CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-572.633355
Energy at 298.15K	-572.644724
HF Energy	-572.633355
Nuclear repulsion energy	754.484287

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3238	3109	0.00
2	A_g	3227	3099	0.00
3	A_g	3218	3089	0.00
4	A_g	3207	3079	0.00
5	A_g	3197	3069	0.00
6	A_g	1679	1612	0.00
7	A_g	1661	1595	0.00
8	A_g	1598	1535	0.00
9	A_g	1513	1453	0.00
10	A_g	1493	1433	0.00
11	A_g	1382	1327	0.00
12	A_g	1330	1277	0.00
13	A_g	1220	1171	0.00
14	A_g	1179	1132	0.00
15	A_g	1163	1117	0.00
16	A_g	1090	1046	0.00
17	A_g	1046	1004	0.00
18	A_g	1018	978	0.00
19	A_g	945	907	0.00
20	A_g	678	651	0.00
21	A_g	617	592	0.00
22	A_g	303	291	0.00
23	A_g	212	204	0.00
24	A_u	1022	981	0.76
25	A_u	1005	965	0.00
26	A_u	966	928	9.24
27	A_u	867	833	0.05
28	A_u	806	774	64.11
29	A_u	709	681	86.78
30	A_u	561	539	15.00
31	A_u	416	399	0.01
32	A_u	308	296	0.60
33	A_u	64	61	1.43
34	A_u	20	19	0.03
35	B_g	1022	981	0.00
36	B_g	1006	966	0.00
37	B_g	961	923	0.00
38	B_g	869	834	0.00
39	B_g	786	755	0.00
40	B_g	703	675	0.00
41	B_g	490	471	0.00
42	B_g	419	402	0.00
43	B_g	256	245	0.00
44	B_g	98	95	0.00
45	B_u	3238	3109	11.07
46	B_u	3227	3098	33.20
47	B_u	3217	3089	36.02
48	B_u	3207	3079	18.43
49	B_u	3197	3069	2.18
50	B_u	1671	1604	2.13
51	B_u	1654	1588	4.89
52	B_u	1526	1465	13.18
53	B_u	1493	1433	14.80
54	B_u	1378	1323	8.94
55	B_u	1325	1272	1.49
56	B_u	1274	1224	22.50
57	B_u	1180	1133	0.29
58	B_u	1165	1119	27.08
59	B_u	1096	1052	16.10
60	B_u	1044	1002	18.19
61	B_u	1017	976	4.51
62	B_u	844	810	0.86
63	B_u	624	599	0.80
64	B_u	539	518	1.66
65	B_u	525	504	26.87
66	B_u	56	54	1.75

Unscaled Zero Point Vibrational Energy (zpe) 42032.8 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 40355.7 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 B1B95/6-311G**

A	B	C
0.09234	0.00988	0.00892

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.005	0.622
N2	0.005	-0.622
C3	1.271	1.227
C4	-1.271	-1.227
C5	1.276	2.617
C6	-1.276	-2.617
C7	2.476	0.524
C8	-2.476	-0.524
C9	2.476	3.309
C10	-2.476	-3.309
C11	3.669	1.219
C12	-3.669	-1.219
C13	3.673	2.611
C14	-3.673	-2.611
H15	0.324	3.131
H16	-0.324	-3.131
H17	2.447	-0.556
H18	-2.447	0.556
H19	2.477	4.391
H20	-2.477	-4.391
H21	4.606	0.677
H22	-4.606	-0.677
H23	4.613	3.147
H24	-4.613	-3.147

