CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-572.506962
Energy at 298.15K	-572.518279
HF Energy	-572.506962
Nuclear repulsion energy	753.172250

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3258	3111	0.00
2	A_g	3248	3101	0.00
3	A_g	3238	3092	0.00
4	A_g	3228	3082	0.00
5	A_g	3217	3072	0.00
6	A_g	1690	1614	0.00
7	A_g	1674	1598	0.00
8	A_g	1606	1534	0.00
9	A_g	1528	1459	0.00
10	A_g	1507	1439	0.00
11	A_g	1398	1335	0.00
12	A_g	1340	1280	0.00
13	A_g	1229	1173	0.00
14	A_g	1191	1137	0.00
15	A_g	1174	1121	0.00
16	A_g	1099	1050	0.00
17	A_g	1052	1005	0.00
18	A_g	1020	974	0.00
19	A_g	946	904	0.00
20	A_g	677	647	0.00
21	A_g	617	589	0.00
22	A_g	303	290	0.00
23	A_g	211	202	0.00
24	A_u	1015	969	0.86
25	A_u	995	950	0.03
26	A_u	960	917	8.96
27	A_u	869	830	0.01
28	A_u	804	767	63.43
29	A_u	708	676	63.62
30	A_u	562	537	9.26
31	A_u	417	398	0.02
32	A_u	309	295	0.70
33	A_u	64	61	1.27
34	A_u	24	23	0.04
35	B_g	1015	969	0.00
36	B_g	995	950	0.00
37	B_g	955	912	0.00
38	B_g	870	830	0.00
39	B_g	783	748	0.00
40	B_g	701	669	0.00
41	B_g	490	468	0.00
42	B_g	420	401	0.00
43	B_g	257	245	0.00
44	B_g	101	96	0.00
45	B_u	3258	3111	11.26
46	B_u	3248	3101	37.96
47	B_u	3238	3091	42.94
48	B_u	3228	3082	20.33
49	B_u	3217	3072	2.62
50	B_u	1684	1608	2.62
51	B_u	1667	1592	4.79
52	B_u	1541	1471	10.44
53	B_u	1507	1439	12.85
54	B_u	1394	1331	8.86
55	B_u	1334	1274	1.32
56	B_u	1284	1226	24.97
57	B_u	1192	1138	0.18
58	B_u	1177	1123	29.75
59	B_u	1104	1054	12.88
60	B_u	1052	1004	14.59
61	B_u	1018	972	4.36
62	B_u	846	808	0.75
63	B_u	624	596	0.84
64	B_u	538	514	1.62
65	B_u	526	502	27.20
66	B_u	54	51	1.69

Unscaled Zero Point Vibrational Energy (zpe) 42246.7 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 40337.1 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 B1B95/6-31G**

A	B	C
0.09192	0.00985	0.00890

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.006	0.625
N2	0.006	-0.625
C3	1.272	1.226
C4	-1.272	-1.226
C5	1.278	2.619
C6	-1.278	-2.619
C7	2.480	0.521
C8	-2.480	-0.521
C9	2.480	3.312
C10	-2.480	-3.312
C11	3.675	1.218
C12	-3.675	-1.218
C13	3.680	2.612
C14	-3.680	-2.612
H15	0.324	3.135
H16	-0.324	-3.135
H17	2.452	-0.561
H18	-2.452	0.561
H19	2.481	4.396
H20	-2.481	-4.396
H21	4.615	0.675
H22	-4.615	-0.675
H23	4.622	3.150
H24	-4.622	-3.150

