CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-572.571911
Energy at 298.15K	-572.583286
HF Energy	-572.571911
Nuclear repulsion energy	750.193975

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3236	3107	0.00
2	A_g	3223	3095	0.00
3	A_g	3214	3086	0.00
4	A_g	3204	3076	0.00
5	A_g	3194	3066	0.00
6	A_g	1664	1597	0.00
7	A_g	1647	1581	0.00
8	A_g	1575	1512	0.00
9	A_g	1509	1449	0.00
10	A_g	1487	1428	0.00
11	A_g	1389	1333	0.00
12	A_g	1335	1282	0.00
13	A_g	1216	1168	0.00
14	A_g	1182	1134	0.00
15	A_g	1169	1122	0.00
16	A_g	1099	1055	0.00
17	A_g	1046	1004	0.00
18	A_g	1013	973	0.00
19	A_g	940	903	0.00
20	A_g	680	653	0.00
21	A_g	621	596	0.00
22	A_g	307	295	0.00
23	A_g	223	215	0.00
24	A_u	1005	965	0.08
25	A_u	992	952	0.01
26	A_u	948	910	9.17
27	A_u	855	821	0.13
28	A_u	793	761	81.92
29	A_u	698	670	89.02
30	A_u	558	536	16.02
31	A_u	414	398	0.01
32	A_u	306	294	0.79
33	A_u	64	61	1.60
34	A_u	23	22	0.06
35	B_g	1004	964	0.00
36	B_g	992	952	0.00
37	B_g	941	904	0.00
38	B_g	856	822	0.00
39	B_g	769	739	0.00
40	B_g	689	661	0.00
41	B_g	485	465	0.00
42	B_g	420	403	0.00
43	B_g	259	249	0.00
44	B_g	110	106	0.00
45	B_u	3236	3107	10.14
46	B_u	3223	3094	34.62
47	B_u	3214	3086	34.72
48	B_u	3204	3076	17.68
49	B_u	3194	3066	2.64
50	B_u	1658	1592	3.61
51	B_u	1641	1575	3.66
52	B_u	1523	1462	8.87
53	B_u	1488	1429	11.49
54	B_u	1385	1330	9.18
55	B_u	1329	1276	1.12
56	B_u	1270	1219	27.01
57	B_u	1181	1134	0.39
58	B_u	1176	1129	27.95
59	B_u	1103	1059	15.31
60	B_u	1046	1004	15.97
61	B_u	1013	972	2.84
62	B_u	841	808	0.54
63	B_u	627	602	0.70
64	B_u	544	522	4.92
65	B_u	529	508	26.10
66	B_u	85	81	2.05

Unscaled Zero Point Vibrational Energy (zpe) 41928.7 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 40255.8 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 B3PW91/6-31+G**

