CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-572.045202
Energy at 298.15K	-572.056183
HF Energy	-572.045202
Nuclear repulsion energy	746.321587

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3156	3111	0.00
2	A_g	3146	3101	0.00
3	A_g	3136	3091	0.00
4	A_g	3125	3081	0.00
5	A_g	3115	3071	0.00
6	A_g	1613	1590	0.00
7	A_g	1596	1573	0.00
8	A_g	1492	1470	0.00
9	A_g	1469	1448	0.00
10	A_g	1430	1410	0.00
11	A_g	1378	1359	0.00
12	A_g	1301	1282	0.00
13	A_g	1185	1168	0.00
14	A_g	1157	1141	0.00
15	A_g	1136	1120	0.00
16	A_g	1074	1058	0.00
17	A_g	1022	1007	0.00
18	A_g	988	974	0.00
19	A_g	915	902	0.00
20	A_g	663	653	0.00
21	A_g	605	596	0.00
22	A_g	299	295	0.00
23	A_g	217	214	0.00
24	A_u	965	952	1.08
25	A_u	943	930	0.04
26	A_u	914	901	7.92
27	A_u	831	819	0.00
28	A_u	773	762	55.07
29	A_u	680	671	60.52
30	A_u	539	531	7.97
31	A_u	402	396	0.01
32	A_u	295	291	0.72
33	A_u	61	60	1.33
34	A_u	26	25	0.06
35	B_g	965	951	0.00
36	B_g	943	930	0.00
37	B_g	909	896	0.00
38	B_g	831	820	0.00
39	B_g	753	743	0.00
40	B_g	675	665	0.00
41	B_g	472	465	0.00
42	B_g	405	400	0.00
43	B_g	244	241	0.00
44	B_g	104	103	0.00
45	B_u	3156	3111	13.84
46	B_u	3145	3100	47.93
47	B_u	3136	3091	44.75
48	B_u	3125	3081	21.43
49	B_u	3115	3071	5.23
50	B_u	1611	1588	6.07
51	B_u	1592	1569	3.71
52	B_u	1484	1463	8.01
53	B_u	1455	1434	12.27
54	B_u	1375	1355	6.21
55	B_u	1295	1277	1.84
56	B_u	1236	1218	24.79
57	B_u	1157	1141	0.27
58	B_u	1147	1130	35.37
59	B_u	1077	1062	14.45
60	B_u	1022	1007	10.90
61	B_u	987	973	4.03
62	B_u	820	808	0.77
63	B_u	611	603	0.73
64	B_u	529	522	6.64
65	B_u	516	509	23.34
66	B_u	82	81	1.74

Unscaled Zero Point Vibrational Energy (zpe) 40811.6 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 40228.0 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 PBEPBE/6-31G*

A	B	C
0.09007	0.00969	0.00875

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.009	0.638
N2	0.009	-0.638
C3	1.278	1.236
C4	-1.278	-1.236
C5	1.286	2.645
C6	-1.286	-2.645
C7	2.499	0.525
C8	-2.499	-0.525
C9	2.499	3.343
C10	-2.499	-3.343
C11	3.705	1.227
C12	-3.705	-1.227
C13	3.711	2.635
C14	-3.711	-2.635
H15	0.323	3.165
H16	-0.323	-3.165
H17	2.466	-0.567
H18	-2.466	0.567
H19	2.501	4.437
H20	-2.501	-4.437
H21	4.654	0.679
H22	-4.654	-0.679
H23	4.662	3.177
H24	-4.662	-3.177

