CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G(2df,p)

	hartrees
Energy at 0K	-571.356949
Energy at 298.15K
HF Energy	-569.149991
Nuclear repulsion energy	751.701970

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 CCD/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31G(2df,p)

A	B	C
0.09174	0.00980	0.00886

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

Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.012	0.623
N2	0.012	-0.623
C3	1.281	1.230
C4	-1.281	-1.230
C5	1.281	2.622
C6	-1.281	-2.622
C7	2.487	0.523
C8	-2.487	-0.523
C9	2.487	3.319
C10	-2.487	-3.319
C11	3.685	1.223
C12	-3.685	-1.223
C13	3.689	2.620
C14	-3.689	-2.620
H15	0.330	3.138
H16	-0.330	-3.138
H17	2.466	-0.558
H18	-2.466	0.558
H19	2.486	4.402
H20	-2.486	-4.402
H21	4.623	0.681
H22	-4.623	-0.681
H23	4.630	3.157
H24	-4.630	-3.157

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		1.2463	1.4287	2.2464	2.3809	3.4844	2.5008	2.7271	3.6758	4.6544	3.7450	4.1105	4.2051	4.9025	2.5384	3.7747	2.7448	2.4546	4.5297	5.6008	4.6352	4.7919	5.2882	5.9675
N2	1.2463		2.2464	1.4287	3.4844	2.3809	2.7271	2.5008	4.6544	3.6758	4.1105	3.7450	4.9025	4.2051	3.7747	2.5384	2.4546	2.7448	5.6008	4.5297	4.7919	4.6352	5.9675	5.2882
C3	1.4287	2.2464		3.5527	1.3916	4.6269	1.3980	4.1558	2.4115	5.9071	2.4034	5.5389	2.7797	6.2869	2.1320	4.6562	2.1452	3.8067	3.3925	6.7758	3.3865	6.2059	3.8631	7.3612
C4	2.2464	1.4287	3.5527		4.6269	1.3916	4.1558	1.3980	5.9071	2.4115	5.5389	2.4034	6.2869	2.7797	4.6562	2.1320	3.8067	2.1452	6.7758	3.3925	6.2059	3.3865	7.3612	3.8631
C5	2.3809	3.4844	1.3916	4.6269		5.8367	2.4207	4.9079	1.3923	7.0351	2.7807	6.2806	2.4074	7.2235	1.0828	5.9813	3.3935	4.2779	2.1490	7.9703	3.8642	6.7655	3.3906	8.2666
C6	3.4844	2.3809	4.6269	1.3916	5.8367		4.9079	2.4207	7.0351	1.3923	6.2806	2.7807	7.2235	2.4074	5.9813	1.0828	4.2779	3.3935	7.9703	2.1490	6.7655	3.8642	8.2666	3.3906
C7	2.5008	2.7271	1.3980	4.1558	2.4207	4.9079		5.0822	2.7963	6.2844	1.3876	6.4135	2.4172	6.9291	3.3904	4.6189	1.0810	4.9526	3.8794	6.9982	2.1420	7.2109	3.3958	8.0114
C8	2.7271	2.5008	4.1558	1.3980	4.9079	2.4207	5.0822		6.2844	2.7963	6.4135	1.3876	6.9291	2.4172	4.6189	3.3904	4.9526	1.0810	6.9982	3.8794	7.2109	2.1420	8.0114	3.3958
C9	3.6758	4.6544	2.4115	5.9071	1.3923	7.0351	2.7963	6.2844		8.2944	2.4141	7.6625	1.3907	8.5677	2.1646	7.0447	3.8772	5.6699	1.0831	9.1834	3.3942	8.1577	2.1490	9.6219
C10	4.6544	3.6758	5.9071	2.4115	7.0351	1.3923	6.2844	2.7963	8.2944		7.6625	2.4141	8.5677	1.3907	7.0447	2.1646	5.6699	3.8772	9.1834	1.0831	8.1577	3.3942	9.6219	2.1490
C11	3.7450	4.1105	2.4034	5.5389	2.7807	6.2806	1.3876	6.4135	2.4141	7.6625		7.7646	1.3967	8.3147	3.8632	5.9275	2.1583	6.1862	3.3977	8.3493	1.0834	8.5230	2.1526	9.3974
C12	4.1105	3.7450	5.5389	2.4034	6.2806	2.7807	6.4135	1.3876	7.6625	2.4141	7.7646		8.3147	1.3967	5.9275	3.8632	6.1862	2.1583	8.3493	3.3977	8.5230	1.0834	9.3974	2.1526