A	B	C
0.09126	0.00977	0.00882

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.002	0.627
N2	0.002	-0.627
C3	1.279	1.230
C4	-1.279	-1.230
C5	1.284	2.630
C6	-1.284	-2.630
C7	2.492	0.523
C8	-2.492	-0.523
C9	2.492	3.325
C10	-2.492	-3.325
C11	3.692	1.223
C12	-3.692	-1.223
C13	3.697	2.623
C14	-3.697	-2.623
H15	0.331	3.151
H16	-0.331	-3.151
H17	2.469	-0.561
H18	-2.469	0.561
H19	2.493	4.411
H20	-2.493	-4.411
H21	4.633	0.679
H22	-4.633	-0.679
H23	4.641	3.161
H24	-4.641	-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		1.2548	1.4152	2.2538	2.3799	3.5006	2.4960	2.7428	3.6736	4.6712	3.7414	4.1277	4.2029	4.9212	2.5457	3.7929	2.7419	2.4678	4.5321	5.6206	4.6348	4.8114	5.2892	5.9895
N2	1.2548		2.2538	1.4152	3.5006	2.3799	2.7428	2.4960	4.6712	3.6736	4.1277	3.7414	4.9212	4.2029	3.7929	2.5457	2.4678	2.7419	5.6206	4.5321	4.8114	4.6348	5.9895	5.2892
C3	1.4152	2.2538		3.5482	1.4000	4.6331	1.4042	4.1580	2.4209	5.9129	2.4132	5.5426	2.7909	6.2929	2.1421	4.6675	2.1507	3.8066	3.4051	6.7856	3.3990	6.2118	3.8775	7.3704
C4	2.2538	1.4152	3.5482		4.6331	1.4000	4.1580	1.4042	5.9129	2.4209	5.5426	2.4132	6.2929	2.7909	4.6675	2.1421	3.8066	2.1507	6.7856	3.4051	6.2118	3.3990	7.3704	3.8775
C5	2.3799	3.5006	1.4000	4.6331		5.8534	2.4284	4.9193	1.3933	7.0511	2.7885	6.2931	2.4128	7.2391	1.0862	6.0025	3.4040	4.2854	2.1526	7.9901	3.8752	6.7792	3.3984	8.2852
C6	3.5006	2.3799	4.6331	1.4000	5.8534		4.9193	2.4284	7.0511	1.3933	6.2931	2.7885	7.2391	2.4128	6.0025	1.0862	4.2854	3.4040	7.9901	2.1526	6.7792	3.8752	8.2852	3.3984
C7	2.4960	2.7428	1.4042	4.1580	2.4284	4.9193		5.0923	2.8019	6.2963	1.3890	6.4253	2.4211	6.9426	3.4022	4.6336	1.0846	4.9609	3.8881	7.0137	2.1464	7.2252	3.4028	8.0280
C8	2.7428	2.4960	4.1580	1.4042	4.9193	2.4284	5.0923		6.2963	2.8019	6.4253	1.3890	6.9426	2.4211	4.6336	3.4022	4.9609	1.0846	7.0137	3.8881	7.2252	2.1464	8.0280	3.4028
C9	3.6736	4.6712	2.4209	5.9129	1.3933	7.0511	2.8019	6.2963		8.3100	2.4204	7.6758	1.3948	8.5836	2.1675	7.0647	3.8863	5.6785	1.0863	9.2028	3.4035	8.1724	2.1552	9.6408
C10	4.6712	3.6736	5.9129	2.4209	7.0511	1.3933	6.2963	2.8019	8.3100		7.6758	2.4204	8.5836	1.3948	7.0647	2.1675	5.6785	3.8863	9.2028	1.0863	8.1724	3.4035	9.6408	2.1552
C11	3.7414	4.1277	2.4132	5.5426	2.7885	6.2931	1.3890	6.4253	2.4204	7.6758		7.7780	1.4001	8.3297	3.8744	5.9428	2.1630	6.1960	3.4063	8.3660	1.0867	8.5388	2.1584	9.4155
C12	4.1277	3.7414	5.5426	2.4132	6.2931	2.7885	6.4253	1.3890	7.6758	2.4204	7.7780		8.3297	1.4001	5.9428	3.8744	6.1960	2.1630	8.3660	3.4063	8.5388	1.0867	9.4155	2.1584
C13	4.2029	4.9212	2.7909	6.2929	2.4128	7.2391	2.4211	6.9426	1.3948	8.5836	1.4001	8.3297		9.0659	3.4069	7.0404	3.4129	6.5014	2.1560	9.3697	2.1573	8.9602	1.0865	10.1478
C14	4.9212	4.2029	6.2929	2.7909	7.2391	2.4128	6.9426	2.4211	8.5836	1.3948	8.3297	1.4001	9.0659		7.0404	3.4069	6.5014	3.4129	9.3697	2.1560	8.9602	2.1573	10.1478	1.0865
H15	2.5457	3.7929	2.1421	4.6675	1.0862	6.0025	3.4022	4.6336	2.1675	7.0647	3.8744	5.9428	3.4069	7.0404		6.3371	4.2839	3.8142	2.5018	8.0724	4.9611	6.2698	4.3094	8.0356
H16	3.7929	2.5457	4.6675	2.1421	6.0025	1.0862	4.6336	3.4022	7.0647	2.1675	5.9428	3.8744	7.0404	3.4069	6.3371		3.8142	4.2839	8.0724	2.5018	6.2698	4.9611	8.0356	4.3094
H17	2.7419	2.4678	2.1507	3.8066	3.4040	4.2854	1.0846	4.9609	3.8863	5.6785	2.1630	6.1960	3.4129	6.5014	4.2839	3.8142		5.0638	4.9726	6.2800	2.4940	7.1024	4.3100	7.5702
H18	2.4678	2.7419	3.8066	2.1507	4.2854	3.4040	4.9609	1.0846	5.6785	3.8863	6.1960	2.1630	6.5014	3.4129	3.8142	4.2839	5.0638		6.2800	4.9726	7.1024	2.4940	7.5702	4.3100
H19	4.5321	5.6206	3.4051	6.7856	2.1526	7.9901	3.8881	7.0137	1.0863	9.2028	3.4063	8.3660	2.1560	9.3697	2.5018	8.0724	4.9726	6.2800		10.1335	4.3021	8.7567	2.4852	10.4034
H20	5.6206	4.5321	6.7856	3.4051	7.9901	2.1526	7.0137	3.8881	9.2028	1.0863	8.3660	3.4063	9.3697	2.1560	8.0724	2.5018	6.2800	4.9726	10.1335		8.7567	4.3021	10.4034	2.4852
H21	4.6348	4.8114	3.3990	6.2118	3.8752	6.7792	2.1464	7.2252	3.4035	8.1724	1.0867	8.5388	2.1573	8.9602	4.9611	6.2698	2.4940	7.1024	4.3021	8.7567		9.3642	2.4824	10.0371
H22	4.8114	4.6348	6.2118	3.3990	6.7792	3.8752	7.2252	2.1464	8.1724	3.4035	8.5388	1.0867	8.9602	2.1573	6.2698	4.9611	7.1024	2.4940	8.7567	4.3021	9.3642		10.0371	2.4824
H23	5.2892	5.9895	3.8775	7.3704	3.3984	8.2852	3.4028	8.0280	2.1552	9.6408	2.1584	9.4155	1.0865	10.1478	4.3094	8.0356	4.3100	7.5702	2.4852	10.4034	2.4824	10.0371		11.2305
H24	5.9895	5.2892	7.3704	3.8775	8.2852	3.3984	8.0280	3.4028	9.6408	2.1552	9.4155	2.1584	10.1478	1.0865	8.0356	4.3094	7.5702	4.3100	10.4034	2.4852	10.0371	2.4824	11.2305