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		1.2765	1.4184	2.2634	2.3885	3.5233	2.5105	2.7491	3.6883	4.6957	3.7603	4.1405	4.2214	4.9415	2.5489	3.8166	2.7525	2.4581	4.5534	5.6546	4.6625	4.8281	5.3161	6.0175
N2	1.2765		2.2634	1.4184	3.5233	2.3885	2.7491	2.5105	4.6957	3.6883	4.1405	3.7603	4.9415	4.2214	3.8166	2.5489	2.4581	2.7525	5.6546	4.5534	4.8281	4.6625	6.0175	5.3161
C3	1.4184	2.2634		3.5553	1.4094	4.6516	1.4134	4.1675	2.4352	5.9354	2.4276	5.5583	2.8066	6.3140	2.1526	4.6834	2.1596	3.8026	3.4272	6.8167	3.4217	6.2327	3.9016	7.3996
C4	2.2634	1.4184	3.5553		4.6516	1.4094	4.1675	1.4134	5.9354	2.4352	5.5583	2.4276	6.3140	2.8066	4.6834	2.1526	3.8026	2.1596	6.8167	3.4272	6.2327	3.4217	7.3996	3.9016
C5	2.3885	3.5233	1.4094	4.6516		5.8829	2.4426	4.9380	1.3993	7.0841	2.8043	6.3173	2.4246	7.2698	1.0945	6.0295	3.4225	4.2889	2.1652	8.0318	3.8996	6.8068	3.4175	8.3235
C6	3.5233	2.3885	4.6516	1.4094	5.8829		4.9380	2.4426	7.0841	1.3993	6.3173	2.8043	7.2698	2.4246	6.0295	1.0945	4.2889	3.4225	8.0318	2.1652	6.8068	3.8996	8.3235	3.4175
C7	2.5105	2.7491	1.4134	4.1675	2.4426	4.9380		5.1079	2.8171	6.3205	1.3951	6.4473	2.4326	6.9679	3.4214	4.6463	1.0933	4.9653	3.9118	7.0453	2.1598	7.2537	3.4218	8.0619
C8	2.7491	2.5105	4.1675	1.4134	4.9380	2.4426	5.1079		6.3205	2.8171	6.4473	1.3951	6.9679	2.4326	4.6463	3.4214	4.9653	1.0933	7.0453	3.9118	7.2537	2.1598	8.0619	3.4218
C9	3.6883	4.6957	2.4352	5.9354	1.3993	7.0841	2.8171	6.3205		8.3473	2.4350	7.7057	1.4028	8.6195	2.1835	7.0936	3.9100	5.6881	1.0947	9.2485	3.4256	8.2060	2.1689	9.6846
C10	4.6957	3.6883	5.9354	2.4352	7.0841	1.3993	6.3205	2.8171	8.3473		7.7057	2.4350	8.6195	1.4028	7.0936	2.1835	5.6881	3.9100	9.2485	1.0947	8.2060	3.4256	9.6846	2.1689
C11	3.7603	4.1405	2.4276	5.5583	2.8043	6.3173	1.3951	6.4473	2.4350	7.7057		7.8062	1.4080	8.3612	3.8982	5.9599	2.1808	6.2061	3.4285	8.4028	1.0953	8.5734	2.1722	9.4555
C12	4.1405	3.7603	5.5583	2.4276	6.3173	2.8043	6.4473	1.3951	7.7057	2.4350	7.8062		8.3612	1.4080	5.9599	3.8982	6.2061	2.1808	8.4028	3.4285	8.5734	1.0953	9.4555	2.1722
C13	4.2214	4.9415	2.8066	6.3140	2.4246	7.2698	2.4326	6.9679	1.4028	8.6195	1.4080	8.3612		9.1021	3.4289	7.0651	3.4358	6.5133	2.1703	9.4132	2.1713	8.9969	1.0950	10.1922
C14	4.9415	4.2214	6.3140	2.8066	7.2698	2.4246	6.9679	2.4326	8.6195	1.4028	8.3612	1.4080	9.1021		7.0651	3.4289	6.5133	3.4358	9.4132	2.1703	8.9969	2.1713	10.1922	1.0950
H15	2.5489	3.8166	2.1526	4.6834	1.0945	6.0295	3.4214	4.6463	2.1835	7.0936	3.8982	5.9599	3.4289	7.0651		6.3637	4.3040	3.8115	2.5226	8.1104	4.9936	6.2887	4.3390	8.0671
H16	3.8166	2.5489	4.6834	2.1526	6.0295	1.0945	4.6463	3.4214	7.0936	2.1835	5.9599	3.8982	7.0651	3.4289	6.3637		3.8115	4.3040	8.1104	2.5226	6.2887	4.9936	8.0671	4.3390
H17	2.7525	2.4581	2.1596	3.8026	3.4225	4.2889	1.0933	4.9653	3.9100	5.6881	2.1808	6.2061	3.4358	6.5133	4.3040	3.8115		5.0603	5.0047	6.2968	2.5180	7.1202	4.3411	7.5905
H18	2.4581	2.7525	3.8026	2.1596	4.2889	3.4225	4.9653	1.0933	5.6881	3.9100	6.2061	2.1808	6.5133	3.4358	3.8115	4.3040	5.0603		6.2968	5.0047	7.1202	2.5180	7.5905	4.3411
H19	4.5534	5.6546	3.4272	6.8167	2.1652	8.0318	3.9118	7.0453	1.0947	9.2485	3.4285	8.4028	2.1703	9.4132	2.5226	8.1104	5.0047	6.2968		10.1876	4.3307	8.7962	2.5011	10.4544
H20	5.6546	4.5534	6.8167	3.4272	8.0318	2.1652	7.0453	3.9118	9.2485	1.0947	8.4028	3.4285	9.4132	2.1703	8.1104	2.5226	6.2968	5.0047	10.1876		8.7962	4.3307	10.4544	2.5011
H21	4.6625	4.8281	3.4217	6.2327	3.8996	6.8068	2.1598	7.2537	3.4256	8.2060	1.0953	8.5734	2.1713	8.9969	4.9936	6.2887	2.5180	7.1202	4.3307	8.7962		9.4058	2.4980	10.0822
H22	4.8281	4.6625	6.2327	3.4217	6.8068	3.8996	7.2537	2.1598	8.2060	3.4256	8.5734	1.0953	8.9969	2.1713	6.2887	4.9936	7.1202	2.5180	8.7962	4.3307	9.4058		10.0822	2.4980
H23	5.3161	6.0175	3.9016	7.3996	3.4175	8.3235	3.4218	8.0619	2.1689	9.6846	2.1722	9.4555	1.0950	10.1922	4.3390	8.0671	4.3411	7.5905	2.5011	10.4544	2.4980	10.0822		11.2833
H24	6.0175	5.3161	7.3996	3.9016	8.3235	3.4175	8.0619	3.4218	9.6846	2.1689	9.4555	2.1722	10.1922	1.0950	8.0671	4.3390	7.5905	4.3411	10.4544	2.5011	10.0822	2.4980	11.2833

