CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-569.332782
Energy at 298.15K	-569.344556
HF Energy	-569.332782
Nuclear repulsion energy	751.231676

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3268	3127	0.00
2	A_g	3262	3120	0.00
3	A_g	3249	3108	0.00
4	A_g	3238	3098	0.00
5	A_g	3227	3087	0.00
6	A_g	1653	1582	0.00
7	A_g	1638	1567	0.00
8	A_g	1542	1475	0.00
9	A_g	1520	1454	0.00
10	A_g	1414	1353	0.00
11	A_g	1372	1312	0.00
12	A_g	1359	1300	0.00
13	A_g	1238	1185	0.00
14	A_g	1230	1177	0.00
15	A_g	1163	1112	0.00
16	A_g	1120	1072	0.00
17	A_g	1062	1016	0.00
18	A_g	1042	997	0.00
19	A_g	933	892	0.00
20	A_g	699	669	0.00
21	A_g	645	617	0.00
22	A_g	304	290	0.00
23	A_g	225	215	0.00
24	A_u	1077	1031	5.67
25	A_u	1050	1005	0.02
26	A_u	1009	966	15.78
27	A_u	899	860	0.00
28	A_u	839	802	58.93
29	A_u	741	709	134.20
30	A_u	577	552	19.94
31	A_u	433	414	0.00
32	A_u	315	302	0.71
33	A_u	67	64	1.66
34	A_u	38	36	0.07
35	B_g	1075	1029	0.00
36	B_g	1051	1005	0.00
37	B_g	1003	960	0.00
38	B_g	900	861	0.00
39	B_g	819	783	0.00
40	B_g	738	706	0.00
41	B_g	513	491	0.00
42	B_g	437	418	0.00
43	B_g	280	268	0.00
44	B_g	133	127	0.00
45	B_u	3268	3127	11.98
46	B_u	3261	3120	13.86
47	B_u	3249	3108	28.24
48	B_u	3238	3098	14.74
49	B_u	3227	3087	1.28
50	B_u	1654	1582	1.10
51	B_u	1636	1565	7.14
52	B_u	1546	1479	28.50
53	B_u	1513	1447	18.22
54	B_u	1381	1321	5.18
55	B_u	1355	1297	6.50
56	B_u	1261	1206	5.14
57	B_u	1230	1177	0.42
58	B_u	1208	1155	49.85
59	B_u	1123	1074	16.58
60	B_u	1060	1014	16.97
61	B_u	1042	997	0.73
62	B_u	844	807	0.52
63	B_u	651	623	0.51
64	B_u	558	534	10.42
65	B_u	530	507	21.80
66	B_u	67	64	1.70

Unscaled Zero Point Vibrational Energy (zpe) 42648.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 40801.4 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 B1B95/3-21G

A	B	C
0.09175	0.00978	0.00884

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.020	0.640
N2	0.020	-0.640
C3	1.261	1.259
C4	-1.261	-1.259
C5	1.266	2.653
C6	-1.266	-2.653
C7	2.468	0.558
C8	-2.468	-0.558
C9	2.468	3.346
C10	-2.468	-3.346
C11	3.667	1.250
C12	-3.667	-1.250
C13	3.671	2.646
C14	-3.671	-2.646
H15	0.314	3.164
H16	-0.314	-3.164
H17	2.426	-0.521
H18	-2.426	0.521
H19	2.469	4.428
H20	-2.469	-4.428
H21	4.604	0.709
H22	-4.604	-0.709
H23	4.610	3.184
H24	-4.610	-3.184

