CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G**

	hartrees
Energy at 0K	-572.819137
Energy at 298.15K	-572.830436
HF Energy	-572.819137
Nuclear repulsion energy	749.261396

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 TPSSh/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3224	3091	0.00
2	A_g	3213	3080	0.00
3	A_g	3202	3070	0.00
4	A_g	3191	3060	0.00
5	A_g	3181	3049	0.00
6	A_g	1650	1582	0.00
7	A_g	1637	1569	0.00
8	A_g	1539	1476	0.00
9	A_g	1510	1447	0.00
10	A_g	1477	1416	0.00
11	A_g	1381	1324	0.00
12	A_g	1341	1286	0.00
13	A_g	1212	1162	0.00
14	A_g	1185	1137	0.00
15	A_g	1163	1115	0.00
16	A_g	1098	1052	0.00
17	A_g	1043	1000	0.00
18	A_g	1011	969	0.00
19	A_g	934	895	0.00
20	A_g	673	645	0.00
21	A_g	615	589	0.00
22	A_g	302	289	0.00
23	A_g	219	210	0.00
24	A_u	1005	963	0.63
25	A_u	988	947	0.02
26	A_u	951	912	8.44
27	A_u	862	826	0.01
28	A_u	795	762	65.20
29	A_u	700	671	57.20
30	A_u	554	531	8.01
31	A_u	412	395	0.01
32	A_u	304	291	0.83
33	A_u	63	61	1.31
34	A_u	27	25	0.05
35	B_g	1004	963	0.00
36	B_g	988	947	0.00
37	B_g	946	907	0.00
38	B_g	863	827	0.00
39	B_g	776	744	0.00
40	B_g	693	665	0.00
41	B_g	483	463	0.00
42	B_g	416	399	0.00
43	B_g	255	244	0.00
44	B_g	107	103	0.00
45	B_u	3224	3091	15.86
46	B_u	3212	3080	54.81
47	B_u	3202	3070	57.61
48	B_u	3191	3060	25.07
49	B_u	3181	3049	3.20
50	B_u	1648	1580	4.05
51	B_u	1632	1564	4.46
52	B_u	1524	1461	9.40
53	B_u	1492	1430	11.36
54	B_u	1378	1321	7.93
55	B_u	1335	1280	2.44
56	B_u	1259	1207	19.89
57	B_u	1185	1136	0.16
58	B_u	1176	1128	35.36
59	B_u	1101	1056	12.41
60	B_u	1043	1000	10.32
61	B_u	1011	969	3.03
62	B_u	834	800	0.64
63	B_u	622	596	0.87
64	B_u	535	513	7.62
65	B_u	523	502	23.74
66	B_u	79	76	1.78

Unscaled Zero Point Vibrational Energy (zpe) 41787.9 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 40062.0 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 TPSSh/6-31G**

A	B	C
0.09083	0.00976	0.00881

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.010	0.633
N2	0.010	-0.633
C3	1.275	1.235
C4	-1.275	-1.235
C5	1.280	2.637
C6	-1.280	-2.637
C7	2.489	0.525
C8	-2.489	-0.525
C9	2.489	3.333
C10	-2.489	-3.333
C11	3.691	1.225
C12	-3.691	-1.225
C13	3.696	2.628
C14	-3.696	-2.628
H15	0.326	3.155
H16	-0.326	-3.155
H17	2.459	-0.558
H18	-2.459	0.558
H19	2.492	4.418
H20	-2.492	-4.418
H21	4.632	0.682
H22	-4.632	-0.682
H23	4.639	3.166
H24	-4.639	-3.166

