CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-568.923201
Energy at 298.15K	-568.935024
HF Energy	-568.923201
Nuclear repulsion energy	749.796040

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 PBE1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3261	3132	0.00
2	A_g	3250	3122	0.00
3	A_g	3238	3110	0.00
4	A_g	3227	3099	0.00
5	A_g	3216	3088	0.00
6	A_g	1653	1588	0.00
7	A_g	1637	1572	0.00
8	A_g	1538	1477	0.00
9	A_g	1520	1459	0.00
10	A_g	1412	1356	0.00
11	A_g	1371	1317	0.00
12	A_g	1366	1312	0.00
13	A_g	1235	1186	0.00
14	A_g	1230	1181	0.00
15	A_g	1167	1121	0.00
16	A_g	1118	1074	0.00
17	A_g	1061	1019	0.00
18	A_g	1043	1002	0.00
19	A_g	937	900	0.00
20	A_g	705	677	0.00
21	A_g	651	625	0.00
22	A_g	308	296	0.00
23	A_g	223	214	0.00
24	A_u	1074	1032	6.05
25	A_u	1047	1005	0.01
26	A_u	1006	966	16.37
27	A_u	896	861	0.00
28	A_u	838	805	58.57
29	A_u	739	710	141.05
30	A_u	577	554	21.03
31	A_u	434	417	0.00
32	A_u	316	303	0.69
33	A_u	67	64	1.70
34	A_u	39	38	0.08
35	B_g	1072	1030	0.00
36	B_g	1047	1006	0.00
37	B_g	1000	960	0.00
38	B_g	897	862	0.00
39	B_g	818	785	0.00
40	B_g	736	707	0.00
41	B_g	514	494	0.00
42	B_g	438	421	0.00
43	B_g	282	271	0.00
44	B_g	135	129	0.00
45	B_u	3261	3132	9.45
46	B_u	3250	3122	14.66
47	B_u	3238	3110	26.44
48	B_u	3227	3099	13.44
49	B_u	3216	3088	1.33
50	B_u	1653	1588	1.67
51	B_u	1634	1570	7.34
52	B_u	1543	1482	27.94
53	B_u	1512	1452	19.70
54	B_u	1378	1323	5.67
55	B_u	1363	1309	5.57
56	B_u	1263	1213	9.73
57	B_u	1230	1181	0.22
58	B_u	1206	1158	50.31
59	B_u	1121	1077	17.78
60	B_u	1059	1017	19.31
61	B_u	1043	1002	0.43
62	B_u	847	813	0.72
63	B_u	656	630	0.44
64	B_u	562	540	8.01
65	B_u	533	512	24.17
66	B_u	83	79	1.75

Unscaled Zero Point Vibrational Energy (zpe) 42607.3 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 40920.0 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 PBE1PBE/3-21G

A	B	C
0.09138	0.00975	0.00881

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.018	0.642
N2	0.018	-0.642
C3	1.265	1.258
C4	-1.265	-1.258
C5	1.271	2.654
C6	-1.271	-2.654
C7	2.476	0.555
C8	-2.476	-0.555
C9	2.476	3.349
C10	-2.476	-3.349
C11	3.677	1.249
C12	-3.677	-1.249
C13	3.681	2.648
C14	-3.681	-2.648
H15	0.316	3.167
H16	-0.316	-3.167
H17	2.435	-0.527
H18	-2.435	0.527
H19	2.476	4.433
H20	-2.476	-4.433
H21	4.616	0.705
H22	-4.616	-0.705
H23	4.622	3.187
H24	-4.622	-3.187

