CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-572.661971
Energy at 298.15K	-572.673008
HF Energy	-572.661971
Nuclear repulsion energy	744.570024

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3130	3122	0.00
2	A_g	3112	3105	0.00
3	A_g	3101	3094	0.00
4	A_g	3089	3082	0.00
5	A_g	3079	3071	0.00
6	A_g	1580	1577	0.00
7	A_g	1564	1560	0.00
8	A_g	1475	1471	0.00
9	A_g	1457	1453	0.00
10	A_g	1395	1392	0.00
11	A_g	1323	1319	0.00
12	A_g	1305	1302	0.00
13	A_g	1174	1171	0.00
14	A_g	1157	1154	0.00
15	A_g	1115	1112	0.00
16	A_g	1067	1064	0.00
17	A_g	1011	1008	0.00
18	A_g	988	985	0.00
19	A_g	905	903	0.00
20	A_g	666	665	0.00
21	A_g	612	611	0.00
22	A_g	299	298	0.00
23	A_g	217	216	0.00
24	A_u	968	965	1.79
25	A_u	942	939	0.00
26	A_u	913	911	8.21
27	A_u	826	824	0.03
28	A_u	772	770	58.48
29	A_u	680	679	84.20
30	A_u	538	537	13.05
31	A_u	404	403	0.00
32	A_u	295	294	0.54
33	A_u	61	61	1.51
34	A_u	21	21	0.04
35	B_g	967	965	0.00
36	B_g	942	940	0.00
37	B_g	908	906	0.00
38	B_g	827	825	0.00
39	B_g	754	753	0.00
40	B_g	676	674	0.00
41	B_g	474	472	0.00
42	B_g	408	407	0.00
43	B_g	243	243	0.00
44	B_g	104	104	0.00
45	B_u	3130	3122	13.36
46	B_u	3112	3104	58.14
47	B_u	3101	3093	85.69
48	B_u	3089	3082	37.94
49	B_u	3079	3071	5.73
50	B_u	1578	1574	6.16
51	B_u	1560	1556	4.35
52	B_u	1472	1468	11.11
53	B_u	1444	1441	12.90
54	B_u	1323	1319	6.89
55	B_u	1301	1298	2.54
56	B_u	1206	1203	13.93
57	B_u	1157	1154	0.37
58	B_u	1143	1140	41.65
59	B_u	1072	1069	14.57
60	B_u	1010	1007	13.97
61	B_u	988	986	3.01
62	B_u	810	808	0.80
63	B_u	618	616	0.44
64	B_u	534	533	7.86
65	B_u	514	513	24.04
66	B_u	86	86	1.87

Unscaled Zero Point Vibrational Energy (zpe) 40437.1 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 40336.0 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 BLYP/6-311G*

A	B	C
0.09015	0.00960	0.00868

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.001	0.638
N2	0.001	-0.638
C3	1.292	1.239
C4	-1.292	-1.239
C5	1.303	2.649
C6	-1.303	-2.649
C7	2.517	0.530
C8	-2.517	-0.530
C9	2.517	3.348
C10	-2.517	-3.348
C11	3.723	1.232
C12	-3.723	-1.232
C13	3.729	2.641
C14	-3.729	-2.641
H15	0.344	3.171
H16	-0.344	-3.171
H17	2.491	-0.559
H18	-2.491	0.559
H19	2.518	4.439
H20	-2.518	-4.439
H21	4.669	0.685
H22	-4.669	-0.685
H23	4.678	3.182
H24	-4.678	-3.182