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.149	N1	C3	C5	115.272
N1	C3	C7	124.890	N2	N1	C3	114.149
N2	C4	C6	115.272	N2	C4	C8	124.890
C3	C5	C9	120.226	C3	C5	H15	118.023
C3	C7	C11	119.625	C3	C7	H17	118.423
C4	C6	C10	120.226	C4	C6	H16	118.023
C4	C8	C12	119.625	C4	C8	H18	118.423
C5	C3	C7	119.838	C5	C9	C13	119.828
C5	C9	H19	119.994	C6	C4	C8	119.838
C6	C10	C14	119.828	C6	C10	H20	119.994
C7	C11	C13	120.413	C7	C11	H21	119.792
C8	C12	C14	120.413	C8	C12	H22	119.792
C9	C5	H15	121.751	C9	C13	C11	120.070
C9	C13	H23	120.032	C10	C6	H16	121.751
C10	C14	C12	120.070	C10	C14	H24	120.032
C11	C7	H17	121.952	C11	C13	H23	119.898
C12	C8	H18	121.952	C12	C14	H24	119.898
C13	C9	H19	120.178	C13	C11	H21	119.795
C14	C10	H20	120.178	C14	C12	H22	119.795

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.300
2	N	-0.300
3	C	0.259
4	C	0.259
5	C	-0.145
6	C	-0.145
7	C	-0.124
8	C	-0.124
9	C	-0.149
10	C	-0.149
11	C	-0.157
12	C	-0.157
13	C	-0.125
14	C	-0.125
15	H	0.148
16	H	0.148
17	H	0.161
18	H	0.161
19	H	0.144
20	H	0.144
21	H	0.145
22	H	0.145
23	H	0.143
24	H	0.143

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	-65.095	5.316	0.000
y	5.316	-67.810	0.000
z	0.000	0.000	-84.872

Traceless
	x	y	z
x	11.246	5.316	0.000
y	5.316	7.173	0.000
z	0.000	0.000	-18.419

Polar
3z²-r²	-36.839
x²-y²	2.716
xy	5.316
xz	0.000
yz	0.000

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

	x	y	z
x	36.965	12.740	0.000
y	12.740	31.447	0.000
z	0.000	0.000	6.780

<r²> (average value of r²) Å²

<r²>	1104.284
(<r²>)^1/2	33.231

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

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

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)