	1430	13.22
54	B_u	1353	1305	7.34
55	B_u	1328	1282	2.16
56	B_u	1256	1212	22.26
57	B_u	1181	1140	0.12
58	B_u	1174	1133	33.44
59	B_u	1099	1061	11.05
60	B_u	1042	1005	8.97
61	B_u	1014	978	3.10
62	B_u	836	807	0.53
63	B_u	629	607	0.61
64	B_u	544	525	6.02
65	B_u	528	510	25.26
66	B_u	86	83	1.81

Unscaled Zero Point Vibrational Energy (zpe) 41765.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 40303.5 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/6-31G(2df,p)

A	B	C
0.09157	0.00977	0.00883

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.003	0.628
N2	0.003	-0.628
C3	1.279	1.232
C4	-1.279	-1.232
C5	1.286	2.630
C6	-1.286	-2.630
C7	2.492	0.527
C8	-2.492	-0.527
C9	2.492	3.324
C10	-2.492	-3.324
C11	3.690	1.225
C12	-3.690	-1.225
C13	3.695	2.623
C14	-3.695	-2.623
H15	0.333	3.147
H16	-0.333	-3.147
H17	2.464	-0.555
H18	-2.464	0.555
H19	2.493	4.409
H20	-2.493	-4.409
H21	4.630	0.682
H22	-4.630	-0.682
H23	4.637	3.161
H24	-4.637	-3.161

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		1.2552	1.4170	2.2550	2.3812	3.5009	2.4965	2.7436	3.6732	4.6700	3.7407	4.1262	4.2016	4.9190	2.5415	3.7888	2.7360	2.4625	4.5304	5.6182	4.6327	4.8085	5.2864	5.9856
N2	1.2552		2.2550	1.4170	3.5009	2.3812	2.7436	2.4965	4.6700	3.6732	4.1262	3.7407	4.9190	4.2016	3.7888	2.5415	2.4625	2.7360	5.6182	4.5304	4.8085	4.6327	5.9856	5.2864
C3	1.4170	2.2550		3.5511	1.3979	4.6357	1.4026	4.1605	2.4183	5.9136	2.4109	5.5429	2.7878	6.2925	2.1358	4.6658	2.1443	3.8038	3.4010	6.7852	3.3954	6.2107	3.8728	7.3683
C4	2.2550	1.4170	3.5511		4.6357	1.3979	4.1605	1.4026	5.9136	2.4183	5.5429	2.4109	6.2925	2.7878	4.6658	2.1358	3.8038	2.1443	6.7852	3.4010	6.2107	3.3954	7.3683	3.8728
C5	2.3812	3.5009	1.3979	4.6357		5.8547	2.4235	4.9231	1.3910	7.0511	2.7839	6.2944	2.4085	7.2388	1.0843	5.9991	3.3956	4.2861	2.1496	7.9887	3.8690	6.7798	3.3928	8.2834
C6	3.5009	2.3812	4.6357	1.3979	5.8547		4.9231	2.4235	7.0511	1.3910	6.2944	2.7839	7.2388	2.4085	5.9991	1.0843	4.2861	3.3956	7.9887	2.1496	6.7798	3.8690	8.2834	3.3928
C7	2.4965	2.7436	1.4026	4.1605	2.4235	4.9231		5.0935	2.7969	6.2978	1.3866	6.4249	2.4166	6.9422	3.3943	4.6343	1.0825	4.9560	3.8817	7.0147	2.1436	7.2231	3.3969	8.0261
C8	2.7436	2.4965	4.1605	1.4026	4.9231	2.4235	5.0935		6.2978	2.7969	6.4249	1.3866	6.9422	2.4166	4.6343	3.3943	4.9560	1.0825	7.0147	3.8817	7.2231	2.1436	8.0261	3.3969
C9	3.6732	4.6700	2.4183	5.9136	1.3910	7.0511	2.7969	6.2978		8.3083	2.4169	7.6748	1.3926	8.5812	2.1656	7.0605	3.8792	5.6769	1.0848	9.1999	3.3984	8.1707	2.1519	9.6369
C10	4.6700	3.6732	5.9136	2.4183	7.0511	1.3910	6.2978	2.7969	8.3083		7.6748	2.4169	8.5812	1.3926	7.0605	2.1656	5.6769	3.8792	9.1999	1.0848	8.1707	3.3984	9.6369	2.1519
C11	3.7407	4.1262	2.4109	5.5429	2.7839	6.2944	1.3866	6.4249	2.4169	7.6748		7.7757	1.3979	8.3270	3.8678	5.9411	2.1612	6.1904	3.4013	8.3644	1.0852	8.5352	2.1550	9.4113
C12	4.1262	3.7407	5.5429	2.4109	6.2944	2.7839	6.4249	1.3866	7.6748	2.4169	7.7757		8.3270	1.3979	5.9411	3.8678	6.1904	2.1612	8.3644	3.4013	8.5352	1.0852	9.4113	2.1550
C13	4.2016	4.9190	2.7878	6.2925	2.4085	7.2388	2.4166	6.9422	1.3926	8.5812	1.3979	8.3270		9.0623	3.4022	7.0366	3.4079	6.4969	2.1527	9.3664	2.1539	8.9565	1.0850	10.1425
C14	4.9190	4.2016	6.2925	2.7878	7.2388	2.4085	6.9422	2.4166	8.5812	1.3926	8.3270	1.3979	9.0623		7.0366	3.4022	6.4969	3.4079	9.3664	2.1527	8.9565	2.1539	10.1425	1.0850
H15	2.5415	3.7888	2.1358	4.6658	1.0843	5.9991	3.3943	4.6343	2.1656	7.0605	3.8678	5.9411	3.4022	7.0366		6.3287	4.2714	3.8135	2.5012	8.0667	4.9529	6.2682	4.3040	8.0304
H16	3.7888	2.5415	4.6658	2.1358	5.9991	1.0843	4.6343	3.3943	7.0605	2.1656	5.9411	3.8678	7.0366	3.4022	6.3287		3.8135	4.2714	8.0667	2.5012	6.2682	4.9529	8.0304	4.3040
H17	2.7360	2.4625	2.1443	3.8038	3.3956	4.2861	1.0825	4.9560	3.8792	5.6769	2.1612	6.1904	3.4079	6.4969	4.2714	3.8135		5.0521	4.9639	6.2787	2.4939	7.0950	4.3044	7.5644
H18	2.4625	2.7360	3.8038	2.1443	4.2861	3.3956	4.9560	1.0825	5.6769	3.8792	6.1904	2.1612	6.4969	3.4079	3.8135	4.2714	5.0521		6.2787	4.9639	7.0950	2.4939	7.5644	4.3044
H19	4.5304	5.6182	3.4010	6.7852	2.1496	7.9887	3.8817	7.0147	1.0848	9.1999	3.4013	8.3644	2.1527	9.3664	2.5012	8.0667	4.9639	6.2787		10.1293	4.2956	8.7547	2.4813	10.3986
H20	5.6182	4.5304	6.7852	3.4010	7.9887	2.1496	7.0147	3.8817	9.1999	1.0848	8.3644	3.4013	9.3664	2.1527	8.0667	2.5012	6.2787	4.9639	10.1293		8.7547	4.2956	10.3986	2.4813
H21	4.6327	4.8085	3.3954	6.2107	3.8690	6.7798	2.1436	7.2231	3.3984	8.1707	1.0852	8.5352	2.1539	8.9565	4.9529	6.2682	2.4939	7.0950	4.2956	8.7547		9.3591	2.4783	10.0320
H22	4.8085	4.6327	6.2107	3.3954	6.7798	3.8690	7.2231	2.1436	8.1707	3.3984	8.5352	1.0852	8.9565	2.1539	6.2682	4.9529	7.0950	2.4939	8.7547	4.2956	9.3591		10.0320	2.4783
H23	5.2864	5.9856	3.8728	7.3683	3.3928	8.2834	3.3969	8.0261	2.1519	9.6369	2.1550	9.4113	1.0850	10.1425	4.3040	8.0304	4.3044	7.5644	2.4813	10.3986	2.4783	10.0320		11.2237
H24	5.9856	5.2864	7.3683	3.8728	8.2834	3.3928	8.0261	3.3969	9.6369	2.1519	9.4113	2.1550	10.1425	1.0850	8.0304	4.3040	7.5644	4.3044	10.3986	2.4813	10.0320	2.4783	11.2237