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.020	N1	C3	C5	115.430
N1	C3	C7	124.575	N2	N1	C3	115.020
N2	C4	C6	115.430	N2	C4	C8	124.575
C3	C5	C9	120.153	C3	C5	H15	118.451
C3	C7	C11	119.521	C3	C7	H17	119.012
C4	C6	C10	120.153	C4	C6	H16	118.451
C4	C8	C12	119.521	C4	C8	H18	119.012
C5	C3	C7	119.995	C5	C9	C13	119.859
C5	C9	H19	119.969	C6	C4	C8	119.995
C6	C10	C14	119.859	C6	C10	H20	119.969
C7	C11	C13	120.471	C7	C11	H21	119.720
C8	C12	C14	120.471	C8	C12	H22	119.720
C9	C5	H15	121.396	C9	C13	C11	120.001
C9	C13	H23	120.070	C10	C6	H16	121.396
C10	C14	C12	120.001	C10	C14	H24	120.070
C11	C7	H17	121.467	C11	C13	H23	119.929
C12	C8	H18	121.467	C12	C14	H24	119.929
C13	C9	H19	120.172	C13	C11	H21	119.809
C14	C10	H20	120.172	C14	C12	H22	119.809

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	0.048
2	N	0.048
3	C	-1.108
4	C	-1.108
5	C	0.449
6	C	0.449
7	C	0.562
8	C	0.562
9	C	-0.313
10	C	-0.313
11	C	-0.371
12	C	-0.371
13	C	-0.057
14	C	-0.057
15	H	0.155
16	H	0.155
17	H	0.171
18	H	0.171
19	H	0.156
20	H	0.156
21	H	0.156
22	H	0.156
23	H	0.153
24	H	0.153

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	-66.214	5.097	0.000
y	5.097	-68.817	0.000
z	0.000	0.000	-87.377

Traceless
	x	y	z
x	11.884	5.097	0.000
y	5.097	7.978	0.000
z	0.000	0.000	-19.861

Polar
3z²-r²	-39.723
x²-y²	2.604
xy	5.097
xz	0.000
yz	0.000

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

	x	y	z
x	36.346	11.165	0.000
y	11.165	31.838	0.000
z	0.000	0.000	11.697

<r²> (average value of r²) Å²

<r²>	1096.548
(<r²>)^1/2	33.114

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B3PW91/6-31+G**

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: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)