CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-572.561804
Energy at 298.15K	-572.572859
HF Energy	-572.561804
Nuclear repulsion energy	745.111760

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3138	3121	0.00
2	A_g	3123	3105	0.00
3	A_g	3112	3095	0.00
4	A_g	3101	3084	0.00
5	A_g	3091	3074	0.00
6	A_g	1574	1565	0.00
7	A_g	1557	1548	0.00
8	A_g	1468	1460	0.00
9	A_g	1449	1441	0.00
10	A_g	1393	1386	0.00
11	A_g	1327	1320	0.00
12	A_g	1294	1287	0.00
13	A_g	1172	1165	0.00
14	A_g	1153	1147	0.00
15	A_g	1115	1109	0.00
16	A_g	1065	1059	0.00
17	A_g	1009	1003	0.00
18	A_g	984	979	0.00
19	A_g	904	899	0.00
20	A_g	661	658	0.00
21	A_g	606	602	0.00
22	A_g	298	297	0.00
23	A_g	217	215	0.00
24	A_u	967	962	2.00
25	A_u	936	931	0.03
26	A_u	918	913	5.33
27	A_u	842	837	0.01
28	A_u	785	781	40.72
29	A_u	688	684	46.42
30	A_u	543	540	5.35
31	A_u	403	401	0.01
32	A_u	295	293	0.71
33	A_u	62	61	1.13
34	A_u	24	24	0.05
35	B_g	966	961	0.00
36	B_g	936	931	0.00
37	B_g	913	908	0.00
38	B_g	842	838	0.00
39	B_g	767	763	0.00
40	B_g	682	678	0.00
41	B_g	479	476	0.00
42	B_g	406	404	0.00
43	B_g	244	243	0.00
44	B_g	102	101	0.00
45	B_u	3138	3121	11.73
46	B_u	3122	3105	47.88
47	B_u	3112	3095	50.44
48	B_u	3101	3084	24.32
49	B_u	3091	3074	5.86
50	B_u	1571	1562	5.85
51	B_u	1553	1545	4.25
52	B_u	1465	1457	8.79
53	B_u	1436	1428	10.96
54	B_u	1325	1317	6.14
55	B_u	1290	1283	2.25
56	B_u	1210	1203	15.87
57	B_u	1153	1147	0.38
58	B_u	1140	1134	40.23
59	B_u	1068	1062	10.72
60	B_u	1009	1003	8.28
61	B_u	984	979	3.23
62	B_u	809	805	0.56
63	B_u	612	608	0.59
64	B_u	529	527	6.92
65	B_u	513	510	23.61
66	B_u	84	83	1.75

Unscaled Zero Point Vibrational Energy (zpe) 40461.6 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 40239.1 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 BLYP/6-31G(2df,p)

A	B	C
0.09012	0.00963	0.00870

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.004	0.639
N2	0.004	-0.639
C3	1.288	1.238
C4	-1.288	-1.238
C5	1.298	2.648
C6	-1.298	-2.648
C7	2.511	0.528
C8	-2.511	-0.528
C9	2.511	3.346
C10	-2.511	-3.346
C11	3.718	1.231
C12	-3.718	-1.231
C13	3.724	2.639
C14	-3.724	-2.639
H15	0.338	3.168
H16	-0.338	-3.168
H17	2.483	-0.561
H18	-2.483	0.561
H19	2.513	4.438
H20	-2.513	-4.438
H21	4.663	0.684
H22	-4.663	-0.684
H23	4.672	3.180
H24	-4.672	-3.180

