CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-572.045207
Energy at 298.15K	-572.056193
HF Energy	-572.045207
Nuclear repulsion energy	746.336534

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3155	3103	0.00
2	A_g	3145	3093	0.00
3	A_g	3135	3084	0.00
4	A_g	3125	3073	0.00
5	A_g	3115	3063	0.00
6	A_g	1613	1587	0.00
7	A_g	1597	1570	0.00
8	A_g	1492	1468	0.00
9	A_g	1469	1445	0.00
10	A_g	1431	1407	0.00
11	A_g	1379	1356	0.00
12	A_g	1301	1280	0.00
13	A_g	1186	1166	0.00
14	A_g	1157	1138	0.00
15	A_g	1137	1118	0.00
16	A_g	1074	1056	0.00
17	A_g	1022	1005	0.00
18	A_g	988	972	0.00
19	A_g	915	900	0.00
20	A_g	663	652	0.00
21	A_g	605	595	0.00
22	A_g	300	295	0.00
23	A_g	218	214	0.00
24	A_u	966	950	1.08
25	A_u	944	928	0.02
26	A_u	915	900	7.94
27	A_u	831	817	0.00
28	A_u	773	761	55.45
29	A_u	681	670	60.21
30	A_u	539	530	7.88
31	A_u	402	395	0.01
32	A_u	295	290	0.71
33	A_u	60	59	1.30
34	A_u	26	26	0.09
35	B_g	965	950	0.00
36	B_g	944	928	0.00
37	B_g	910	895	0.00
38	B_g	832	818	0.00
39	B_g	754	741	0.00
40	B_g	675	664	0.00
41	B_g	472	464	0.00
42	B_g	405	399	0.00
43	B_g	245	241	0.00
44	B_g	105	103	0.00
45	B_u	3155	3103	13.97
46	B_u	3145	3093	47.15
47	B_u	3135	3084	44.95
48	B_u	3125	3073	21.57
49	B_u	3114	3063	5.48
50	B_u	1611	1585	6.02
51	B_u	1593	1566	3.75
52	B_u	1484	1460	8.03
53	B_u	1455	1431	12.22
54	B_u	1375	1353	6.25
55	B_u	1296	1274	1.83
56	B_u	1236	1216	24.87
57	B_u	1157	1138	0.26
58	B_u	1147	1128	35.23
59	B_u	1077	1060	14.47
60	B_u	1022	1005	10.91
61	B_u	987	971	4.01
62	B_u	820	807	0.77
63	B_u	611	601	0.72
64	B_u	529	521	6.70
65	B_u	517	508	23.25
66	B_u	83	82	1.75

Unscaled Zero Point Vibrational Energy (zpe) 40816.5 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 40143.1 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 PBEPBEultrafine/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 PBEPBEultrafine/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.008	0.638
N2	0.008	-0.638
C3	1.278	1.235
C4	-1.278	-1.235
C5	1.287	2.644
C6	-1.287	-2.644
C7	2.500	0.524
C8	-2.500	-0.524
C9	2.500	3.342
C10	-2.500	-3.342
C11	3.706	1.226
C12	-3.706	-1.226
C13	3.711	2.634
C14	-3.711	-2.634
H15	0.323	3.164
H16	-0.323	-3.164
H17	2.466	-0.568
H18	-2.466	0.568
H19	2.502	4.436
H20	-2.502	-4.436
H21	4.654	0.678
H22	-4.654	-0.678
H23	4.663	3.176
H24	-4.663	-3.176

