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	-572.136821
Energy at 298.15K	-572.148241
HF Energy	-572.136821
Nuclear repulsion energy	752.091363

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	3255	3095	0.00
2	A_g	3244	3085	0.00
3	A_g	3234	3075	0.00
4	A_g	3223	3065	0.00
5	A_g	3213	3055	0.00
6	A_g	1687	1604	0.00
7	A_g	1670	1588	0.00
8	A_g	1598	1520	0.00
9	A_g	1530	1455	0.00
10	A_g	1507	1433	0.00
11	A_g	1402	1334	0.00
12	A_g	1349	1283	0.00
13	A_g	1232	1172	0.00
14	A_g	1193	1134	0.00
15	A_g	1182	1125	0.00
16	A_g	1110	1055	0.00
17	A_g	1058	1006	0.00
18	A_g	1023	973	0.00
19	A_g	951	904	0.00
20	A_g	685	652	0.00
21	A_g	625	595	0.00
22	A_g	309	294	0.00
23	A_g	226	215	0.00
24	A_u	1013	964	1.06
25	A_u	992	944	0.04
26	A_u	958	912	9.47
27	A_u	868	825	0.00
28	A_u	804	765	65.03
29	A_u	708	674	67.80
30	A_u	563	535	9.70
31	A_u	419	398	0.02
32	A_u	310	295	0.70
33	A_u	65	62	1.33
34	A_u	27	26	0.04
35	B_g	1013	964	0.00
36	B_g	993	944	0.00
37	B_g	953	907	0.00
38	B_g	869	826	0.00
39	B_g	784	745	0.00
40	B_g	702	667	0.00
41	B_g	492	468	0.00
42	B_g	422	402	0.00
43	B_g	261	248	0.00
44	B_g	107	101	0.00
45	B_u	3255	3095	10.37
46	B_u	3243	3084	36.81
47	B_u	3234	3075	43.66
48	B_u	3223	3065	20.51
49	B_u	3213	3055	2.81
50	B_u	1682	1599	3.49
51	B_u	1664	1582	4.89
52	B_u	1544	1468	11.54
53	B_u	1508	1434	14.03
54	B_u	1399	1330	8.43
55	B_u	1342	1276	1.41
56	B_u	1289	1226	28.87
57	B_u	1193	1134	0.16
58	B_u	1186	1128	29.92
59	B_u	1113	1059	14.05
60	B_u	1057	1006	11.56
61	B_u	1022	972	3.58
62	B_u	850	808	0.79
63	B_u	632	601	0.75
64	B_u	547	520	5.18
65	B_u	534	508	25.86
66	B_u	85	81	1.80

Unscaled Zero Point Vibrational Energy (zpe) 42320.0 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 40246.3 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
0.09154	0.00983	0.00888

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	-0.006	0.627
N2	0.006	-0.627
C3	1.271	1.227
C4	-1.271	-1.227
C5	1.277	2.624
C6	-1.277	-2.624
C7	2.482	0.521
C8	-2.482	-0.521
C9	2.482	3.317
C10	-2.482	-3.317
C11	3.679	1.218
C12	-3.679	-1.218
C13	3.684	2.616
C14	-3.684	-2.616
H15	0.322	3.140
H16	-0.322	-3.140
H17	2.452	-0.564
H18	-2.452	0.564
H19	2.483	4.404
H20	-2.483	-4.404
H21	4.620	0.674
H22	-4.620	-0.674
H23	4.628	3.154
H24	-4.628	-3.154