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	1.4257	2.2776	2.3972	3.5353	2.5198	2.7737	3.6989	4.7128	3.7713	4.1658	4.2341	4.9650	2.5569	3.8240	2.7639	2.4912	4.5605	5.6667	4.6702	4.8523	5.3260	6.0389
N2	1.2751		2.2776	1.4257	3.5353	2.3972	2.7737	2.5198	4.7128	3.6989	4.1658	3.7713	4.9650	4.2341	3.8240	2.5569	2.4912	2.7639	5.6667	4.5605	4.8523	4.6702	6.0389	5.3260
C3	1.4257	2.2776		3.5798	1.4106	4.6744	1.4150	4.1994	2.4386	5.9615	2.4314	5.5911	2.8119	6.3455	2.1522	4.7036	2.1607	3.8433	3.4275	6.8379	3.4222	6.2641	3.9042	7.4288
C4	2.2776	1.4257	3.5798		4.6744	1.4106	4.1994	1.4150	5.9615	2.4386	5.5911	2.4314	6.3455	2.8119	4.7036	2.1522	3.8433	2.1607	6.8379	3.4275	6.2641	3.4222	7.4288	3.9042
C5	2.3972	3.5353	1.4106	4.6744		5.9046	2.4423	4.9696	1.4004	7.1099	2.8048	6.3506	2.4265	7.3013	1.0913	6.0489	3.4211	4.3314	2.1636	8.0528	3.8973	6.8400	3.4170	8.3533
C6	3.5353	2.3972	4.6744	1.4106	5.9046		4.9696	2.4423	7.1099	1.4004	6.3506	2.8048	7.3013	2.4265	6.0489	1.0913	4.3314	3.4211	8.0528	2.1636	6.8400	3.8973	8.3533	3.4170
C7	2.5198	2.7737	1.4150	4.1994	2.4423	4.9696		5.1439	2.8174	6.3538	1.3961	6.4842	2.4345	7.0049	3.4197	4.6780	1.0893	5.0076	3.9094	7.0741	2.1581	7.2880	3.4214	8.0960
C8	2.7737	2.5198	4.1994	1.4150	4.9696	2.4423	5.1439		6.3538	2.8174	6.4842	1.3961	7.0049	2.4345	4.6780	3.4197	5.0076	1.0893	7.0741	3.9094	7.2880	2.1581	8.0960	3.4214
C9	3.6989	4.7128	2.4386	5.9615	1.4004	7.1099	2.8174	6.3538		8.3761	2.4351	7.7404	1.4033	8.6530	2.1795	7.1188	3.9065	5.7316	1.0920	9.2728	3.4234	8.2403	2.1675	9.7161
C10	4.7128	3.6989	5.9615	2.4386	7.1099	1.4004	6.3538	2.8174	8.3761		7.7404	2.4351	8.6530	1.4033	7.1188	2.1795	5.7316	3.9065	9.2728	1.0920	8.2403	3.4234	9.7161	2.1675
C11	3.7713	4.1658	2.4314	5.5911	2.8048	6.3506	1.3961	6.4842	2.4351	7.7404		7.8440	1.4087	8.3991	3.8957	5.9947	2.1744	6.2505	3.4262	8.4334	1.0926	8.6089	2.1712	9.4906
C12	4.1658	3.7713	5.5911	2.4314	6.3506	2.8048	6.4842	1.3961	7.7404	2.4351	7.8440		8.3991	1.4087	5.9947	3.8957	6.2505	2.1744	8.4334	3.4262	8.6089	1.0926	9.4906	2.1712
C13	4.2341	4.9650	2.8119	6.3455	2.4265	7.3013	2.4345	7.0049	1.4033	8.6530	1.4087	8.3991		9.1395	3.4262	7.0975	3.4313	6.5593	2.1683	9.4425	2.1697	9.0333	1.0923	10.2271
C14	4.9650	4.2341	6.3455	2.8119	7.3013	2.4265	7.0049	2.4345	8.6530	1.4033	8.3991	1.4087	9.1395		7.0975	3.4262	6.5593	3.4313	9.4425	2.1683	9.0333	2.1697	10.2271	1.0923
H15	2.5569	3.8240	2.1522	4.7036	1.0913	6.0489	3.4197	4.6780	2.1795	7.1188	3.8957	5.9947	3.4262	7.0975		6.3794	4.3035	3.8550	2.5166	8.1309	4.9882	6.3252	4.3336	8.0987
H16	3.8240	2.5569	4.7036	2.1522	6.0489	1.0913	4.6780	3.4197	7.1188	2.1795	5.9947	3.8957	7.0975	3.4262	6.3794		3.8550	4.3035	8.1309	2.5166	6.3252	4.9882	8.0987	4.3336
H17	2.7639	2.4912	2.1607	3.8433	3.4211	4.3314	1.0893	5.0076	3.9065	5.7316	2.1744	6.2505	3.4313	6.5593	4.3035	3.8550		5.1054	4.9985	6.3360	2.5088	7.1611	4.3338	7.6337
H18	2.4912	2.7639	3.8433	2.1607	4.3314	3.4211	5.0076	1.0893	5.7316	3.9065	6.2505	2.1744	6.5593	3.4313	3.8550	4.3035	5.1054		6.3360	4.9985	7.1611	2.5088	7.6337	4.3338
H19	4.5605	5.6667	3.4275	6.8379	2.1636	8.0528	3.9094	7.0741	1.0920	9.2728	3.4262	8.4334	2.1683	9.4425	2.5166	8.1309	4.9985	6.3360		10.2076	4.3267	8.8272	2.4992	10.4820
H20	5.6667	4.5605	6.8379	3.4275	8.0528	2.1636	7.0741	3.9094	9.2728	1.0920	8.4334	3.4262	9.4425	2.1683	8.1309	2.5166	6.3360	4.9985	10.2076		8.8272	4.3267	10.4820	2.4992
H21	4.6702	4.8523	3.4222	6.2641	3.8973	6.8400	2.1581	7.2880	3.4234	8.2403	1.0926	8.6089	2.1697	9.0333	4.9882	6.3252	2.5088	7.1611	4.3267	8.8272		9.4385	2.4969	10.1158
H22	4.8523	4.6702	6.2641	3.4222	6.8400	3.8973	7.2880	2.1581	8.2403	3.4234	8.6089	1.0926	9.0333	2.1697	6.3252	4.9882	7.1611	2.5088	8.8272	4.3267	9.4385		10.1158	2.4969
H23	5.3260	6.0389	3.9042	7.4288	3.4170	8.3533	3.4214	8.0960	2.1675	9.7161	2.1712	9.4906	1.0923	10.2271	4.3336	8.0987	4.3338	7.6337	2.4992	10.4820	2.4969	10.1158		11.3156
H24	6.0389	5.3260	7.4288	3.9042	8.3533	3.4170	8.0960	3.4214	9.7161	2.1675	9.4906	2.1712	10.2271	1.0923	8.0987	4.3336	7.6337	4.3338	10.4820	2.4992	10.1158	2.4969	11.3156

