CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-572.393313
Energy at 298.15K	-572.404576
HF Energy	-572.393313
Nuclear repulsion energy	740.215073

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3162	3138	0.00
2	A_g	3149	3125	0.00
3	A_g	3135	3111	0.00
4	A_g	3121	3097	0.00
5	A_g	3109	3086	0.00
6	A_g	1589	1577	0.00
7	A_g	1573	1561	0.00
8	A_g	1488	1476	0.00
9	A_g	1472	1460	0.00
10	A_g	1352	1342	0.00
11	A_g	1347	1337	0.00
12	A_g	1315	1305	0.00
13	A_g	1195	1186	0.00
14	A_g	1189	1180	0.00
15	A_g	1127	1119	0.00
16	A_g	1083	1075	0.00
17	A_g	1022	1015	0.00
18	A_g	1002	994	0.00
19	A_g	903	896	0.00
20	A_g	678	672	0.00
21	A_g	626	621	0.00
22	A_g	299	297	0.00
23	A_g	213	212	0.00
24	A_u	998	990	1.34
25	A_u	974	966	0.09
26	A_u	938	931	8.49
27	A_u	852	846	0.00
28	A_u	789	783	61.37
29	A_u	697	691	66.51
30	A_u	547	543	7.63
31	A_u	414	410	0.01
32	A_u	300	298	1.21
33	A_u	62	62	1.51
34	A_u	31	31	0.10
35	B_g	997	989	0.00
36	B_g	974	966	0.00
37	B_g	934	927	0.00
38	B_g	853	847	0.00
39	B_g	772	766	0.00
40	B_g	691	686	0.00
41	B_g	486	482	0.00
42	B_g	417	414	0.00
43	B_g	260	258	0.00
44	B_g	121	120	0.00
45	B_u	3162	3138	16.78
46	B_u	3148	3124	52.47
47	B_u	3134	3111	89.17
48	B_u	3121	3097	37.79
49	B_u	3109	3086	4.04
50	B_u	1589	1577	7.62
51	B_u	1571	1559	4.41
52	B_u	1491	1480	9.49
53	B_u	1465	1454	11.58
54	B_u	1345	1335	7.75
55	B_u	1330	1320	2.07
56	B_u	1220	1210	10.60
57	B_u	1189	1180	0.53
58	B_u	1165	1156	59.78
59	B_u	1087	1078	11.23
60	B_u	1022	1014	13.18
61	B_u	1003	995	2.05
62	B_u	815	809	0.44
63	B_u	631	626	0.46
64	B_u	542	538	8.08
65	B_u	518	514	24.82
66	B_u	83	83	1.90

Unscaled Zero Point Vibrational Energy (zpe) 40995.8 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 40684.2 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/6-31G

A	B	C
0.08913	0.00948	0.00857

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.000	0.651
N2	0.000	-0.651
C3	1.301	1.259
C4	-1.301	-1.259
C5	1.306	2.675
C6	-1.306	-2.675
C7	2.527	0.543
C8	-2.527	-0.543
C9	2.527	3.375
C10	-2.527	-3.375
C11	3.740	1.248
C12	-3.740	-1.248
C13	3.746	2.664
C14	-3.746	-2.664
H15	0.346	3.194
H16	-0.346	-3.194
H17	2.496	-0.547
H18	-2.496	0.547
H19	2.530	4.468
H20	-2.530	-4.468
H21	4.687	0.701
H22	-4.687	-0.701
H23	4.695	3.205
H24	-4.695	-3.205