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		1.2509	1.4121	2.2427	2.3714	3.4851	2.4880	2.7267	3.6604	4.6504	3.7288	4.1063	4.1874	4.8971	2.5314	3.7741	2.7292	2.4466	4.5172	5.5986	4.6210	4.7887	5.2717	5.9633
N2	1.2509		2.2427	1.4121	3.4851	2.3714	2.7267	2.4880	4.6504	3.6604	4.1063	3.7288	4.8971	4.1874	3.7741	2.5314	2.4466	2.7292	5.5986	4.5172	4.7887	4.6210	5.9633	5.2717
C3	1.4121	2.2427		3.5330	1.3938	4.6137	1.3981	4.1387	2.4110	5.8882	2.4033	5.5180	2.7787	6.2653	2.1319	4.6439	2.1409	3.7828	3.3934	6.7597	3.3876	6.1861	3.8631	7.3407
C4	2.2427	1.4121	3.5330		4.6137	1.3938	4.1387	1.3981	5.8882	2.4110	5.5180	2.4033	6.2653	2.7787	4.6439	2.1319	3.7828	2.1409	6.7597	3.3934	6.1861	3.3876	7.3407	3.8631
C5	2.3714	3.4851	1.3938	4.6137		5.8288	2.4183	4.8972	1.3877	7.0217	2.7776	6.2654	2.4024	7.2076	1.0839	5.9734	3.3903	4.2597	2.1461	7.9592	3.8622	6.7508	3.3860	8.2517
C6	3.4851	2.3714	4.6137	1.3938	5.8288		4.8972	2.4183	7.0217	1.3877	6.2654	2.7776	7.2076	2.4024	5.9734	1.0839	4.2597	3.3903	7.9592	2.1461	6.7508	3.8622	8.2517	3.3860
C7	2.4880	2.7267	1.3981	4.1387	2.4183	4.8972		5.0681	2.7911	6.2686	1.3836	6.3962	2.4111	6.9111	3.3882	4.6079	1.0826	4.9318	3.8753	6.9851	2.1404	7.1948	3.3910	7.9945
C8	2.7267	2.4880	4.1387	1.3981	4.8972	2.4183	5.0681		6.2686	2.7911	6.3962	1.3836	6.9111	2.4111	4.6079	3.3882	4.9318	1.0826	6.9851	3.8753	7.1948	2.1404	7.9945	3.3910
C9	3.6604	4.6504	2.4110	5.8882	1.3877	7.0217	2.7911	6.2686		8.2756	2.4119	7.6426	1.3893	8.5467	2.1629	7.0309	3.8734	5.6472	1.0842	9.1670	3.3930	8.1384	2.1481	9.6019
C10	4.6504	3.6604	5.8882	2.4110	7.0217	1.3877	6.2686	2.7911	8.2756		7.6426	2.4119	8.5467	1.3893	7.0309	2.1629	5.6472	3.8734	9.1670	1.0842	8.1384	3.3930	9.6019	2.1481
C11	3.7288	4.1063	2.4033	5.5180	2.7776	6.2654	1.3836	6.3962	2.4119	7.6426		7.7438	1.3948	8.2929	3.8611	5.9114	2.1589	6.1623	3.3959	8.3318	1.0847	8.5035	2.1518	9.3767
C12	4.1063	3.7288	5.5180	2.4033	6.2654	2.7776	6.3962	1.3836	7.6426	2.4119	7.7438		8.2929	1.3948	5.9114	3.8611	6.1623	2.1589	8.3318	3.3959	8.5035	1.0847	9.3767	2.1518
C13	4.1874	4.8971	2.7787	6.2653	2.4024	7.2076	2.4111	6.9111	1.3893	8.5467	1.3948	8.2929		9.0260	3.3962	7.0049	3.4028	6.4658	2.1496	9.3317	2.1510	8.9225	1.0845	10.1058
C14	4.8971	4.1874	6.2653	2.7787	7.2076	2.4024	6.9111	2.4111	8.5467	1.3893	8.2929	1.3948	9.0260		7.0049	3.3962	6.4658	3.4028	9.3317	2.1496	8.9225	2.1510	10.1058	1.0845
H15	2.5314	3.7741	2.1319	4.6439	1.0839	5.9734	3.3882	4.6079	2.1629	7.0309	3.8611	5.9114	3.3962	7.0049		6.3039	4.2648	3.7859	2.4983	8.0371	4.9457	6.2380	4.2976	7.9980
H16	3.7741	2.5314	4.6439	2.1319	5.9734	1.0839	4.6079	3.3882	7.0309	2.1629	5.9114	3.8611	7.0049	3.3962	6.3039		3.7859	4.2648	8.0371	2.4983	6.2380	4.9457	7.9980	4.2976
H17	2.7292	2.4466	2.1409	3.7828	3.3903	4.2597	1.0826	4.9318	3.8734	5.6472	2.1589	6.1623	3.4028	6.4658	4.2648	3.7859		5.0303	4.9575	6.2483	2.4913	7.0674	4.2990	7.5325
H18	2.4466	2.7292	3.7828	2.1409	4.2597	3.3903	4.9318	1.0826	5.6472	3.8734	6.1623	2.1589	6.4658	3.4028	3.7859	4.2648	5.0303		6.2483	4.9575	7.0674	2.4913	7.5325	4.2990
H19	4.5172	5.5986	3.3934	6.7597	2.1461	7.9592	3.8753	6.9851	1.0842	9.1670	3.3959	8.3318	2.1496	9.3317	2.4983	8.0371	4.9575	6.2483		10.0963	4.2897	8.7217	2.4773	10.3633
H20	5.5986	4.5172	6.7597	3.3934	7.9592	2.1461	6.9851	3.8753	9.1670	1.0842	8.3318	3.3959	9.3317	2.1496	8.0371	2.4983	6.2483	4.9575	10.0963		8.7217	4.2897	10.3633	2.4773
H21	4.6210	4.7887	3.3876	6.1861	3.8622	6.7508	2.1404	7.1948	3.3930	8.1384	1.0847	8.5035	2.1510	8.9225	4.9457	6.2380	2.4913	7.0674	4.2897	8.7217		9.3277	2.4750	9.9973
H22	4.7887	4.6210	6.1861	3.3876	6.7508	3.8622	7.1948	2.1404	8.1384	3.3930	8.5035	1.0847	8.9225	2.1510	6.2380	4.9457	7.0674	2.4913	8.7217	4.2897	9.3277		9.9973	2.4750
H23	5.2717	5.9633	3.8631	7.3407	3.3860	8.2517	3.3910	7.9945	2.1481	9.6019	2.1518	9.3767	1.0845	10.1058	4.2976	7.9980	4.2990	7.5325	2.4773	10.3633	2.4750	9.9973		11.1865
H24	5.9633	5.2717	7.3407	3.8631	8.2517	3.3860	7.9945	3.3910	9.6019	2.1481	9.3767	2.1518	10.1058	1.0845	7.9980	4.2976	7.5325	4.2990	10.3633	2.4773	9.9973	2.4750	11.1865