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	1.4182	2.2631	2.3879	3.5227	2.5108	2.7494	3.6878	4.6954	3.7604	4.1408	4.2212	4.9415	2.5474	3.8151	2.7533	2.4591	4.5527	5.6541	4.6628	4.8288	5.3159	6.0176
N2	1.2765		2.2631	1.4182	3.5227	2.3879	2.7494	2.5108	4.6954	3.6878	4.1408	3.7604	4.9415	4.2212	3.8151	2.5474	2.4591	2.7533	5.6541	4.5527	4.8288	4.6628	6.0176	5.3159
C3	1.4182	2.2631		3.5547	1.4093	4.6507	1.4135	4.1676	2.4352	5.9346	2.4277	5.5585	2.8066	6.3138	2.1521	4.6814	2.1599	3.8035	3.4272	6.8157	3.4218	6.2333	3.9016	7.3994
C4	2.2631	1.4182	3.5547		4.6507	1.4093	4.1676	1.4135	5.9346	2.4352	5.5585	2.4277	6.3138	2.8066	4.6814	2.1521	3.8035	2.1599	6.8157	3.4272	6.2333	3.4218	7.3994	3.9016
C5	2.3879	3.5227	1.4093	4.6507		5.8816	2.4426	4.9375	1.3993	7.0831	2.8042	6.3171	2.4246	7.2692	1.0945	6.0273	3.4226	4.2890	2.1651	8.0306	3.8996	6.8070	3.4175	8.3230
C6	3.5227	2.3879	4.6507	1.4093	5.8816		4.9375	2.4426	7.0831	1.3993	6.3171	2.8042	7.2692	2.4246	6.0273	1.0945	4.2890	3.4226	8.0306	2.1651	6.8070	3.8996	8.3230	3.4175
C7	2.5108	2.7494	1.4135	4.1676	2.4426	4.9375		5.1086	2.8172	6.3201	1.3952	6.4478	2.4327	6.9680	3.4211	4.6448	1.0933	4.9665	3.9119	7.0446	2.1599	7.2545	3.4219	8.0620
C8	2.7494	2.5108	4.1676	1.4135	4.9375	2.4426	5.1086		6.3201	2.8172	6.4478	1.3952	6.9680	2.4327	4.6448	3.4211	4.9665	1.0933	7.0446	3.9119	7.2545	2.1599	8.0620	3.4219
C9	3.6878	4.6954	2.4352	5.9346	1.3993	7.0831	2.8172	6.3201		8.3465	2.4350	7.7055	1.4028	8.6190	2.1838	7.0917	3.9102	5.6882	1.0947	9.2474	3.4256	8.2062	2.1690	9.6842
C10	4.6954	3.6878	5.9346	2.4352	7.0831	1.3993	6.3201	2.8172	8.3465		7.7055	2.4350	8.6190	1.4028	7.0917	2.1838	5.6882	3.9102	9.2474	1.0947	8.2062	3.4256	9.6842	2.1690
C11	3.7604	4.1408	2.4277	5.5585	2.8042	6.3171	1.3952	6.4478	2.4350	7.7055		7.8067	1.4080	8.3614	3.8982	5.9587	2.1809	6.2072	3.4285	8.4023	1.0953	8.5742	2.1722	9.4557
C12	4.1408	3.7604	5.5585	2.4277	6.3171	2.8042	6.4478	1.3952	7.7055	2.4350	7.8067		8.3614	1.4080	5.9587	3.8982	6.2072	2.1809	8.4023	3.4285	8.5742	1.0953	9.4557	2.1722
C13	4.2212	4.9415	2.8066	6.3138	2.4246	7.2692	2.4327	6.9680	1.4028	8.6190	1.4080	8.3614		9.1019	3.4290	7.0636	3.4359	6.5139	2.1704	9.4124	2.1713	8.9974	1.0950	10.1921
C14	4.9415	4.2212	6.3138	2.8066	7.2692	2.4246	6.9680	2.4327	8.6190	1.4028	8.3614	1.4080	9.1019		7.0636	3.4290	6.5139	3.4359	9.4124	2.1704	8.9974	2.1713	10.1921	1.0950
H15	2.5474	3.8151	2.1521	4.6814	1.0945	6.0273	3.4211	4.6448	2.1838	7.0917	3.8982	5.9587	3.4290	7.0636		6.3607	4.3039	3.8105	2.5229	8.1083	4.9935	6.2880	4.3392	8.0657
H16	3.8151	2.5474	4.6814	2.1521	6.0273	1.0945	4.6448	3.4211	7.0917	2.1838	5.9587	3.8982	7.0636	3.4290	6.3607		3.8105	4.3039	8.1083	2.5229	6.2880	4.9935	8.0657	4.3392
H17	2.7533	2.4591	2.1599	3.8035	3.4226	4.2890	1.0933	4.9665	3.9102	5.6882	2.1809	6.2072	3.4359	6.5139	4.3039	3.8105		5.0623	5.0049	6.2965	2.5181	7.1216	4.3411	7.5910
H18	2.4591	2.7533	3.8035	2.1599	4.2890	3.4226	4.9665	1.0933	5.6882	3.9102	6.2072	2.1809	6.5139	3.4359	3.8105	4.3039	5.0623		6.2965	5.0049	7.1216	2.5181	7.5910	4.3411
H19	4.5527	5.6541	3.4272	6.8157	2.1651	8.0306	3.9119	7.0446	1.0947	9.2474	3.4285	8.4023	2.1704	9.4124	2.5229	8.1083	5.0049	6.2965		10.1864	4.3308	8.7960	2.5013	10.4537
H20	5.6541	4.5527	6.8157	3.4272	8.0306	2.1651	7.0446	3.9119	9.2474	1.0947	8.4023	3.4285	9.4124	2.1704	8.1083	2.5229	6.2965	5.0049	10.1864		8.7960	4.3308	10.4537	2.5013
H21	4.6628	4.8288	3.4218	6.2333	3.8996	6.8070	2.1599	7.2545	3.4256	8.2062	1.0953	8.5742	2.1713	8.9974	4.9935	6.2880	2.5181	7.1216	4.3308	8.7960		9.4069	2.4980	10.0827
H22	4.8288	4.6628	6.2333	3.4218	6.8070	3.8996	7.2545	2.1599	8.2062	3.4256	8.5742	1.0953	8.9974	2.1713	6.2880	4.9935	7.1216	2.5181	8.7960	4.3308	9.4069		10.0827	2.4980
H23	5.3159	6.0176	3.9016	7.3994	3.4175	8.3230	3.4219	8.0620	2.1690	9.6842	2.1722	9.4557	1.0950	10.1921	4.3392	8.0657	4.3411	7.5910	2.5013	10.4537	2.4980	10.0827		11.2832
H24	6.0176	5.3159	7.3994	3.9016	8.3230	3.4175	8.0620	3.4219	9.6842	2.1690	9.4557	2.1722	10.1921	1.0950	8.0657	4.3392	7.5910	4.3411	10.4537	2.5013	10.0827	2.4980	11.2832