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		1.3028	1.4359	2.3110	2.4090	3.5739	2.5295	2.7947	3.7155	4.7535	3.7877	4.1945	4.2521	5.0017	2.5664	3.8613	2.7690	2.4978	4.5788	5.7100	4.6873	4.8777	5.3449	6.0757
N2	1.3028		2.3110	1.4359	3.5739	2.4090	2.7947	2.5295	4.7535	3.7155	4.1945	3.7877	5.0017	4.2521	3.8613	2.5664	2.4978	2.7690	5.7100	4.5788	4.8777	4.6873	6.0757	5.3449
C3	1.4359	2.3110		3.6205	1.4163	4.7197	1.4199	4.2305	2.4456	6.0104	2.4394	5.6299	2.8197	6.3916	2.1581	4.7481	2.1656	3.8628	3.4361	6.8897	3.4316	6.3001	3.9127	7.4752
C4	2.3110	1.4359	3.6205		4.7197	1.4163	4.2305	1.4199	6.0104	2.4456	5.6299	2.4394	6.3916	2.8197	4.7481	2.1581	3.8628	2.1656	6.8897	3.4361	6.3001	3.4316	7.4752	3.9127
C5	2.4090	3.5739	1.4163	4.7197		5.9544	2.4568	5.0051	1.4068	7.1624	2.8213	6.3922	2.4392	7.3503	1.0918	6.0978	3.4347	4.3575	2.1702	8.1079	3.9145	6.8788	3.4298	8.4022
C6	3.5739	2.4090	4.7197	1.4163	5.9544		5.0051	2.4568	7.1624	1.4068	6.3922	2.8213	7.3503	2.4392	6.0978	1.0918	4.3575	3.4347	8.1079	2.1702	6.8788	3.9145	8.4022	3.4298
C7	2.5295	2.7947	1.4199	4.2305	2.4568	5.0051		5.1691	2.8321	6.3946	1.4032	6.5179	2.4459	7.0446	3.4331	4.7139	1.0904	5.0228	3.9247	7.1188	2.1656	7.3201	3.4334	8.1366
C8	2.7947	2.5295	4.2305	1.4199	5.0051	2.4568	5.1691		6.3946	2.8321	6.5179	1.4032	7.0446	2.4459	4.7139	3.4331	5.0228	1.0904	7.1188	3.9247	7.3201	2.1656	8.1366	3.4334
C9	3.7155	4.7535	2.4456	6.0104	1.4068	7.1624	2.8321	6.3946		8.4323	2.4488	7.7876	1.4112	8.7069	2.1883	7.1701	3.9221	5.7642	1.0927	9.3316	3.4373	8.2855	2.1749	9.7701
C10	4.7535	3.7155	6.0104	2.4456	7.1624	1.4068	6.3946	2.8321	8.4323		7.7876	2.4488	8.7069	1.4112	7.1701	2.1883	5.7642	3.9221	9.3316	1.0927	8.2855	3.4373	9.7701	2.1749
C11	3.7877	4.1945	2.4394	5.6299	2.8213	6.3922	1.4032	6.5179	2.4488	7.7876		7.8857	1.4157	8.4461	3.9126	6.0358	2.1840	6.2753	3.4397	8.4842	1.0932	8.6493	2.1777	9.5385
C12	4.1945	3.7877	5.6299	2.4394	6.3922	2.8213	6.5179	1.4032	7.7876	2.4488	7.8857		8.4461	1.4157	6.0358	3.9126	6.2753	2.1840	8.4842	3.4397	8.6493	1.0932	9.5385	2.1777
C13	4.2521	5.0017	2.8197	6.3916	2.4392	7.3503	2.4459	7.0446	1.4112	8.7069	1.4157	8.4461		9.1923	3.4408	7.1454	3.4453	6.5907	2.1755	9.4993	2.1766	9.0788	1.0930	10.2805
C14	5.0017	4.2521	6.3916	2.8197	7.3503	2.4392	7.0446	2.4459	8.7069	1.4112	8.4461	1.4157	9.1923		7.1454	3.4408	6.5907	3.4453	9.4993	2.1755	9.0788	2.1766	10.2805	1.0930
H15	2.5664	3.8613	2.1581	4.7481	1.0918	6.0978	3.4331	4.7139	2.1883	7.1701	3.9126	6.0358	3.4408	7.1454		6.4261	4.3151	3.8839	2.5280	8.1840	5.0059	6.3641	4.3491	8.1465
H16	3.8613	2.5664	4.7481	2.1581	6.0978	1.0918	4.7139	3.4331	7.1701	2.1883	6.0358	3.9126	7.1454	3.4408	6.4261		3.8839	4.3151	8.1840	2.5280	6.3641	5.0059	8.1465	4.3491
H17	2.7690	2.4978	2.1656	3.8628	3.4347	4.3575	1.0904	5.0228	3.9221	5.7642	2.1840	6.2753	3.4453	6.5907	4.3151	3.8839		5.1103	5.0148	6.3742	2.5213	7.1843	4.3491	7.6666
H18	2.4978	2.7690	3.8628	2.1656	4.3575	3.4347	5.0228	1.0904	5.7642	3.9221	6.2753	2.1840	6.5907	3.4453	3.8839	4.3151	5.1103		6.3742	5.0148	7.1843	2.5213	7.6666	4.3491
H19	4.5788	5.7100	3.4361	6.8897	2.1702	8.1079	3.9247	7.1188	1.0927	9.3316	3.4397	8.4842	2.1755	9.4993	2.5280	8.1840	5.0148	6.3742		10.2685	4.3405	8.8766	2.5064	10.5391
H20	5.7100	4.5788	6.8897	3.4361	8.1079	2.1702	7.1188	3.9247	9.3316	1.0927	8.4842	3.4397	9.4993	2.1755	8.1840	2.5280	6.3742	5.0148	10.2685		8.8766	4.3405	10.5391	2.5064
H21	4.6873	4.8777	3.4316	6.3001	3.9145	6.8788	2.1656	7.3201	3.4373	8.2855	1.0932	8.6493	2.1766	9.0788	5.0059	6.3641	2.5213	7.1843	4.3405	8.8766		9.4777	2.5041	10.1625
H22	4.8777	4.6873	6.3001	3.4316	6.8788	3.9145	7.3201	2.1656	8.2855	3.4373	8.6493	1.0932	9.0788	2.1766	6.3641	5.0059	7.1843	2.5213	8.8766	4.3405	9.4777		10.1625	2.5041
H23	5.3449	6.0757	3.9127	7.4752	3.4298	8.4022	3.4334	8.1366	2.1749	9.7701	2.1777	9.5385	1.0930	10.2805	4.3491	8.1465	4.3491	7.6666	2.5064	10.5391	2.5041	10.1625		11.3696
H24	6.0757	5.3449	7.4752	3.9127	8.4022	3.4298	8.1366	3.4334	9.7701	2.1749	9.5385	2.1777	10.2805	1.0930	8.1465	4.3491	7.6666	4.3491	10.5391	2.5064	10.1625	2.5041	11.3696

