CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-572.572104
Energy at 298.15K	-572.583118
HF Energy	-572.572104
Nuclear repulsion energy	742.518073

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3145	3128	0.00
2	A_g	3128	3111	0.00
3	A_g	3118	3102	0.00
4	A_g	3107	3090	0.00
5	A_g	3097	3081	0.00
6	A_g	1579	1571	0.00
7	A_g	1563	1555	0.00
8	A_g	1472	1464	0.00
9	A_g	1451	1444	0.00
10	A_g	1399	1392	0.00
11	A_g	1335	1327	0.00
12	A_g	1300	1293	0.00
13	A_g	1171	1165	0.00
14	A_g	1154	1148	0.00
15	A_g	1117	1111	0.00
16	A_g	1066	1060	0.00
17	A_g	1007	1002	0.00
18	A_g	982	976	0.00
19	A_g	902	898	0.00
20	A_g	662	659	0.00
21	A_g	607	604	0.00
22	A_g	298	297	0.00
23	A_g	216	215	0.00
24	A_u	966	960	0.09
25	A_u	952	947	0.01
26	A_u	912	907	7.90
27	A_u	824	820	0.15
28	A_u	766	762	72.02
29	A_u	676	672	79.33
30	A_u	539	536	12.36
31	A_u	403	401	0.00
32	A_u	294	292	0.97
33	A_u	61	61	1.59
34	A_u	24	24	0.10
35	B_g	965	960	0.00
36	B_g	952	947	0.00
37	B_g	906	901	0.00
38	B_g	825	821	0.00
39	B_g	745	741	0.00
40	B_g	666	662	0.00
41	B_g	471	468	0.00
42	B_g	408	406	0.00
43	B_g	247	246	0.00
44	B_g	109	108	0.00
45	B_u	3145	3128	10.85
46	B_u	3127	3111	45.69
47	B_u	3118	3102	55.63
48	B_u	3107	3090	27.31
49	B_u	3097	3081	5.77
50	B_u	1577	1568	6.22
51	B_u	1560	1552	2.55
52	B_u	1468	1460	5.81
53	B_u	1439	1432	8.33
54	B_u	1332	1325	7.12
55	B_u	1295	1289	1.64
56	B_u	1207	1201	16.08
57	B_u	1154	1148	0.58
58	B_u	1142	1136	37.12
59	B_u	1070	1064	12.67
60	B_u	1008	1002	13.94
61	B_u	982	977	2.40
62	B_u	808	804	0.51
63	B_u	613	610	0.57
64	B_u	531	528	7.05
65	B_u	513	510	24.62
66	B_u	84	84	2.09

Unscaled Zero Point Vibrational Energy (zpe) 40480.3 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 40265.8 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 BLYP/6-31+G**

A	B	C
0.08955	0.00955	0.00863

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.000	0.640
N2	-0.000	-0.640
C3	1.296	1.241
C4	-1.296	-1.241
C5	1.305	2.656
C6	-1.305	-2.656
C7	2.523	0.528
C8	-2.523	-0.528
C9	2.523	3.356
C10	-2.523	-3.356
C11	3.733	1.234
C12	-3.733	-1.234
C13	3.740	2.647
C14	-3.740	-2.647
H15	0.347	3.182
H16	-0.347	-3.182
H17	2.503	-0.562
H18	-2.503	0.562
H19	2.524	4.449
H20	-2.524	-4.449
H21	4.680	0.686
H22	-4.680	-0.686
H23	4.690	3.189
H24	-4.690	-3.189