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.141	N1	C3	C5	115.240
N1	C3	C7	124.922	N2	N1	C3	114.141
N2	C4	C6	115.240	N2	C4	C8	124.922
C3	C5	C9	120.232	C3	C5	H15	117.988
C3	C7	C11	119.619	C3	C7	H17	118.437
C4	C6	C10	120.232	C4	C6	H16	117.988
C4	C8	C12	119.619	C4	C8	H18	118.437
C5	C3	C7	119.838	C5	C9	C13	119.826
C5	C9	H19	119.987	C6	C4	C8	119.838
C6	C10	C14	119.826	C6	C10	H20	119.987
C7	C11	C13	120.415	C7	C11	H21	119.796
C8	C12	C14	120.415	C8	C12	H22	119.796
C9	C5	H15	121.780	C9	C13	C11	120.069
C9	C13	H23	120.032	C10	C6	H16	121.780
C10	C14	C12	120.069	C10	C14	H24	120.032
C11	C7	H17	121.944	C11	C13	H23	119.899
C12	C8	H18	121.944	C12	C14	H24	119.899
C13	C9	H19	120.187	C13	C11	H21	119.789
C14	C10	H20	120.187	C14	C12	H22	119.789

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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	-65.089	5.313	0.000
y	5.313	-67.821	0.000
z	0.000	0.000	-84.872

Traceless
	x	y	z
x	11.257	5.313	0.000
y	5.313	7.160	0.000
z	0.000	0.000	-18.417

Polar
3z²-r²	-36.834
x²-y²	2.732
xy	5.313
xz	0.000
yz	0.000

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

	x	y	z
x	36.975	12.739	0.000
y	12.739	31.438	0.000
z	0.000	0.000	6.780

<r²> (average value of r²) Å²

<r²>	1104.209
(<r²>)^1/2	33.230

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

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

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)