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		1.2773	1.4240	2.2740	2.3944	3.5325	2.5177	2.7659	3.6956	4.7082	3.7683	4.1579	4.2303	4.9579	2.5520	3.8209	2.7605	2.4800	4.5569	5.6625	4.6674	4.8438	5.3218	6.0311
N2	1.2773		2.2740	1.4240	3.5325	2.3944	2.7659	2.5177	4.7082	3.6956	4.1579	3.7683	4.9579	4.2303	3.8209	2.5520	2.4800	2.7605	5.6625	4.5569	4.8438	4.6674	6.0311	5.3218
C3	1.4240	2.2740		3.5730	1.4101	4.6680	1.4146	4.1899	2.4374	5.9541	2.4299	5.5813	2.8099	6.3363	2.1504	4.6963	2.1594	3.8308	3.4259	6.8307	3.4207	6.2541	3.9017	7.4189
C4	2.2740	1.4240	3.5730		4.6680	1.4101	4.1899	1.4146	5.9541	2.4374	5.5813	2.4299	6.3363	2.8099	4.6963	2.1504	3.8308	2.1594	6.8307	3.4259	6.2541	3.4207	7.4189	3.9017
C5	2.3944	3.5325	1.4101	4.6680		5.8984	2.4427	4.9601	1.3999	7.1024	2.8044	6.3406	2.4256	7.2920	1.0911	6.0416	3.4205	4.3186	2.1628	8.0455	3.8966	6.8297	3.4158	8.3431
C6	3.5325	2.3944	4.6680	1.4101	5.8984		4.9601	2.4427	7.1024	1.3999	6.3406	2.8044	7.2920	2.4256	6.0416	1.0911	4.3186	3.4205	8.0455	2.1628	6.8297	3.8966	8.3431	3.4158
C7	2.5177	2.7659	1.4146	4.1899	2.4427	4.9601		5.1329	2.8178	6.3437	1.3959	6.4728	2.4341	6.9935	3.4188	4.6670	1.0893	4.9942	3.9094	7.0642	2.1576	7.2767	3.4203	8.0842
C8	2.7659	2.5177	4.1899	1.4146	4.9601	2.4427	5.1329		6.3437	2.8178	6.4728	1.3959	6.9935	2.4341	4.6670	3.4188	4.9942	1.0893	7.0642	3.9094	7.2767	2.1576	8.0842	3.4203
C9	3.6956	4.7082	2.4374	5.9541	1.3999	7.1024	2.8178	6.3437		8.3677	2.4352	7.7299	1.4032	8.6430	2.1805	7.1099	3.9069	5.7184	1.0916	9.2645	3.4229	8.2295	2.1670	9.7053
C10	4.7082	3.6956	5.9541	2.4374	7.1024	1.3999	6.3437	2.8178	8.3677		7.7299	2.4352	8.6430	1.4032	7.1099	2.1805	5.7184	3.9069	9.2645	1.0916	8.2295	3.4229	9.7053	2.1670
C11	3.7683	4.1579	2.4299	5.5813	2.8044	6.3406	1.3959	6.4728	2.4352	7.7299		7.8323	1.4085	8.3875	3.8951	5.9831	2.1759	6.2365	3.4260	8.4231	1.0922	8.5972	2.1702	9.4785
C12	4.1579	3.7683	5.5813	2.4299	6.3406	2.8044	6.4728	1.3959	7.7299	2.4352	7.8323		8.3875	1.4085	5.9831	3.8951	6.2365	2.1759	8.4231	3.4260	8.5972	1.0922	9.4785	2.1702
C13	4.2303	4.9579	2.8099	6.3363	2.4256	7.2920	2.4341	6.9935	1.4032	8.6430	1.4085	8.3875		9.1281	3.4262	7.0865	3.4320	6.5450	2.1682	9.4325	2.1690	9.0215	1.0918	10.2151
C14	4.9579	4.2303	6.3363	2.8099	7.2920	2.4256	6.9935	2.4341	8.6430	1.4032	8.3875	1.4085	9.1281		7.0865	3.4262	6.5450	3.4320	9.4325	2.1682	9.0215	2.1690	10.2151	1.0918
H15	2.5520	3.8209	2.1504	4.6963	1.0911	6.0416	3.4188	4.6670	2.1805	7.1099	3.8951	5.9831	3.4262	7.0865		6.3712	4.3008	3.8411	2.5180	8.1221	4.9872	6.3131	4.3338	8.0866
H16	3.8209	2.5520	4.6963	2.1504	6.0416	1.0911	4.6670	3.4188	7.1099	2.1805	5.9831	3.8951	7.0865	3.4262	6.3712		3.8411	4.3008	8.1221	2.5180	6.3131	4.9872	8.0866	4.3338
H17	2.7605	2.4800	2.1594	3.8308	3.4205	4.3186	1.0893	4.9942	3.9069	5.7184	2.1759	6.2365	3.4320	6.5450	4.3008	3.8411		5.0902	4.9984	6.3233	2.5112	7.1471	4.3341	7.6191
H18	2.4800	2.7605	3.8308	2.1594	4.3186	3.4205	4.9942	1.0893	5.7184	3.9069	6.2365	2.1759	6.5450	3.4320	3.8411	4.3008	5.0902		6.3233	4.9984	7.1471	2.5112	7.6191	4.3341
H19	4.5569	5.6625	3.4259	6.8307	2.1628	8.0455	3.9094	7.0642	1.0916	9.2645	3.4260	8.4231	2.1682	9.4325	2.5180	8.1221	4.9984	6.3233		10.1993	4.3260	8.8165	2.4993	10.4712
H20	5.6625	4.5569	6.8307	3.4259	8.0455	2.1628	7.0642	3.9094	9.2645	1.0916	8.4231	3.4260	9.4325	2.1682	8.1221	2.5180	6.3233	4.9984	10.1993		8.8165	4.3260	10.4712	2.4993
H21	4.6674	4.8438	3.4207	6.2541	3.8966	6.8297	2.1576	7.2767	3.4229	8.2295	1.0922	8.5972	2.1690	9.0215	4.9872	6.3131	2.5112	7.1471	4.3260	8.8165		9.4268	2.4954	10.1037
H22	4.8438	4.6674	6.2541	3.4207	6.8297	3.8966	7.2767	2.1576	8.2295	3.4229	8.5972	1.0922	9.0215	2.1690	6.3131	4.9872	7.1471	2.5112	8.8165	4.3260	9.4268		10.1037	2.4954
H23	5.3218	6.0311	3.9017	7.4189	3.4158	8.3431	3.4203	8.0842	2.1670	9.7053	2.1702	9.4785	1.0918	10.2151	4.3338	8.0866	4.3341	7.6191	2.4993	10.4712	2.4954	10.1037		11.3031
H24	6.0311	5.3218	7.4189	3.9017	8.3431	3.4158	8.0842	3.4203	9.7053	2.1670	9.4785	2.1702	10.2151	1.0918	8.0866	4.3338	7.6191	4.3341	10.4712	2.4993	10.1037	2.4954	11.3031