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		1.2839	1.4228	2.2721	2.3895	3.5260	2.4948	2.7337	3.6806	4.6870	3.7442	4.1186	4.2073	4.9230	2.5473	3.8203	2.7171	2.4203	4.5384	5.6392	4.6338	4.7912	5.2917	5.9878
N2	1.2839		2.2721	1.4228	3.5260	2.3895	2.7337	2.4948	4.6870	3.6806	4.1186	3.7442	4.9230	4.2073	3.8203	2.5473	2.4203	2.7171	5.6392	4.5384	4.7912	4.6338	5.9878	5.2917
C3	1.4228	2.2721		3.5673	1.3966	4.6616	1.3997	4.1565	2.4167	5.9340	2.4121	5.5410	2.7871	6.3014	2.1321	4.6986	2.1340	3.7716	3.3990	6.8105	3.3961	6.1995	3.8717	7.3759
C4	2.2721	1.4228	3.5673		4.6616	1.3966	4.1565	1.3997	5.9340	2.4167	5.5410	2.4121	6.3014	2.7871	4.6986	2.1321	3.7716	2.1340	6.8105	3.3990	6.1995	3.3961	7.3759	3.8717
C5	2.3895	3.5260	1.3966	4.6616		5.8853	2.4203	4.9329	1.3910	7.0763	2.7867	6.3016	2.4100	7.2542	1.0835	6.0336	3.3874	4.2731	2.1492	8.0170	3.8714	6.7775	3.3932	8.2967
C6	3.5260	2.3895	4.6616	1.3966	5.8853		4.9329	2.4203	7.0763	1.3910	6.3016	2.7867	7.2542	2.4100	6.0336	1.0835	4.2731	3.3874	8.0170	2.1492	6.7775	3.8714	8.2967	3.3932
C7	2.4948	2.7337	1.3997	4.1565	2.4203	4.9329		5.0741	2.7940	6.3053	1.3872	6.4114	2.4147	6.9394	3.3889	4.6527	1.0826	4.9109	3.8782	7.0289	2.1454	7.2024	3.3957	8.0233
C8	2.7337	2.4948	4.1565	1.3997	4.9329	2.4203	5.0741		6.3053	2.7940	6.4114	1.3872	6.9394	2.4147	4.6527	3.3889	4.9109	1.0826	7.0289	3.8782	7.2024	2.1454	8.0233	3.3957
C9	3.6806	4.6870	2.4167	5.9340	1.3910	7.0763	2.7940	6.3053		8.3295	2.4198	7.6807	1.3944	8.5941	2.1670	7.0890	3.8761	5.6641	1.0842	9.2243	3.4015	8.1685	2.1524	9.6482
C10	4.6870	3.6806	5.9340	2.4167	7.0763	1.3910	6.3053	2.7940	8.3295		7.6807	2.4198	8.5941	1.3944	7.0890	2.1670	5.6641	3.8761	9.2243	1.0842	8.1685	3.4015	9.6482	2.1524
C11	3.7442	4.1186	2.4121	5.5410	2.7867	6.3016	1.3872	6.4114	2.4198	7.6807		7.7663	1.3989	8.3255	3.8697	5.9534	2.1665	6.1547	3.4035	8.3754	1.0847	8.5197	2.1560	9.4096
C12	4.1186	3.7442	5.5410	2.4121	6.3016	2.7867	6.4114	1.3872	7.6807	2.4198	7.7663		8.3255	1.3989	5.9534	3.8697	6.1547	2.1665	8.3754	3.4035	8.5197	1.0847	9.4096	2.1560
C13	4.2073	4.9230	2.7871	6.3014	2.4100	7.2542	2.4147	6.9394	1.3944	8.5941	1.3989	8.3255		9.0679	3.4043	7.0557	3.4099	6.4732	2.1539	9.3833	2.1556	8.9482	1.0846	10.1473
C14	4.9230	4.2073	6.3014	2.7871	7.2542	2.4100	6.9394	2.4147	8.5941	1.3944	8.3255	1.3989	9.0679		7.0557	3.4043	6.4732	3.4099	9.3833	2.1539	8.9482	2.1556	10.1473	1.0846
H15	2.5473	3.8203	2.1321	4.6986	1.0835	6.0336	3.3889	4.6527	2.1670	7.0890	3.8697	5.9534	3.4043	7.0557		6.3654	4.2584	3.8133	2.5040	8.0971	4.9544	6.2704	4.3057	8.0468
H16	3.8203	2.5473	4.6986	2.1321	6.0336	1.0835	4.6527	3.3889	7.0890	2.1670	5.9534	3.8697	7.0557	3.4043	6.3654		3.8133	4.2584	8.0971	2.5040	6.2704	4.9544	8.0468	4.3057
H17	2.7171	2.4203	2.1340	3.7716	3.3874	4.2731	1.0826	4.9109	3.8761	5.6641	2.1665	6.1547	3.4099	6.4732	4.2584	3.8133		4.9832	4.9602	6.2758	2.5044	7.0532	4.3093	7.5417
H18	2.4203	2.7171	3.7716	2.1340	4.2731	3.3874	4.9109	1.0826	5.6641	3.8761	6.1547	2.1665	6.4732	3.4099	3.8133	4.2584	4.9832		6.2758	4.9602	7.0532	2.5044	7.5417	4.3093
H19	4.5384	5.6392	3.3990	6.8105	2.1492	8.0170	3.8782	7.0289	1.0842	9.2243	3.4035	8.3754	2.1539	9.3833	2.5040	8.0971	4.9602	6.2758		10.1561	4.2983	8.7580	2.4815	10.4138
H20	5.6392	4.5384	6.8105	3.3990	8.0170	2.1492	7.0289	3.8782	9.2243	1.0842	8.3754	3.4035	9.3833	2.1539	8.0971	2.5040	6.2758	4.9602	10.1561		8.7580	4.2983	10.4138	2.4815
H21	4.6338	4.7912	3.3961	6.1995	3.8714	6.7775	2.1454	7.2024	3.4015	8.1685	1.0847	8.5197	2.1556	8.9482	4.9544	6.2704	2.5044	7.0532	4.2983	8.7580		9.3385	2.4813	10.0239
H22	4.7912	4.6338	6.1995	3.3961	6.7775	3.8714	7.2024	2.1454	8.1685	3.4015	8.5197	1.0847	8.9482	2.1556	6.2704	4.9544	7.0532	2.5044	8.7580	4.2983	9.3385		10.0239	2.4813
H23	5.2917	5.9878	3.8717	7.3759	3.3932	8.2967	3.3957	8.0233	2.1524	9.6482	2.1560	9.4096	1.0846	10.1473	4.3057	8.0468	4.3093	7.5417	2.4815	10.4138	2.4813	10.0239		11.2278
H24	5.9878	5.2917	7.3759	3.8717	8.2967	3.3932	8.0233	3.3957	9.6482	2.1524	9.4096	2.1560	10.1473	1.0846	8.0468	4.3057	7.5417	4.3093	10.4138	2.4815	10.0239	2.4813	11.2278