C13	4.2051	4.9025	2.7797	6.2869	2.4074	7.2235	2.4172	6.9291	1.3907	8.5677	1.3967	8.3147		9.0489	3.3990	7.0216	3.4051	6.4907	2.1506	9.3502	2.1518	8.9433	1.0834	10.1276
C14	4.9025	4.2051	6.2869	2.7797	7.2235	2.4074	6.9291	2.4172	8.5677	1.3907	8.3147	1.3967	9.0489		7.0216	3.3990	6.4907	3.4051	9.3502	2.1506	8.9433	2.1518	10.1276	1.0834
H15	2.5384	3.7747	2.1320	4.6562	1.0828	5.9813	3.3904	4.6189	2.1646	7.0447	3.8632	5.9275	3.3990	7.0216		6.3111	4.2693	3.8041	2.4989	8.0487	4.9467	6.2543	4.3000	8.0141
H16	3.7747	2.5384	4.6562	2.1320	5.9813	1.0828	4.6189	3.3904	7.0447	2.1646	5.9275	3.8632	7.0216	3.3990	6.3111		3.8041	4.2693	8.0487	2.4989	6.2543	4.9467	8.0141	4.3000
H17	2.7448	2.4546	2.1452	3.8067	3.3935	4.2779	1.0810	4.9526	3.8772	5.6699	2.1583	6.1862	3.4051	6.4907	4.2693	3.8041		5.0562	4.9602	6.2681	2.4879	7.0897	4.2995	7.5563
H18	2.4546	2.7448	3.8067	2.1452	4.2779	3.3935	4.9526	1.0810	5.6699	3.8772	6.1862	2.1583	6.4907	3.4051	3.8041	4.2693	5.0562		6.2681	4.9602	7.0897	2.4879	7.5563	4.2995
H19	4.5297	5.6008	3.3925	6.7758	2.1490	7.9703	3.8794	6.9982	1.0831	9.1834	3.3977	8.3493	2.1506	9.3502	2.4989	8.0487	4.9602	6.2681		10.1104	4.2910	8.7389	2.4793	10.3809
H20	5.6008	4.5297	6.7758	3.3925	7.9703	2.1490	6.9982	3.8794	9.1834	1.0831	8.3493	3.3977	9.3502	2.1506	8.0487	2.4989	6.2681	4.9602	10.1104		8.7389	4.2910	10.3809	2.4793
H21	4.6352	4.7919	3.3865	6.2059	3.8642	6.7655	2.1420	7.2109	3.3942	8.1577	1.0834	8.5230	2.1518	8.9433	4.9467	6.2543	2.4879	7.0897	4.2910	8.7389		9.3457	2.4759	10.0170
H22	4.7919	4.6352	6.2059	3.3865	6.7655	3.8642	7.2109	2.1420	8.1577	3.3942	8.5230	1.0834	8.9433	2.1518	6.2543	4.9467	7.0897	2.4879	8.7389	4.2910	9.3457		10.0170	2.4759
H23	5.2882	5.9675	3.8631	7.3612	3.3906	8.2666	3.3958	8.0114	2.1490	9.6219	2.1526	9.3974	1.0834	10.1276	4.3000	8.0141	4.2995	7.5563	2.4793	10.3809	2.4759	10.0170		11.2071
H24	5.9675	5.2882	7.3612	3.8631	8.2666	3.3906	8.0114	3.3958	9.6219	2.1490	9.3974	2.1526	10.1276	1.0834	8.0141	4.3000	7.5563	4.2995	10.3809	2.4793	10.0170	2.4759	11.2071

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.058	N1	C3	C5	115.167
N1	C3	C7	124.425	N2	N1	C3	114.058
N2	C4	C6	115.167	N2	C4	C8	124.425
C3	C5	C9	120.048	C3	C5	H15	118.471
C3	C7	C11	119.271	C3	C7	H17	119.299
C4	C6	C10	120.048	C4	C6	H16	118.471
C4	C8	C12	119.271	C4	C8	H18	119.299
C5	C3	C7	120.408	C5	C9	C13	119.775
C5	C9	H19	119.973	C6	C4	C8	120.408
C6	C10	C14	119.775	C6	C10	H20	119.973
C7	C11	C13	120.486	C7	C11	H21	119.685
C8	C12	C14	120.486	C8	C12	H22	119.685
C9	C5	H15	121.481	C9	C13	C11	120.011
C9	C13	H23	120.077	C10	C6	H16	121.481
C10	C14	C12	120.011	C10	C14	H24	120.077
C11	C7	H17	121.430	C11	C13	H23	119.912
C12	C8	H18	121.430	C12	C14	H24	119.912
C13	C9	H19	120.252	C13	C11	H21	119.828
C14	C10	H20	120.252	C14	C12	H22	119.828

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: CCD/6-31G(2df,p)

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: CCD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)