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		1.2444	1.4119	2.2402	2.3709	3.4796	2.4830	2.7231	3.6571	4.6429	3.7224	4.1000	4.1817	4.8892	2.5303	3.7667	2.7210	2.4428	4.5126	5.5891	4.6117	4.7806	5.2637	5.9531
N2	1.2444		2.2402	1.4119	3.4796	2.3709	2.7231	2.4830	4.6429	3.6571	4.1000	3.7224	4.8892	4.1817	3.7667	2.5303	2.4428	2.7210	5.5891	4.5126	4.7806	4.6117	5.9531	5.2637
C3	1.4119	2.2402		3.5320	1.3908	4.6106	1.3950	4.1349	2.4060	5.8826	2.3983	5.5115	2.7729	6.2582	2.1270	4.6400	2.1358	3.7779	3.3864	6.7526	3.3804	6.1773	3.8551	7.3312
C4	2.2402	1.4119	3.5320		4.6106	1.3908	4.1349	1.3950	5.8826	2.4060	5.5115	2.3983	6.2582	2.7729	4.6400	2.1270	3.7779	2.1358	6.7526	3.3864	6.1773	3.3804	7.3312	3.8551
C5	2.3709	3.4796	1.3908	4.6106		5.8231	2.4131	4.8926	1.3852	7.0138	2.7720	6.2579	2.3978	7.1988	1.0817	5.9666	3.3827	4.2555	2.1420	7.9495	3.8543	6.7414	3.3794	8.2405
C6	3.4796	2.3709	4.6106	1.3908	5.8231		4.8926	2.4131	7.0138	1.3852	6.2579	2.7720	7.1988	2.3978	5.9666	1.0817	4.2555	3.3827	7.9495	2.1420	6.7414	3.8543	8.2405	3.3794
C7	2.4830	2.7231	1.3950	4.1349	2.4131	4.8926		5.0609	2.7852	6.2614	1.3808	6.3868	2.4061	6.9017	3.3807	4.6036	1.0801	4.9231	3.8671	6.9771	2.1359	7.1828	3.3839	7.9829
C8	2.7231	2.4830	4.1349	1.3950	4.8926	2.4131	5.0609		6.2614	2.7852	6.3868	1.3808	6.9017	2.4061	4.6036	3.3807	4.9231	1.0801	6.9771	3.8671	7.1828	2.1359	7.9829	3.3839
C9	3.6571	4.6429	2.4060	5.8826	1.3852	7.0138	2.7852	6.2614		8.2652	2.4069	7.6325	1.3864	8.5353	2.1594	7.0221	3.8650	5.6405	1.0819	9.1550	3.3860	8.1265	2.1437	9.5882
C10	4.6429	3.6571	5.8826	2.4060	7.0138	1.3852	6.2614	2.7852	8.2652		7.6325	2.4069	8.5353	1.3864	7.0221	2.1594	5.6405	3.8650	9.1550	1.0819	8.1265	3.3860	9.5882	2.1437
C11	3.7224	4.1000	2.3983	5.5115	2.7720	6.2579	1.3808	6.3868	2.4069	7.6325		7.7319	1.3919	8.2808	3.8533	5.9042	2.1544	6.1520	3.3889	8.3207	1.0823	8.4893	2.1472	9.3623
C12	4.1000	3.7224	5.5115	2.3983	6.2579	2.7720	6.3868	1.3808	7.6325	2.4069	7.7319		8.2808	1.3919	5.9042	3.8533	6.1520	2.1544	8.3207	3.3889	8.4893	1.0823	9.3623	2.1472
C13	4.1817	4.8892	2.7729	6.2582	2.3978	7.1988	2.4061	6.9017	1.3864	8.5353	1.3919	8.2808		9.0130	3.3899	6.9958	3.3956	6.4563	2.1451	9.3190	2.1466	8.9083	1.0822	10.0904
C14	4.8892	4.1817	6.2582	2.7729	7.1988	2.3978	6.9017	2.4061	8.5353	1.3864	8.2808	1.3919	9.0130		6.9958	3.3899	6.4563	3.3956	9.3190	2.1451	8.9083	2.1466	10.0904	1.0822
H15	2.5303	3.7667	2.1270	4.6400	1.0817	5.9666	3.3807	4.6036	2.1594	7.0221	3.8533	5.9042	3.3899	6.9958		6.2954	4.2549	3.7828	2.4946	8.0263	4.9356	6.2293	4.2896	7.9866
H16	3.7667	2.5303	4.6400	2.1270	5.9666	1.0817	4.6036	3.3807	7.0221	2.1594	5.9042	3.8533	6.9958	3.3899	6.2954		3.7828	4.2549	8.0263	2.4946	6.2293	4.9356	7.9866	4.2896
H17	2.7210	2.4428	2.1358	3.7779	3.3827	4.2555	1.0801	4.9231	3.8650	5.6405	2.1544	6.1520	3.3956	6.4563	4.2549	3.7828		5.0194	4.9469	6.2412	2.4861	7.0544	4.2899	7.5210
H18	2.4428	2.7210	3.7779	2.1358	4.2555	3.3827	4.9231	1.0801	5.6405	3.8650	6.1520	2.1544	6.4563	3.3956	3.7828	4.2549	5.0194		6.2412	4.9469	7.0544	2.4861	7.5210	4.2899
H19	4.5126	5.5891	3.3864	6.7526	2.1420	7.9495	3.8671	6.9771	1.0819	9.1550	3.3889	8.3207	2.1451	9.3190	2.4946	8.0263	4.9469	6.2412		10.0824	4.2808	8.7092	2.4722	10.3483
H20	5.5891	4.5126	6.7526	3.3864	7.9495	2.1420	6.9771	3.8671	9.1550	1.0819	8.3207	3.3889	9.3190	2.1451	8.0263	2.4946	6.2412	4.9469	10.0824		8.7092	4.2808	10.3483	2.4722
H21	4.6117	4.7806	3.3804	6.1773	3.8543	6.7414	2.1359	7.1828	3.3860	8.1265	1.0823	8.4893	2.1466	8.9083	4.9356	6.2293	2.4861	7.0544	4.2808	8.7092		9.3111	2.4699	9.9809
H22	4.7806	4.6117	6.1773	3.3804	6.7414	3.8543	7.1828	2.1359	8.1265	3.3860	8.4893	1.0823	8.9083	2.1466	6.2293	4.9356	7.0544	2.4861	8.7092	4.2808	9.3111		9.9809	2.4699
H23	5.2637	5.9531	3.8551	7.3312	3.3794	8.2405	3.3839	7.9829	2.1437	9.5882	2.1472	9.3623	1.0822	10.0904	4.2896	7.9866	4.2899	7.5210	2.4722	10.3483	2.4699	9.9809		11.1688
H24	5.9531	5.2637	7.3312	3.8551	8.2405	3.3794	7.9829	3.3839	9.5882	2.1437	9.3623	2.1472	10.0904	1.0822	7.9866	4.2896	7.5210	4.2899	10.3483	2.4722	9.9809	2.4699	11.1688