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.977	N1	C3	C5	115.539
N1	C3	C7	124.605	N2	N1	C3	114.977
N2	C4	C6	115.539	N2	C4	C8	124.605
C3	C5	C9	120.248	C3	C5	H15	118.183
C3	C7	C11	119.622	C3	C7	H17	118.712
C4	C6	C10	120.248	C4	C6	H16	118.183
C4	C8	C12	119.622	C4	C8	H18	118.712
C5	C3	C7	119.856	C5	C9	C13	119.826
C5	C9	H19	120.005	C6	C4	C8	119.856
C6	C10	C14	119.826	C6	C10	H20	120.005
C7	C11	C13	120.426	C7	C11	H21	119.774
C8	C12	C14	120.426	C8	C12	H22	119.774
C9	C5	H15	121.569	C9	C13	C11	120.023
C9	C13	H23	120.065	C10	C6	H16	121.569
C10	C14	C12	120.023	C10	C14	H24	120.065
C11	C7	H17	121.666	C11	C13	H23	119.912
C12	C8	H18	121.666	C12	C14	H24	119.912
C13	C9	H19	120.169	C13	C11	H21	119.801
C14	C10	H20	120.169	C14	C12	H22	119.801

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.251
2	N	-0.251
3	C	0.353
4	C	0.353
5	C	-0.154
6	C	-0.154
7	C	-0.165
8	C	-0.165
9	C	-0.096
10	C	-0.096
11	C	-0.100
12	C	-0.100
13	C	-0.108
14	C	-0.108
15	H	0.104
16	H	0.104
17	H	0.115
18	H	0.115
19	H	0.100
20	H	0.100
21	H	0.101
22	H	0.101
23	H	0.101
24	H	0.101

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	-66.513	4.796	0.000
y	4.796	-68.935	0.000
z	0.000	0.000	-84.033

Traceless
	x	y	z
x	9.971	4.796	0.000
y	4.796	6.338	0.000
z	0.000	0.000	-16.309

Polar
3z²-r²	-32.618
x²-y²	2.422
xy	4.796
xz	0.000
yz	0.000

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

	x	y	z
x	34.696	11.100	0.000
y	11.100	30.136	0.000
z	0.000	0.000	8.132

<r²> (average value of r²) Å²

<r²>	1095.414
(<r²>)^1/2	33.097

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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All results from a given calculation for C12H10N2 (azobenzene)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)