CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-571.983619
Energy at 298.15K	-571.995367
HF Energy	-571.983619
Nuclear repulsion energy	749.084569

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3267	3125	0.00
2	A_g	3260	3119	0.00
3	A_g	3247	3106	0.00
4	A_g	3235	3095	0.00
5	A_g	3223	3083	0.00
6	A_g	1683	1610	0.00
7	A_g	1668	1595	0.00
8	A_g	1551	1484	0.00
9	A_g	1537	1470	0.00
10	A_g	1504	1439	0.00
11	A_g	1418	1356	0.00
12	A_g	1378	1318	0.00
13	A_g	1243	1189	0.00
14	A_g	1223	1170	0.00
15	A_g	1199	1147	0.00
16	A_g	1124	1075	0.00
17	A_g	1066	1020	0.00
18	A_g	1044	999	0.00
19	A_g	952	911	0.00
20	A_g	703	672	0.00
21	A_g	646	618	0.00
22	A_g	312	299	0.00
23	A_g	223	213	0.00
24	A_u	1056	1010	1.63
25	A_u	1032	987	0.12
26	A_u	990	947	12.68
27	A_u	893	854	0.00
28	A_u	826	790	80.63
29	A_u	728	697	97.54
30	A_u	573	548	13.57
31	A_u	430	411	0.01
32	A_u	316	302	1.16
33	A_u	66	63	1.72
34	A_u	34	33	0.05
35	B_g	1055	1009	0.00
36	B_g	1032	987	0.00
37	B_g	985	942	0.00
38	B_g	894	855	0.00
39	B_g	807	772	0.00
40	B_g	723	691	0.00
41	B_g	507	485	0.00
42	B_g	434	415	0.00
43	B_g	279	267	0.00
44	B_g	126	120	0.00
45	B_u	3267	3125	17.94
46	B_u	3260	3118	31.53
47	B_u	3247	3106	50.63
48	B_u	3235	3095	23.52
49	B_u	3223	3083	1.87
50	B_u	1684	1611	5.13
51	B_u	1664	1592	5.61
52	B_u	1555	1487	14.74
53	B_u	1521	1455	17.28
54	B_u	1415	1353	9.25
55	B_u	1373	1314	1.37
56	B_u	1297	1241	33.20
57	B_u	1223	1170	0.49
58	B_u	1210	1158	38.27
59	B_u	1127	1078	15.26
60	B_u	1066	1019	15.68
61	B_u	1044	999	2.24
62	B_u	858	821	0.73
63	B_u	652	623	0.65
64	B_u	561	537	6.22
65	B_u	540	517	26.12
66	B_u	84	80	1.92

Unscaled Zero Point Vibrational Energy (zpe) 42796.9 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 40939.5 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 HSEh1PBE/6-31G

A	B	C
0.09111	0.00972	0.00878

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.001	0.635
N2	-0.001	-0.635
C3	1.279	1.248
C4	-1.279	-1.248
C5	1.277	2.647
C6	-1.277	-2.647
C7	2.491	0.541
C8	-2.491	-0.541
C9	2.483	3.344
C10	-2.483	-3.344
C11	3.691	1.243
C12	-3.691	-1.243
C13	3.691	2.644
C14	-3.691	-2.644
H15	0.321	3.157
H16	-0.321	-3.157
H17	2.462	-0.542
H18	-2.462	0.542
H19	2.482	4.429
H20	-2.482	-4.429
H21	4.632	0.703
H22	-4.632	-0.703
H23	4.632	3.184
H24	-4.632	-3.184