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		1.2794	1.4284	2.2843	2.4013	3.5446	2.5253	2.7809	3.7071	4.7259	3.7800	4.1777	4.2445	4.9796	2.5655	3.8371	2.7760	2.5043	4.5693	5.6804	4.6796	4.8645	5.3375	6.0545
N2	1.2794		2.2843	1.4284	3.5446	2.4013	2.7809	2.5253	4.7259	3.7071	4.1777	3.7800	4.9796	4.2445	3.8371	2.5655	2.5043	2.7760	5.6804	4.5693	4.8645	4.6796	6.0545	5.3375
C3	1.4284	2.2843		3.5889	1.4149	4.6851	1.4191	4.2093	2.4452	5.9766	2.4372	5.6056	2.8197	6.3626	2.1604	4.7180	2.1697	3.8590	3.4350	6.8534	3.4288	6.2791	3.9130	7.4469
C4	2.2843	1.4284	3.5889		4.6851	1.4149	4.2093	1.4191	5.9766	2.4452	5.6056	2.4372	6.3626	2.8197	4.7180	2.1604	3.8590	2.1697	6.8534	3.4350	6.2791	3.4288	7.4469	3.9130
C5	2.4013	3.5446	1.4149	4.6851		5.9181	2.4518	4.9792	1.4053	7.1271	2.8140	6.3652	2.4352	7.3195	1.0927	6.0667	3.4338	4.3451	2.1684	8.0708	3.9076	6.8546	3.4267	8.3724
C6	3.5446	2.4013	4.6851	1.4149	5.9181		4.9792	2.4518	7.1271	1.4053	6.3652	2.8140	7.3195	2.4352	6.0667	1.0927	4.3451	3.4338	8.0708	2.1684	6.8546	3.9076	8.3724	3.4267
C7	2.5253	2.7809	1.4191	4.2093	2.4518	4.9792		5.1560	2.8277	6.3683	1.4010	6.5002	2.4437	7.0224	3.4317	4.6906	1.0907	5.0261	3.9208	7.0885	2.1623	7.3048	3.4312	8.1146
C8	2.7809	2.5253	4.2093	1.4191	4.9792	2.4518	5.1560		6.3683	2.8277	6.5002	1.4010	7.0224	2.4437	4.6906	3.4317	5.0261	1.0907	7.0885	3.9208	7.3048	2.1623	8.1146	3.4312
C9	3.7071	4.7259	2.4452	5.9766	1.4053	7.1271	2.8277	6.3683		8.3974	2.4425	7.7599	1.4079	8.6758	2.1832	7.1399	3.9183	5.7502	1.0931	9.2947	3.4319	8.2598	2.1730	9.7398
C10	4.7259	3.7071	5.9766	2.4452	7.1271	1.4053	6.3683	2.8277	8.3974		7.7599	2.4425	8.6758	1.4079	7.1399	2.1832	5.7502	3.9183	9.2947	1.0931	8.2598	3.4319	9.7398	2.1730
C11	3.7800	4.1777	2.4372	5.6056	2.8140	6.3652	1.4010	6.5002	2.4425	7.7599		7.8642	1.4133	8.4214	3.9064	6.0125	2.1777	6.2722	3.4348	8.4530	1.0936	8.6296	2.1761	9.5139
C12	4.1777	3.7800	5.6056	2.4372	6.3652	2.8140	6.5002	1.4010	7.7599	2.4425	7.8642		8.4214	1.4133	6.0125	3.9064	6.2722	2.1777	8.4530	3.4348	8.6296	1.0936	9.5139	2.1761
C13	4.2445	4.9796	2.8197	6.3626	2.4352	7.3195	2.4437	7.0224	1.4079	8.6758	1.4133	8.4214		9.1645	3.4348	7.1192	3.4401	6.5818	2.1736	9.4656	2.1748	9.0558	1.0933	10.2531
C14	4.9796	4.2445	6.3626	2.8197	7.3195	2.4352	7.0224	2.4437	8.6758	1.4079	8.4214	1.4133	9.1645		7.1192	3.4348	6.5818	3.4401	9.4656	2.1736	9.0558	2.1748	10.2531	1.0933
H15	2.5655	3.8371	2.1604	4.7180	1.0927	6.0667	3.4317	4.6906	2.1832	7.1399	3.9064	6.0125	3.4348	7.1192		6.4010	4.3202	3.8706	2.5189	8.1529	5.0000	6.3427	4.3428	8.1212
H16	3.8371	2.5655	4.7180	2.1604	6.0667	1.0927	4.6906	3.4317	7.1399	2.1832	6.0125	3.9064	7.1192	3.4348	6.4010		3.8706	4.3202	8.1529	2.5189	6.3427	5.0000	8.1212	4.3428
H17	2.7760	2.5043	2.1697	3.8590	3.4338	4.3451	1.0907	5.0261	3.9183	5.7502	2.1777	6.2722	3.4401	6.5818	4.3202	3.8706		5.1302	5.0114	6.3540	2.5098	7.1836	4.3423	7.6571
H18	2.5043	2.7760	3.8590	2.1697	4.3451	3.4338	5.0261	1.0907	5.7502	3.9183	6.2722	2.1777	6.5818	3.4401	3.8706	4.3202	5.1302		6.3540	5.0114	7.1836	2.5098	7.6571	4.3423
H19	4.5693	5.6804	3.4350	6.8534	2.1684	8.0708	3.9208	7.0885	1.0931	9.2947	3.4348	8.4530	2.1736	9.4656	2.5189	8.1529	5.0114	6.3540		10.2302	4.3367	8.8467	2.5059	10.5060
H20	5.6804	4.5693	6.8534	3.4350	8.0708	2.1684	7.0885	3.9208	9.2947	1.0931	8.4530	3.4348	9.4656	2.1736	8.1529	2.5189	6.3540	5.0114	10.2302		8.8467	4.3367	10.5060	2.5059
H21	4.6796	4.8645	3.4288	6.2791	3.9076	6.8546	2.1623	7.3048	3.4319	8.2598	1.0936	8.6296	2.1748	9.0558	5.0000	6.3427	2.5098	7.1836	4.3367	8.8467		9.4597	2.5027	10.1394
H22	4.8645	4.6796	6.2791	3.4288	6.8546	3.9076	7.3048	2.1623	8.2598	3.4319	8.6296	1.0936	9.0558	2.1748	6.3427	5.0000	7.1836	2.5098	8.8467	4.3367	9.4597		10.1394	2.5027
H23	5.3375	6.0545	3.9130	7.4469	3.4267	8.3724	3.4312	8.1146	2.1730	9.7398	2.1761	9.5139	1.0933	10.2531	4.3428	8.1212	4.3423	7.6571	2.5059	10.5060	2.5027	10.1394		11.3426
H24	6.0545	5.3375	7.4469	3.9130	8.3724	3.4267	8.1146	3.4312	9.7398	2.1730	9.5139	2.1761	10.2531	1.0933	8.1212	4.3428	7.6571	4.3423	10.5060	2.5059	10.1394	2.5027	11.3426