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.845	N1	C3	C5	115.546
N1	C3	C7	124.409	N2	N1	C3	114.845
N2	C4	C6	115.546	N2	C4	C8	124.409
C3	C5	C9	120.162	C3	C5	H15	118.150
C3	C7	C11	119.537	C3	C7	H17	118.747
C4	C6	C10	120.162	C4	C6	H16	118.150
C4	C8	C12	119.537	C4	C8	H18	118.747
C5	C3	C7	120.045	C5	C9	C13	119.793
C5	C9	H19	120.012	C6	C4	C8	120.045
C6	C10	C14	119.793	C6	C10	H20	120.012
C7	C11	C13	120.397	C7	C11	H21	119.769
C8	C12	C14	120.397	C8	C12	H22	119.769
C9	C5	H15	121.687	C9	C13	C11	120.066
C9	C13	H23	120.033	C10	C6	H16	121.687
C10	C14	C12	120.066	C10	C14	H24	120.033
C11	C7	H17	121.715	C11	C13	H23	119.902
C12	C8	H18	121.715	C12	C14	H24	119.902
C13	C9	H19	120.195	C13	C11	H21	119.834
C14	C10	H20	120.195	C14	C12	H22	119.834

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.219
2	N	-0.219
3	C	0.034
4	C	0.034
5	C	-0.062
6	C	-0.062
7	C	-0.018
8	C	-0.018
9	C	-0.109
10	C	-0.109
11	C	-0.116
12	C	-0.116
13	C	-0.093
14	C	-0.093
15	H	0.118
16	H	0.118
17	H	0.129
18	H	0.129
19	H	0.112
20	H	0.112
21	H	0.113
22	H	0.113
23	H	0.113
24	H	0.113

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	-66.056	4.897	0.000
y	4.897	-68.504	0.000
z	0.000	0.000	-86.323

Traceless
	x	y	z
x	11.357	4.897	0.000
y	4.897	7.686	0.000
z	0.000	0.000	-19.043

Polar
3z²-r²	-38.086
x²-y²	2.448
xy	4.897
xz	0.000
yz	0.000

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

	x	y	z
x	33.928	10.328	0.000
y	10.328	29.899	0.000
z	0.000	0.000	8.604

<r²> (average value of r²) Å²

<r²>	1084.349
(<r²>)^1/2	32.929

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)