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		1.2536	1.4108	2.2441	2.3735	3.4902	2.4899	2.7289	3.6644	4.6569	3.7324	4.1108	4.1918	4.9033	2.5345	3.7800	2.7307	2.4466	4.5233	5.6073	4.6265	4.7944	5.2781	5.9713
N2	1.2536		2.2441	1.4108	3.4902	2.3735	2.7289	2.4899	4.6569	3.6644	4.1108	3.7324	4.9033	4.1918	3.7800	2.5345	2.4466	2.7307	5.6073	4.5233	4.7944	4.6265	5.9713	5.2781
C3	1.4108	2.2441		3.5329	1.3969	4.6172	1.4015	4.1397	2.4160	5.8935	2.4084	5.5212	2.7842	6.2703	2.1358	4.6482	2.1446	3.7813	3.4003	6.7672	3.3946	6.1905	3.8707	7.3476
C4	2.2441	1.4108	3.5329		4.6172	1.3969	4.1397	1.4015	5.8935	2.4160	5.5212	2.4084	6.2703	2.7842	4.6482	2.1358	3.7813	2.1446	6.7672	3.4003	6.1905	3.3946	7.3476	3.8707
C5	2.3735	3.4902	1.3969	4.6172		5.8359	2.4236	4.9006	1.3902	7.0303	2.7834	6.2710	2.4071	7.2155	1.0860	5.9813	3.3969	4.2600	2.1502	7.9701	3.8701	6.7570	3.3924	8.2613
C6	3.4902	2.3735	4.6172	1.3969	5.8359		4.9006	2.4236	7.0303	1.3902	6.2710	2.7834	7.2155	2.4071	5.9813	1.0860	4.2600	3.3969	7.9701	2.1502	6.7570	3.8701	8.2613	3.3924
C7	2.4899	2.7289	1.4015	4.1397	2.4236	4.9006		5.0716	2.7967	6.2744	1.3859	6.4018	2.4154	6.9177	3.3951	4.6109	1.0848	4.9336	3.8829	6.9929	2.1441	7.2020	3.3971	8.0031
C8	2.7289	2.4899	4.1397	1.4015	4.9006	2.4236	5.0716		6.2744	2.7967	6.4018	1.3859	6.9177	2.4154	4.6109	3.3951	4.9336	1.0848	6.9929	3.8829	7.2020	2.1441	8.0031	3.3971
C9	3.6644	4.6569	2.4160	5.8935	1.3902	7.0303	2.7967	6.2744		8.2860	2.4170	7.6506	1.3922	8.5568	2.1674	7.0397	3.8812	5.6500	1.0862	9.1797	3.3999	8.1471	2.1522	9.6139
C10	4.6569	3.6644	5.8935	2.4160	7.0303	1.3902	6.2744	2.7967	8.2860		7.6506	2.4170	8.5568	1.3922	7.0397	2.1674	5.6500	3.8812	9.1797	1.0862	8.1471	3.3999	9.6139	2.1522
C11	3.7324	4.1108	2.4084	5.5212	2.7834	6.2710	1.3859	6.4018	2.4170	7.6506		7.7516	1.3976	8.3017	3.8689	5.9162	2.1637	6.1659	3.4028	8.3416	1.0867	8.5128	2.1558	9.3875
C12	4.1108	3.7324	5.5212	2.4084	6.2710	2.7834	6.4018	1.3859	7.6506	2.4170	7.7516		8.3017	1.3976	5.9162	3.8689	6.1659	2.1637	8.3416	3.4028	8.5128	1.0867	9.3875	2.1558
C13	4.1918	4.9033	2.7842	6.2703	2.4071	7.2155	2.4154	6.9177	1.3922	8.5568	1.3976	8.3017		9.0363	3.4031	7.0124	3.4097	6.4698	2.1539	9.3437	2.1552	8.9324	1.0865	10.1181
C14	4.9033	4.1918	6.2703	2.7842	7.2155	2.4071	6.9177	2.4154	8.5568	1.3922	8.3017	1.3976	9.0363		7.0124	3.4031	6.4698	3.4097	9.3437	2.1539	8.9324	2.1552	10.1181	1.0865
H15	2.5345	3.7800	2.1358	4.6482	1.0860	5.9813	3.3951	4.6109	2.1674	7.0397	3.8689	5.9162	3.4031	7.0124		6.3129	4.2725	3.7854	2.5038	8.0483	4.9556	6.2429	4.3061	8.0071
H16	3.7800	2.5345	4.6482	2.1358	5.9813	1.0860	4.6109	3.3951	7.0397	2.1674	5.9162	3.8689	7.0124	3.4031	6.3129		3.7854	4.2725	8.0483	2.5038	6.2429	4.9556	8.0071	4.3061
H17	2.7307	2.4466	2.1446	3.7813	3.3969	4.2600	1.0848	4.9336	3.8812	5.6500	2.1637	6.1659	3.4097	6.4698	4.2725	3.7854		5.0313	4.9674	6.2529	2.4972	7.0729	4.3078	7.5385
H18	2.4466	2.7307	3.7813	2.1446	4.2600	3.3969	4.9336	1.0848	5.6500	3.8812	6.1659	2.1637	6.4698	3.4097	3.7854	4.2725	5.0313		6.2529	4.9674	7.0729	2.4972	7.5385	4.3078
H19	4.5233	5.6073	3.4003	6.7672	2.1502	7.9701	3.8829	6.9929	1.0862	9.1797	3.4028	8.3416	2.1539	9.3437	2.5038	8.0483	4.9674	6.2529		10.1111	4.2983	8.7320	2.4821	10.3772
H20	5.6073	4.5233	6.7672	3.4003	7.9701	2.1502	6.9929	3.8829	9.1797	1.0862	8.3416	3.4028	9.3437	2.1539	8.0483	2.5038	6.2529	4.9674	10.1111		8.7320	4.2983	10.3772	2.4821
H21	4.6265	4.7944	3.3946	6.1905	3.8701	6.7570	2.1441	7.2020	3.3999	8.1471	1.0867	8.5128	2.1552	8.9324	4.9556	6.2429	2.4972	7.0729	4.2983	8.7320		9.3387	2.4797	10.0093
H22	4.7944	4.6265	6.1905	3.3946	6.7570	3.8701	7.2020	2.1441	8.1471	3.3999	8.5128	1.0867	8.9324	2.1552	6.2429	4.9556	7.0729	2.4972	8.7320	4.2983	9.3387		10.0093	2.4797
H23	5.2781	5.9713	3.8707	7.3476	3.3924	8.2613	3.3971	8.0031	2.1522	9.6139	2.1558	9.3875	1.0865	10.1181	4.3061	8.0071	4.3078	7.5385	2.4821	10.3772	2.4797	10.0093		11.2008
H24	5.9713	5.2781	7.3476	3.8707	8.2613	3.3924	8.0031	3.3971	9.6139	2.1522	9.3875	2.1558	10.1181	1.0865	8.0071	4.3061	7.5385	4.3078	10.3772	2.4821	10.0093	2.4797	11.2008