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		1.2708	1.4167	2.2770	2.3819	3.5224	2.4918	2.7565	3.6740	4.6916	3.7395	4.1427	4.2009	4.9383	2.5413	3.8056	2.7273	2.4647	4.5329	5.6406	4.6315	4.8231	5.2857	6.0048
N2	1.2708		2.2770	1.4167	3.5224	2.3819	2.7565	2.4918	4.6916	3.6740	4.1427	3.7395	4.9383	4.2009	3.8056	2.5413	2.4647	2.7273	5.6406	4.5329	4.8231	4.6315	6.0048	5.2857
C3	1.4167	2.2770		3.5734	1.3991	4.6584	1.4031	4.1732	2.4180	5.9363	2.4122	5.5592	2.7870	6.3122	2.1360	4.6856	2.1447	3.8065	3.4013	6.8096	3.3974	6.2248	3.8721	7.3878
C4	2.2770	1.4167	3.5734		4.6584	1.3991	4.1732	1.4031	5.9363	2.4180	5.5592	2.4122	6.3122	2.7870	4.6856	2.1360	3.8065	2.1447	6.8096	3.4013	6.2248	3.3974	7.3878	3.8721
C5	2.3819	3.5224	1.3991	4.6584		5.8776	2.4303	4.9363	1.3931	7.0735	2.7924	6.3098	2.4138	7.2577	1.0842	6.0192	3.4012	4.2907	2.1514	8.0125	3.8775	6.7930	3.3973	8.3018
C6	3.5224	2.3819	4.6584	1.3991	5.8776		4.9363	2.4303	7.0735	1.3931	6.3098	2.7924	7.2577	2.4138	6.0192	1.0842	4.2907	3.4012	8.0125	2.1514	6.7930	3.8775	8.3018	3.3973
C7	2.4918	2.7565	1.4031	4.1732	2.4303	4.9363		5.0990	2.8030	6.3123	1.3898	6.4348	2.4206	6.9547	3.3988	4.6456	1.0834	4.9529	3.8876	7.0315	2.1471	7.2316	3.4011	8.0387
C8	2.7565	2.4918	4.1732	1.4031	4.9363	2.4303	5.0990		6.3123	2.8030	6.4348	1.3898	6.9547	2.4206	4.6456	3.3988	4.9529	1.0834	7.0315	3.8876	7.2316	2.1471	8.0387	3.4011
C9	3.6740	4.6916	2.4180	5.9363	1.3931	7.0735	2.8030	6.3123		8.3309	2.4240	7.6919	1.3965	8.6011	2.1708	7.0798	3.8861	5.6838	1.0846	9.2240	3.4054	8.1861	2.1546	9.6565
C10	4.6916	3.6740	5.9363	2.4180	7.0735	1.3931	6.3123	2.8030	8.3309		7.6919	2.4240	8.6011	1.3965	7.0798	2.1708	5.6838	3.8861	9.2240	1.0846	8.1861	3.4054	9.6565	2.1546
C11	3.7395	4.1427	2.4122	5.5592	2.7924	6.3098	1.3898	6.4348	2.4240	7.6919		7.7895	1.4009	8.3428	3.8760	5.9538	2.1671	6.1925	3.4077	8.3834	1.0851	8.5479	2.1575	9.4272
C12	4.1427	3.7395	5.5592	2.4122	6.3098	2.7924	6.4348	1.3898	7.6919	2.4240	7.7895		8.3428	1.4009	5.9538	3.8760	6.1925	2.1671	8.3834	3.4077	8.5479	1.0851	9.4272	2.1575
C13	4.2009	4.9383	2.7870	6.3122	2.4138	7.2577	2.4206	6.9547	1.3965	8.6011	1.4009	8.3428		9.0804	3.4094	7.0524	3.4144	6.5018	2.1560	9.3880	2.1570	8.9711	1.0850	10.1606
C14	4.9383	4.2009	6.3122	2.7870	7.2577	2.4138	6.9547	2.4206	8.6011	1.3965	8.3428	1.4009	9.0804		7.0524	3.4094	6.5018	3.4144	9.3880	2.1560	8.9711	2.1570	10.1606	1.0850
H15	2.5413	3.8056	2.1360	4.6856	1.0842	6.0192	3.3988	4.6456	2.1708	7.0798	3.8760	5.9538	3.4094	7.0524		6.3456	4.2732	3.8181	2.5085	8.0868	4.9611	6.2791	4.3114	8.0458
H16	3.8056	2.5413	4.6856	2.1360	6.0192	1.0842	4.6456	3.3988	7.0798	2.1708	5.9538	3.8760	7.0524	3.4094	6.3456		3.8181	4.2732	8.0868	2.5085	6.2791	4.9611	8.0458	4.3114
H17	2.7273	2.4647	2.1447	3.8065	3.4012	4.2907	1.0834	4.9529	3.8861	5.6838	2.1671	6.1925	3.4144	6.5018	4.2732	3.8181		5.0408	4.9706	6.2892	2.5023	7.0958	4.3120	7.5697
H18	2.4647	2.7273	3.8065	2.1447	4.2907	3.4012	4.9529	1.0834	5.6838	3.8861	6.1925	2.1671	6.5018	3.4144	3.8181	4.2732	5.0408		6.2892	4.9706	7.0958	2.5023	7.5697	4.3120
H19	4.5329	5.6406	3.4013	6.8096	2.1514	8.0125	3.8876	7.0315	1.0846	9.2240	3.4077	8.3834	2.1560	9.3880	2.5085	8.0868	4.9706	6.2892		10.1544	4.3018	8.7725	2.4837	10.4200
H20	5.6406	4.5329	6.8096	3.4013	8.0125	2.1514	7.0315	3.8876	9.2240	1.0846	8.3834	3.4077	9.3880	2.1560	8.0868	2.5085	6.2892	4.9706	10.1544		8.7725	4.3018	10.4200	2.4837
H21	4.6315	4.8231	3.3974	6.2248	3.8775	6.7930	2.1471	7.2316	3.4054	8.1861	1.0851	8.5479	2.1570	8.9711	4.9611	6.2791	2.5023	7.0958	4.3018	8.7725		9.3708	2.4815	10.0467
H22	4.8231	4.6315	6.2248	3.3974	6.7930	3.8775	7.2316	2.1471	8.1861	3.4054	8.5479	1.0851	8.9711	2.1570	6.2791	4.9611	7.0958	2.5023	8.7725	4.3018	9.3708		10.0467	2.4815
H23	5.2857	6.0048	3.8721	7.3878	3.3973	8.3018	3.4011	8.0387	2.1546	9.6565	2.1575	9.4272	1.0850	10.1606	4.3114	8.0458	4.3120	7.5697	2.4837	10.4200	2.4815	10.0467		11.2418
H24	6.0048	5.2857	7.3878	3.8721	8.3018	3.3973	8.0387	3.4011	9.6565	2.1546	9.4272	2.1575	10.1606	1.0850	8.0458	4.3114	7.5697	4.3120	10.4200	2.4837	10.0467	2.4815	11.2418