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		1.2810	1.4232	2.2692	2.3883	3.5206	2.4899	2.7257	3.6764	4.6783	3.7376	4.1080	4.2009	4.9121	2.5454	3.8151	2.7081	2.4091	4.5325	5.6288	4.6246	4.7781	5.2826	5.9738
N2	1.2810		2.2692	1.4232	3.5206	2.3883	2.7257	2.4899	4.6783	3.6764	4.1080	3.7376	4.9121	4.2009	3.8151	2.5454	2.4091	2.7081	5.6288	4.5325	4.7781	4.6246	5.9738	5.2826
C3	1.4232	2.2692		3.5649	1.3932	4.6574	1.3962	4.1489	2.4109	5.9266	2.4061	5.5308	2.7802	6.2913	2.1270	4.6951	2.1279	3.7607	3.3908	6.8016	3.3878	6.1866	3.8620	7.3628
C4	2.2692	1.4232	3.5649		4.6574	1.3932	4.1489	1.3962	5.9266	2.4109	5.5308	2.4061	6.2913	2.7802	4.6951	2.1270	3.7607	2.1279	6.8016	3.3908	6.1866	3.3878	7.3628	3.8620
C5	2.3883	3.5206	1.3932	4.6574		5.8785	2.4154	4.9246	1.3883	7.0663	2.7812	6.2903	2.4051	7.2422	1.0807	6.0269	3.3794	4.2632	2.1446	8.0053	3.8630	6.7641	3.3859	8.2816
C6	3.5206	2.3883	4.6574	1.3932	5.8785		4.9246	2.4154	7.0663	1.3883	6.2903	2.7812	7.2422	2.4051	6.0269	1.0807	4.2632	3.3794	8.0053	2.1446	6.7641	3.8630	8.2816	3.3859
C7	2.4899	2.7257	1.3962	4.1489	2.4154	4.9246		5.0613	2.7885	6.2941	1.3844	6.3966	2.4098	6.9251	3.3813	4.6464	1.0799	4.8948	3.8699	7.0170	2.1409	7.1849	3.3882	8.0062
C8	2.7257	2.4899	4.1489	1.3962	4.9246	2.4154	5.0613		6.2941	2.7885	6.3966	1.3844	6.9251	2.4098	4.6464	3.3813	4.8948	1.0799	7.0170	3.8699	7.1849	2.1409	8.0062	3.3882
C9	3.6764	4.6783	2.4109	5.9266	1.3883	7.0663	2.7885	6.2941		8.3166	2.4150	7.6665	1.3915	8.5792	2.1626	7.0795	3.8678	5.6515	1.0814	9.2097	3.3939	8.1524	2.1476	9.6303
C10	4.6783	3.6764	5.9266	2.4109	7.0663	1.3883	6.2941	2.7885	8.3166		7.6665	2.4150	8.5792	1.3915	7.0795	2.1626	5.6515	3.8678	9.2097	1.0814	8.1524	3.3939	9.6303	2.1476
C11	3.7376	4.1080	2.4061	5.5308	2.7812	6.2903	1.3844	6.3966	2.4150	7.6665		7.7491	1.3962	8.3085	3.8614	5.9437	2.1628	6.1371	3.3961	8.3604	1.0818	8.5001	2.1510	9.3898
C12	4.1080	3.7376	5.5308	2.4061	6.2903	2.7812	6.3966	1.3844	7.6665	2.4150	7.7491		8.3085	1.3962	5.9437	3.8614	6.1371	2.1628	8.3604	3.3961	8.5001	1.0818	9.3898	2.1510
C13	4.2009	4.9121	2.7802	6.2913	2.4051	7.2422	2.4098	6.9251	1.3915	8.5792	1.3962	8.3085		9.0505	3.3970	7.0449	3.4032	6.4568	2.1489	9.3672	2.1506	8.9291	1.0818	10.1270
C14	4.9121	4.2009	6.2913	2.7802	7.2422	2.4051	6.9251	2.4098	8.5792	1.3915	8.3085	1.3962	9.0505		7.0449	3.3970	6.4568	3.4032	9.3672	2.1489	8.9291	2.1506	10.1270	1.0818
H15	2.5454	3.8151	2.1270	4.6951	1.0807	6.0269	3.3813	4.6464	2.1626	7.0795	3.8614	5.9437	3.3970	7.0449		6.3583	4.2475	3.8064	2.4991	8.0854	4.9432	6.2591	4.2963	8.0329
H16	3.8151	2.5454	4.6951	2.1270	6.0269	1.0807	4.6464	3.3813	7.0795	2.1626	5.9437	3.8614	7.0449	3.3970	6.3583		3.8064	4.2475	8.0854	2.4991	6.2591	4.9432	8.0329	4.2963
H17	2.7081	2.4091	2.1279	3.7607	3.3794	4.2632	1.0799	4.8948	3.8678	5.6515	2.1628	6.1371	3.4032	6.4568	4.2475	3.8064		4.9632	4.9492	6.2632	2.5010	7.0327	4.3004	7.5229
H18	2.4091	2.7081	3.7607	2.1279	4.2632	3.3794	4.8948	1.0799	5.6515	3.8678	6.1371	2.1628	6.4568	3.4032	3.8064	4.2475	4.9632		6.2632	4.9492	7.0327	2.5010	7.5229	4.3004
H19	4.5325	5.6288	3.3908	6.8016	2.1446	8.0053	3.8699	7.0170	1.0814	9.2097	3.3961	8.3604	2.1489	9.3672	2.4991	8.0854	4.9492	6.2632		10.1396	4.2883	8.7415	2.4757	10.3946
H20	5.6288	4.5325	6.8016	3.3908	8.0053	2.1446	7.0170	3.8699	9.2097	1.0814	8.3604	3.3961	9.3672	2.1489	8.0854	2.4991	6.2632	4.9492	10.1396		8.7415	4.2883	10.3946	2.4757
H21	4.6246	4.7781	3.3878	6.1866	3.8630	6.7641	2.1409	7.1849	3.3939	8.1524	1.0818	8.5001	2.1506	8.9291	4.9432	6.2591	2.5010	7.0327	4.2883	8.7415		9.3164	2.4751	10.0021
H22	4.7781	4.6246	6.1866	3.3878	6.7641	3.8630	7.1849	2.1409	8.1524	3.3939	8.5001	1.0818	8.9291	2.1506	6.2591	4.9432	7.0327	2.5010	8.7415	4.2883	9.3164		10.0021	2.4751
H23	5.2826	5.9738	3.8620	7.3628	3.3859	8.2816	3.3882	8.0062	2.1476	9.6303	2.1510	9.3898	1.0818	10.1270	4.2963	8.0329	4.3004	7.5229	2.4757	10.3946	2.4751	10.0021		11.2046
H24	5.9738	5.2826	7.3628	3.8620	8.2816	3.3859	8.0062	3.3882	9.6303	2.1476	9.3898	2.1510	10.1270	1.0818	8.0329	4.2963	7.5229	4.3004	10.3946	2.4757	10.0021	2.4751	11.2046