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.874	N1	C3	C5	115.382
N1	C3	C7	125.003	N2	N1	C3	114.874
N2	C4	C6	115.382	N2	C4	C8	125.003
C3	C5	C9	120.348	C3	C5	H15	118.121
C3	C7	C11	119.744	C3	C7	H17	118.690
C4	C6	C10	120.348	C4	C6	H16	118.121
C4	C8	C12	119.744	C4	C8	H18	118.690
C5	C3	C7	119.615	C5	C9	C13	119.867
C5	C9	H19	119.969	C6	C4	C8	119.615
C6	C10	C14	119.867	C6	C10	H20	119.969
C7	C11	C13	120.441	C7	C11	H21	119.764
C8	C12	C14	120.441	C8	C12	H22	119.764
C9	C5	H15	121.531	C9	C13	C11	119.985
C9	C13	H23	120.063	C10	C6	H16	121.531
C10	C14	C12	119.985	C10	C14	H24	120.063
C11	C7	H17	121.566	C11	C13	H23	119.952
C12	C8	H18	121.566	C12	C14	H24	119.952
C13	C9	H19	120.164	C13	C11	H21	119.795
C14	C10	H20	120.164	C14	C12	H22	119.795

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.191
2	N	-0.191
3	C	0.115
4	C	0.115
5	C	-0.172
6	C	-0.172
7	C	-0.154
8	C	-0.154
9	C	-0.175
10	C	-0.175
11	C	-0.176
12	C	-0.176
13	C	-0.167
14	C	-0.167
15	H	0.183
16	H	0.183
17	H	0.192
18	H	0.192
19	H	0.181
20	H	0.181
21	H	0.182
22	H	0.182
23	H	0.181
24	H	0.181

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	-67.009	5.442	0.000
y	5.442	-69.959	0.000
z	0.000	0.000	-87.154

Traceless
	x	y	z
x	11.548	5.442	0.000
y	5.442	7.122	0.000
z	0.000	0.000	-18.670

Polar
3z²-r²	-37.340
x²-y²	2.951
xy	5.442
xz	0.000
yz	0.000

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

	x	y	z
x	38.454	12.910	0.000
y	12.910	32.760	0.000
z	0.000	0.000	8.503

<r²> (average value of r²) Å²

<r²>	1114.460
(<r²>)^1/2	33.384

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: BLYP/6-311G*

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: BLYP/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)