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.933	N1	C3	C5	115.243
N1	C3	C7	124.959	N2	N1	C3	114.933
N2	C4	C6	115.243	N2	C4	C8	124.959
C3	C5	C9	120.232	C3	C5	H15	118.417
C3	C7	C11	119.590	C3	C7	H17	119.066
C4	C6	C10	120.232	C4	C6	H16	118.417
C4	C8	C12	119.590	C4	C8	H18	119.066
C5	C3	C7	119.798	C5	C9	C13	119.909
C5	C9	H19	119.913	C6	C4	C8	119.798
C6	C10	C14	119.909	C6	C10	H20	119.913
C7	C11	C13	120.531	C7	C11	H21	119.668
C8	C12	C14	120.531	C8	C12	H22	119.668
C9	C5	H15	121.351	C9	C13	C11	119.940
C9	C13	H23	120.107	C10	C6	H16	121.351
C10	C14	C12	119.940	C10	C14	H24	120.107
C11	C7	H17	121.344	C11	C13	H23	119.952
C12	C8	H18	121.344	C12	C14	H24	119.952
C13	C9	H19	120.179	C13	C11	H21	119.801
C14	C10	H20	120.179	C14	C12	H22	119.801

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.005
2	N	-0.005
3	C	-0.854
4	C	-0.854
5	C	0.203
6	C	0.203
7	C	0.554
8	C	0.554
9	C	-0.215
10	C	-0.215
11	C	-0.265
12	C	-0.265
13	C	-0.001
14	C	-0.001
15	H	0.116
16	H	0.116
17	H	0.130
18	H	0.130
19	H	0.112
20	H	0.112
21	H	0.113
22	H	0.113
23	H	0.110
24	H	0.110

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	-68.210	5.397	0.000
y	5.397	-71.078	0.000
z	0.000	0.000	-88.285

Traceless
	x	y	z
x	11.472	5.397	0.000
y	5.397	7.169	0.000
z	0.000	0.000	-18.641

Polar
3z²-r²	-37.282
x²-y²	2.869
xy	5.397
xz	0.000
yz	0.000

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

	x	y	z
x	40.644	13.262	0.000
y	13.262	34.764	0.000
z	0.000	0.000	12.474

<r²> (average value of r²) Å²

<r²>	1120.670
(<r²>)^1/2	33.476

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

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

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)