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.989	N1	C3	C5	115.978
N1	C3	C7	124.043	N2	N1	C3	113.989
N2	C4	C6	115.978	N2	C4	C8	124.043
C3	C5	C9	120.164	C3	C5	H15	118.029
C3	C7	C11	119.839	C3	C7	H17	117.930
C4	C6	C10	120.164	C4	C6	H16	118.029
C4	C8	C12	119.839	C4	C8	H18	117.930
C5	C3	C7	119.979	C5	C9	C13	119.812
C5	C9	H19	120.028	C6	C4	C8	119.979
C6	C10	C14	119.812	C6	C10	H20	120.028
C7	C11	C13	120.139	C7	C11	H21	119.972
C8	C12	C14	120.139	C8	C12	H22	119.972
C9	C5	H15	121.806	C9	C13	C11	120.067
C9	C13	H23	120.003	C10	C6	H16	121.806
C10	C14	C12	120.067	C10	C14	H24	120.003
C11	C7	H17	122.231	C11	C13	H23	119.930
C12	C8	H18	122.231	C12	C14	H24	119.930
C13	C9	H19	120.161	C13	C11	H21	119.889
C14	C10	H20	120.161	C14	C12	H22	119.889

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.346
2	N	-0.346
3	C	0.205
4	C	0.205
5	C	-0.176
6	C	-0.176
7	C	-0.174
8	C	-0.174
9	C	-0.221
10	C	-0.221
11	C	-0.222
12	C	-0.222
13	C	-0.204
14	C	-0.204
15	H	0.231
16	H	0.231
17	H	0.243
18	H	0.243
19	H	0.221
20	H	0.221
21	H	0.222
22	H	0.222
23	H	0.221
24	H	0.221

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	-64.539	5.392	0.000
y	5.392	-66.827	0.000
z	0.000	0.000	-87.753

Traceless
	x	y	z
x	12.750	5.392	0.000
y	5.392	9.319	0.000
z	0.000	0.000	-22.069

Polar
3z²-r²	-44.139
x²-y²	2.287
xy	5.392
xz	0.000
yz	0.000

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

	x	y	z
x	31.352	10.221	0.000
y	10.221	27.960	0.000
z	0.000	0.000	4.899

<r²> (average value of r²) Å²

<r²>	1093.490
(<r²>)^1/2	33.068

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)