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		1.2667	1.4183	2.2560	2.3834	3.5087	2.5016	2.7370	3.6787	4.6772	3.7479	4.1238	4.2084	4.9216	2.5443	3.8017	2.7410	2.4499	4.5371	5.6284	4.6418	4.8055	5.2942	5.9888
N2	1.2667		2.2560	1.4183	3.5087	2.3834	2.7370	2.5016	4.6772	3.6787	4.1238	3.7479	4.9216	4.2084	3.8017	2.5443	2.4499	2.7410	5.6284	4.5371	4.8055	4.6418	5.9888	5.2942
C3	1.4183	2.2560		3.5493	1.4026	4.6391	1.4069	4.1553	2.4241	5.9185	2.4165	5.5415	2.7934	6.2949	2.1419	4.6728	2.1489	3.7939	3.4083	6.7930	3.4025	6.2096	3.8795	7.3716
C4	2.2560	1.4183	3.5493		4.6391	1.4026	4.1553	1.4069	5.9185	2.4241	5.5415	2.4165	6.2949	2.7934	4.6728	2.1419	3.7939	2.1489	6.7930	3.4083	6.2096	3.4025	7.3716	3.8795
C5	2.3834	3.5087	1.4026	4.6391		5.8634	2.4338	4.9207	1.3949	7.0605	2.7941	6.2954	2.4159	7.2445	1.0855	6.0113	3.4062	4.2778	2.1541	8.0008	3.8804	6.7801	3.4007	8.2895
C6	3.5087	2.3834	4.6391	1.4026	5.8634		4.9207	2.4338	7.0605	1.3949	6.2954	2.7941	7.2445	2.4159	6.0113	1.0855	4.2778	3.4062	8.0008	2.1541	6.7801	3.8804	8.2895	3.4007
C7	2.5016	2.7370	1.4069	4.1553	2.4338	4.9207		5.0886	2.8071	6.2987	1.3905	6.4236	2.4239	6.9427	3.4054	4.6341	1.0843	4.9481	3.8929	7.0182	2.1480	7.2229	3.4049	8.0278
C8	2.7370	2.5016	4.1553	1.4069	4.9207	2.4338	5.0886		6.2987	2.8071	6.4236	1.3905	6.9427	2.4239	4.6341	3.4054	4.9481	1.0843	7.0182	3.8929	7.2229	2.1480	8.0278	3.4049
C9	3.6787	4.6772	2.4241	5.9185	1.3949	7.0605	2.8071	6.2987		8.3195	2.4258	7.6793	1.3972	8.5898	2.1707	7.0724	3.8911	5.6727	1.0858	9.2136	3.4080	8.1750	2.1565	9.6461
C10	4.6772	3.6787	5.9185	2.4241	7.0605	1.3949	6.2987	2.8071	8.3195		7.6793	2.4258	8.5898	1.3972	7.0724	2.1707	5.6727	3.8911	9.2136	1.0858	8.1750	3.4080	9.6461	2.1565
C11	3.7479	4.1238	2.4165	5.5415	2.7941	6.2954	1.3905	6.4236	2.4258	7.6793		7.7781	1.4026	8.3314	3.8792	5.9435	2.1680	6.1856	3.4108	8.3713	1.0863	8.5386	2.1598	9.4168
C12	4.1238	3.7479	5.5415	2.4165	6.2954	2.7941	6.4236	1.3905	7.6793	2.4258	7.7781		8.3314	1.4026	5.9435	3.8792	6.1856	2.1680	8.3713	3.4108	8.5386	1.0863	9.4168	2.1598
C13	4.2084	4.9216	2.7934	6.2949	2.4159	7.2445	2.4239	6.9427	1.3972	8.5898	1.4026	8.3314		9.0698	3.4109	7.0441	3.4180	6.4931	2.1577	9.3775	2.1591	8.9614	1.0861	10.1510
C14	4.9216	4.2084	6.2949	2.7934	7.2445	2.4159	6.9427	2.4239	8.5898	1.3972	8.3314	1.4026	9.0698		7.0441	3.4109	6.4931	3.4180	9.3775	2.1577	8.9614	2.1591	10.1510	1.0861
H15	2.5443	3.8017	2.1419	4.6728	1.0855	6.0113	3.4054	4.6341	2.1707	7.0724	3.8792	5.9435	3.4109	7.0441		6.3441	4.2824	3.8076	2.5073	8.0809	4.9655	6.2694	4.3135	8.0380
H16	3.8017	2.5443	4.6728	2.1419	6.0113	1.0855	4.6341	3.4054	7.0724	2.1707	5.9435	3.8792	7.0441	3.4109	6.3441		3.8076	4.2824	8.0809	2.5073	6.2694	4.9655	8.0380	4.3135
H17	2.7410	2.4499	2.1489	3.7939	3.4062	4.2778	1.0843	4.9481	3.8911	5.6727	2.1680	6.1856	3.4180	6.4931	4.2824	3.8076		5.0424	4.9768	6.2774	2.5024	7.0914	4.3156	7.5617
H18	2.4499	2.7410	3.7939	2.1489	4.2778	3.4062	4.9481	1.0843	5.6727	3.8911	6.1856	2.1680	6.4931	3.4180	3.8076	4.2824	5.0424		6.2774	4.9768	7.0914	2.5024	7.5617	4.3156
H19	4.5371	5.6284	3.4083	6.7930	2.1541	8.0008	3.8929	7.0182	1.0858	9.2136	3.4108	8.3713	2.1577	9.3775	2.5073	8.0809	4.9768	6.2774		10.1452	4.3056	8.7614	2.4862	10.4102
H20	5.6284	4.5371	6.7930	3.4083	8.0008	2.1541	7.0182	3.8929	9.2136	1.0858	8.3713	3.4108	9.3775	2.1577	8.0809	2.5073	6.2774	4.9768	10.1452		8.7614	4.3056	10.4102	2.4862
H21	4.6418	4.8055	3.4025	6.2096	3.8804	6.7801	2.1480	7.2229	3.4080	8.1750	1.0863	8.5386	2.1591	8.9614	4.9655	6.2694	2.5024	7.0914	4.3056	8.7614		9.3635	2.4835	10.0380
H22	4.8055	4.6418	6.2096	3.4025	6.7801	3.8804	7.2229	2.1480	8.1750	3.4080	8.5386	1.0863	8.9614	2.1591	6.2694	4.9655	7.0914	2.5024	8.7614	4.3056	9.3635		10.0380	2.4835
H23	5.2942	5.9888	3.8795	7.3716	3.4007	8.2895	3.4049	8.0278	2.1565	9.6461	2.1598	9.4168	1.0861	10.1510	4.3135	8.0380	4.3156	7.5617	2.4862	10.4102	2.4835	10.0380		11.2331
H24	5.9888	5.2942	7.3716	3.8795	8.2895	3.4007	8.0278	3.4049	9.6461	2.1565	9.4168	2.1598	10.1510	1.0861	8.0380	4.3135	7.5617	4.3156	10.4102	2.4862	10.0380	2.4835	11.2331