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.560	N1	C3	C5	115.310
N1	C3	C7	124.983	N2	N1	C3	114.560
N2	C4	C6	115.310	N2	C4	C8	124.983
C3	C5	C9	120.316	C3	C5	H15	118.012
C3	C7	C11	119.670	C3	C7	H17	118.599
C4	C6	C10	120.316	C4	C6	H16	118.012
C4	C8	C12	119.670	C4	C8	H18	118.599
C5	C3	C7	119.707	C5	C9	C13	119.842
C5	C9	H19	119.960	C6	C4	C8	119.707
C6	C10	C14	119.842	C6	C10	H20	119.960
C7	C11	C13	120.449	C7	C11	H21	119.772
C8	C12	C14	120.449	C8	C12	H22	119.772
C9	C5	H15	121.672	C9	C13	C11	120.016
C9	C13	H23	120.069	C10	C6	H16	121.672
C10	C14	C12	120.016	C10	C14	H24	120.069
C11	C7	H17	121.731	C11	C13	H23	119.915
C12	C8	H18	121.731	C12	C14	H24	119.915
C13	C9	H19	120.198	C13	C11	H21	119.779
C14	C10	H20	120.198	C14	C12	H22	119.779

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.251
2	N	-0.251
3	C	0.365
4	C	0.365
5	C	-0.134
6	C	-0.134
7	C	-0.146
8	C	-0.146
9	C	-0.071
10	C	-0.071
11	C	-0.076
12	C	-0.076
13	C	-0.087
14	C	-0.087
15	H	0.078
16	H	0.078
17	H	0.090
18	H	0.090
19	H	0.077
20	H	0.077
21	H	0.077
22	H	0.077
23	H	0.077
24	H	0.077

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	-67.002	5.015	0.000
y	5.015	-69.611	0.000
z	0.000	0.000	-83.885

Traceless
	x	y	z
x	9.746	5.015	0.000
y	5.015	5.832	0.000
z	0.000	0.000	-15.578

Polar
3z²-r²	-31.156
x²-y²	2.609
xy	5.015
xz	0.000
yz	0.000

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

	x	y	z
x	37.780	12.895	0.000
y	12.895	32.063	0.000
z	0.000	0.000	8.179

<r²> (average value of r²) Å²

<r²>	1110.959
(<r²>)^1/2	33.331

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

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

States and conformations

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All results from a given calculation for C12H10N2 (azobenzene)

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

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)