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.631	N1	C3	C5	115.416
N1	C3	C7	124.584	N2	N1	C3	114.631
N2	C4	C6	115.416	N2	C4	C8	124.584
C3	C5	C9	120.184	C3	C5	H15	118.142
C3	C7	C11	119.544	C3	C7	H17	118.659
C4	C6	C10	120.184	C4	C6	H16	118.142
C4	C8	C12	119.544	C4	C8	H18	118.659
C5	C3	C7	120.000	C5	C9	C13	119.790
C5	C9	H19	120.011	C6	C4	C8	120.000
C6	C10	C14	119.790	C6	C10	H20	120.011
C7	C11	C13	120.399	C7	C11	H21	119.773
C8	C12	C14	120.399	C8	C12	H22	119.773
C9	C5	H15	121.674	C9	C13	C11	120.083
C9	C13	H23	120.015	C10	C6	H16	121.674
C10	C14	C12	120.083	C10	C14	H24	120.015
C11	C7	H17	121.796	C11	C13	H23	119.902
C12	C8	H18	121.796	C12	C14	H24	119.902
C13	C9	H19	120.199	C13	C11	H21	119.828
C14	C10	H20	120.199	C14	C12	H22	119.828

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.308
2	N	-0.308
3	C	0.249
4	C	0.249
5	C	-0.168
6	C	-0.168
7	C	-0.147
8	C	-0.147
9	C	-0.177
10	C	-0.177
11	C	-0.184
12	C	-0.184
13	C	-0.153
14	C	-0.153
15	H	0.179
16	H	0.179
17	H	0.193
18	H	0.193
19	H	0.172
20	H	0.172
21	H	0.173
22	H	0.173
23	H	0.171
24	H	0.171

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	-64.886	5.043	0.000
y	5.043	-67.433	0.000
z	0.000	0.000	-85.177

Traceless
	x	y	z
x	11.419	5.043	0.000
y	5.043	7.599	0.000
z	0.000	0.000	-19.018

Polar
3z²-r²	-38.035
x²-y²	2.547
xy	5.043
xz	0.000
yz	0.000

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

	x	y	z
x	33.717	10.837	0.000
y	10.837	29.400	0.000
z	0.000	0.000	6.709

<r²> (average value of r²) Å²

<r²>	1088.801
(<r²>)^1/2	32.997

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)