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.008	N1	C3	C5	115.264
N1	C3	C7	124.683	N2	N1	C3	115.008
N2	C4	C6	115.264	N2	C4	C8	124.683
C3	C5	C9	120.062	C3	C5	H15	118.160
C3	C7	C11	119.556	C3	C7	H17	118.657
C4	C6	C10	120.062	C4	C6	H16	118.160
C4	C8	C12	119.556	C4	C8	H18	118.657
C5	C3	C7	120.053	C5	C9	C13	119.897
C5	C9	H19	119.988	C6	C4	C8	120.053
C6	C10	C14	119.897	C6	C10	H20	119.988
C7	C11	C13	120.381	C7	C11	H21	119.821
C8	C12	C14	120.381	C8	C12	H22	119.821
C9	C5	H15	121.778	C9	C13	C11	120.051
C9	C13	H23	120.030	C10	C6	H16	121.778
C10	C14	C12	120.051	C10	C14	H24	120.030
C11	C7	H17	121.787	C11	C13	H23	119.919
C12	C8	H18	121.787	C12	C14	H24	119.919
C13	C9	H19	120.115	C13	C11	H21	119.798
C14	C10	H20	120.115	C14	C12	H22	119.798

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.277
2	N	-0.277
3	C	0.154
4	C	0.154
5	C	-0.071
6	C	-0.071
7	C	-0.041
8	C	-0.041
9	C	-0.111
10	C	-0.111
11	C	-0.120
12	C	-0.120
13	C	-0.078
14	C	-0.078
15	H	0.110
16	H	0.110
17	H	0.126
18	H	0.126
19	H	0.103
20	H	0.103
21	H	0.103
22	H	0.103
23	H	0.101
24	H	0.101

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	-66.014	5.856	0.000
y	5.856	-69.073	0.000
z	0.000	0.000	-85.157

Traceless
	x	y	z
x	11.101	5.856	0.000
y	5.856	6.513	0.000
z	0.000	0.000	-17.614

Polar
3z²-r²	-35.228
x²-y²	3.058
xy	5.856
xz	0.000
yz	0.000

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

	x	y	z
x	37.022	12.962	0.000
y	12.962	31.648	0.000
z	0.000	0.000	6.071

<r²> (average value of r²) Å²

<r²>	1126.970
(<r²>)^1/2	33.570

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: BLYP/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: BLYP/6-31G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)