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.215	N1	C3	C5	115.326
N1	C3	C7	124.616	N2	N1	C3	114.215
N2	C4	C6	115.326	N2	C4	C8	124.616
C3	C5	C9	120.112	C3	C5	H15	118.265
C3	C7	C11	119.500	C3	C7	H17	118.650
C4	C6	C10	120.112	C4	C6	H16	118.265
C4	C8	C12	119.500	C4	C8	H18	118.650
C5	C3	C7	120.057	C5	C9	C13	119.822
C5	C9	H19	120.014	C6	C4	C8	120.057
C6	C10	C14	119.822	C6	C10	H20	120.014
C7	C11	C13	120.417	C7	C11	H21	119.786
C8	C12	C14	120.417	C8	C12	H22	119.786
C9	C5	H15	121.623	C9	C13	C11	120.091
C9	C13	H23	120.027	C10	C6	H16	121.623
C10	C14	C12	120.091	C10	C14	H24	120.027
C11	C7	H17	121.850	C11	C13	H23	119.882
C12	C8	H18	121.850	C12	C14	H24	119.882
C13	C9	H19	120.163	C13	C11	H21	119.798
C14	C10	H20	120.163	C14	C12	H22	119.798

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.314
2	N	-0.314
3	C	0.235
4	C	0.235
5	C	-0.109
6	C	-0.109
7	C	-0.086
8	C	-0.086
9	C	-0.129
10	C	-0.129
11	C	-0.138
12	C	-0.138
13	C	-0.105
14	C	-0.105
15	H	0.132
16	H	0.132
17	H	0.143
18	H	0.143
19	H	0.124
20	H	0.124
21	H	0.125
22	H	0.125
23	H	0.123
24	H	0.123

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

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

	x	y	z
x	35.136	11.607	0.000
y	11.607	30.415	0.000
z	0.000	0.000	6.831

<r²> (average value of r²) Å²

<r²>	1096.697
(<r²>)^1/2	33.116

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

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

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)