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.605	N1	C3	C5	115.378
N1	C3	C7	124.592	N2	N1	C3	114.605
N2	C4	C6	115.378	N2	C4	C8	124.592
C3	C5	C9	120.179	C3	C5	H15	118.190
C3	C7	C11	119.526	C3	C7	H17	118.768
C4	C6	C10	120.179	C4	C6	H16	118.190
C4	C8	C12	119.526	C4	C8	H18	118.768
C5	C3	C7	120.030	C5	C9	C13	119.794
C5	C9	H19	120.007	C6	C4	C8	120.030
C6	C10	C14	119.794	C6	C10	H20	120.007
C7	C11	C13	120.406	C7	C11	H21	119.772
C8	C12	C14	120.406	C8	C12	H22	119.772
C9	C5	H15	121.631	C9	C13	C11	120.064
C9	C13	H23	120.026	C10	C6	H16	121.631
C10	C14	C12	120.064	C10	C14	H24	120.026
C11	C7	H17	121.706	C11	C13	H23	119.910
C12	C8	H18	121.706	C12	C14	H24	119.910
C13	C9	H19	120.199	C13	C11	H21	119.822
C14	C10	H20	120.199	C14	C12	H22	119.822

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.301
2	N	-0.301
3	C	0.231
4	C	0.231
5	C	-0.154
6	C	-0.154
7	C	-0.131
8	C	-0.131
9	C	-0.169
10	C	-0.169
11	C	-0.178
12	C	-0.178
13	C	-0.144
14	C	-0.144
15	H	0.171
16	H	0.171
17	H	0.185
18	H	0.185
19	H	0.164
20	H	0.164
21	H	0.164
22	H	0.164
23	H	0.163
24	H	0.163

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	-64.987	4.928	0.000
y	4.928	-67.470	0.000
z	0.000	0.000	-84.799

Traceless
	x	y	z
x	11.148	4.928	0.000
y	4.928	7.422	0.000
z	0.000	0.000	-18.570

Polar
3z²-r²	-37.140
x²-y²	2.484
xy	4.928
xz	0.000
yz	0.000

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

	x	y	z
x	33.035	10.379	0.000
y	10.379	28.965	0.000
z	0.000	0.000	6.684

<r²> (average value of r²) Å²

<r²>	1086.456
(<r²>)^1/2	32.961

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)