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.725	N1	C3	C5	115.537
N1	C3	C7	124.175	N2	N1	C3	115.725
N2	C4	C6	115.537	N2	C4	C8	124.175
C3	C5	C9	119.985	C3	C5	H15	118.120
C3	C7	C11	119.469	C3	C7	H17	118.644
C4	C6	C10	119.985	C4	C6	H16	118.120
C4	C8	C12	119.469	C4	C8	H18	118.644
C5	C3	C7	120.288	C5	C9	C13	119.831
C5	C9	H19	120.012	C6	C4	C8	120.288
C6	C10	C14	119.831	C6	C10	H20	120.012
C7	C11	C13	120.309	C7	C11	H21	119.851
C8	C12	C14	120.309	C8	C12	H22	119.851
C9	C5	H15	121.895	C9	C13	C11	120.118
C9	C13	H23	119.989	C10	C6	H16	121.895
C10	C14	C12	120.118	C10	C14	H24	119.989
C11	C7	H17	121.887	C11	C13	H23	119.893
C12	C8	H18	121.887	C12	C14	H24	119.893
C13	C9	H19	120.157	C13	C11	H21	119.839
C14	C10	H20	120.157	C14	C12	H22	119.839

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	N	-0.306
2	N	-0.306
3	C	0.132
4	C	0.132
5	C	-0.120
6	C	-0.120
7	C	-0.082
8	C	-0.082
9	C	-0.182
10	C	-0.182
11	C	-0.191
12	C	-0.191
13	C	-0.146
14	C	-0.146
15	H	0.182
16	H	0.182
17	H	0.199
18	H	0.199
19	H	0.172
20	H	0.172
21	H	0.172
22	H	0.172
23	H	0.170
24	H	0.170

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	-64.771	5.689	0.000
y	5.689	-67.586	0.000
z	0.000	0.000	-86.033

Traceless
	x	y	z
x	12.038	5.689	0.000
y	5.689	7.816	0.000
z	0.000	0.000	-19.854

Polar
3z²-r²	-39.708
x²-y²	2.814
xy	5.689
xz	0.000
yz	0.000

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

	x	y	z
x	33.274	10.867	0.000
y	10.867	29.352	0.000
z	0.000	0.000	6.055

<r²> (average value of r²) Å²

<r²>	1100.161
(<r²>)^1/2	33.169

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)