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.069	N1	C3	C5	115.889
N1	C3	C7	124.225	N2	N1	C3	114.069
N2	C4	C6	115.889	N2	C4	C8	124.225
C3	C5	C9	120.214	C3	C5	H15	118.011
C3	C7	C11	119.880	C3	C7	H17	117.992
C4	C6	C10	120.214	C4	C6	H16	118.011
C4	C8	C12	119.880	C4	C8	H18	117.992
C5	C3	C7	119.886	C5	C9	C13	119.817
C5	C9	H19	120.017	C6	C4	C8	119.886
C6	C10	C14	119.817	C6	C10	H20	120.017
C7	C11	C13	120.149	C7	C11	H21	119.941
C8	C12	C14	120.149	C8	C12	H22	119.941
C9	C5	H15	121.776	C9	C13	C11	120.055
C9	C13	H23	119.994	C10	C6	H16	121.776
C10	C14	C12	120.055	C10	C14	H24	119.994
C11	C7	H17	122.128	C11	C13	H23	119.950
C12	C8	H18	122.128	C12	C14	H24	119.950
C13	C9	H19	120.166	C13	C11	H21	119.911
C14	C10	H20	120.166	C14	C12	H22	119.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.352
2	N	-0.352
3	C	0.214
4	C	0.214
5	C	-0.185
6	C	-0.185
7	C	-0.184
8	C	-0.184
9	C	-0.230
10	C	-0.230
11	C	-0.231
12	C	-0.231
13	C	-0.212
14	C	-0.212
15	H	0.240
16	H	0.240
17	H	0.251
18	H	0.251
19	H	0.230
20	H	0.230
21	H	0.230
22	H	0.230
23	H	0.229
24	H	0.229

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	-64.445	5.453	0.000
y	5.453	-66.822	0.000
z	0.000	0.000	-88.249

Traceless
	x	y	z
x	13.091	5.453	0.000
y	5.453	9.525	0.000
z	0.000	0.000	-22.616

Polar
3z²-r²	-45.232
x²-y²	2.377
xy	5.453
xz	0.000
yz	0.000

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

	x	y	z
x	31.778	10.481	0.000
y	10.481	28.194	0.000
z	0.000	0.000	4.925

<r²> (average value of r²) Å²

<r²>	1097.448
(<r²>)^1/2	33.128

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: PBE1PBE/3-21G

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: PBE1PBE/3-21G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)