CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-572.262687
Energy at 298.15K	-572.274203
HF Energy	-572.262687
Nuclear repulsion energy	753.185529

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3232	3104	0.00
2	A_g	3221	3094	0.00
3	A_g	3212	3084	0.00
4	A_g	3201	3074	0.00
5	A_g	3191	3064	0.00
6	A_g	1675	1609	0.00
7	A_g	1656	1591	0.00
8	A_g	1590	1527	0.00
9	A_g	1513	1453	0.00
10	A_g	1491	1432	0.00
11	A_g	1385	1331	0.00
12	A_g	1337	1284	0.00
13	A_g	1223	1174	0.00
14	A_g	1180	1133	0.00
15	A_g	1170	1124	0.00
16	A_g	1099	1055	0.00
17	A_g	1050	1008	0.00
18	A_g	1020	980	0.00
19	A_g	949	911	0.00
20	A_g	685	658	0.00
21	A_g	625	600	0.00
22	A_g	309	297	0.00
23	A_g	226	217	0.00
24	A_u	1022	981	0.84
25	A_u	1004	965	0.00
26	A_u	966	927	9.45
27	A_u	867	832	0.04
28	A_u	807	775	63.59
29	A_u	710	682	92.53
30	A_u	562	540	15.80
31	A_u	418	402	0.00
32	A_u	309	297	0.61
33	A_u	65	62	1.51
34	A_u	23	22	0.02
35	B_g	1021	981	0.00
36	B_g	1005	965	0.00
37	B_g	961	923	0.00
38	B_g	868	834	0.00
39	B_g	787	756	0.00
40	B_g	705	677	0.00
41	B_g	493	473	0.00
42	B_g	422	405	0.00
43	B_g	259	249	0.00
44	B_g	104	100	0.00
45	B_u	3232	3104	10.18
46	B_u	3221	3094	30.04
47	B_u	3211	3084	33.60
48	B_u	3201	3074	17.77
49	B_u	3191	3064	2.55
50	B_u	1667	1601	2.86
51	B_u	1649	1584	5.00
52	B_u	1527	1466	14.36
53	B_u	1492	1433	16.21
54	B_u	1382	1327	8.63
55	B_u	1331	1278	1.56
56	B_u	1279	1228	26.30
57	B_u	1180	1133	0.30
58	B_u	1173	1127	27.40
59	B_u	1104	1060	18.04
60	B_u	1049	1007	15.67
61	B_u	1019	979	3.45
62	B_u	848	814	0.90
63	B_u	632	607	0.71
64	B_u	548	526	4.79
65	B_u	533	512	25.88
66	B_u	87	83	1.87

Unscaled Zero Point Vibrational Energy (zpe) 42084.7 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 40418.2 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/6-311G**

A	B	C
0.09194	0.00985	0.00890

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.004	0.623
N2	0.004	-0.623
C3	1.271	1.227
C4	-1.271	-1.227
C5	1.277	2.621
C6	-1.277	-2.621
C7	2.480	0.522
C8	-2.480	-0.522
C9	2.480	3.314
C10	-2.480	-3.314
C11	3.675	1.218
C12	-3.675	-1.218
C13	3.680	2.613
C14	-3.680	-2.613
H15	0.322	3.135
H16	-0.322	-3.135
H17	2.449	-0.560
H18	-2.449	0.560
H19	2.481	4.398
H20	-2.481	-4.398
H21	4.615	0.676
H22	-4.615	-0.676
H23	4.622	3.151
H24	-4.622	-3.151

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		1.2469	1.4106	2.2426	2.3728	3.4851	2.4856	2.7280	3.6614	4.6509	3.7270	4.1075	4.1868	4.8979	2.5329	3.7722	2.7233	2.4456	4.5194	5.5995	4.6191	4.7906	5.2713	5.9644
N2	1.2469		2.2426	1.4106	3.4851	2.3728	2.7280	2.4856	4.6509	3.6614	4.1075	3.7270	4.8979	4.1868	3.7722	2.5329	2.4456	2.7233	5.5995	4.5194	4.7906	4.6191	5.9644	5.2713
C3	1.4106	2.2426		3.5332	1.3941	4.6149	1.3988	4.1386	2.4116	5.8894	2.4041	5.5178	2.7792	6.2657	2.1313	4.6440	2.1400	3.7792	3.3944	6.7617	3.3888	6.1860	3.8640	7.3413
C4	2.2426	1.4106	3.5332		4.6149	1.3941	4.1386	1.3988	5.8894	2.4116	5.5178	2.4041	6.2657	2.7792	4.6440	2.1313	3.7792	2.1400	6.7617	3.3944	6.1860	3.3888	7.3413	3.8640
C5	2.3728	3.4851	1.3941	4.6149		5.8308	2.4188	4.8981	1.3880	7.0236	2.7783	6.2661	2.4028	7.2088	1.0843	5.9742	3.3900	4.2576	2.1469	7.9619	3.8632	6.7516	3.3866	8.2531
C6	3.4851	2.3728	4.6149	1.3941	5.8308		4.8981	2.4188	7.0236	1.3880	6.2661	2.7783	7.2088	2.4028	5.9742	1.0843	4.2576	3.3900	7.9619	2.1469	6.7516	3.8632	8.2531	3.3866
C7	2.4856	2.7280	1.3988	4.1386	2.4188	4.8981		5.0681	2.7914	6.2698	1.3835	6.3963	2.4110	6.9117	3.3884	4.6076	1.0830	4.9285	3.8759	6.9873	2.1408	7.1951	3.3912	7.9954
C8	2.7280	2.4856	4.1386	1.3988	4.8981	2.4188	5.0681		6.2698	2.7914	6.3963	1.3835	6.9117	2.4110	4.6076	3.3884	4.9285	1.0830	6.9873	3.8759	7.1951	2.1408	7.9954	3.3912
C9	3.6614	4.6509	2.4116	5.8894	1.3880	7.0236	2.7914	6.2698		8.2776	2.4125	7.6435	1.3895	8.5481	2.1646	7.0315	3.8741	5.6454	1.0845	9.1697	3.3936	8.1395	2.1483	9.6035
C10	4.6509	3.6614	5.8894	2.4116	7.0236	1.3880	6.2698	2.7914	8.2776		7.6435	2.4125	8.5481	1.3895	7.0315	2.1646	5.6454	3.8741	9.1697	1.0845	8.1395	3.3936	9.6035	2.1483
C11	3.7270	4.1075	2.4041	5.5178	2.7783	6.2661	1.3835	6.3963	2.4125	7.6435		7.7439	1.3951	8.2933	3.8621	5.9107	2.1605	6.1593	3.3966	8.3336	1.0849	8.5039	2.1522	9.3774
C12	4.1075	3.7270	5.5178	2.4041	6.2661	2.7783	6.3963	1.3835	7.6435	2.4125	7.7439		8.2933	1.3951	5.9107	3.8621	6.1593	2.1605	8.3336	3.3966	8.5039	1.0849	9.3774	2.1522
C13	4.1868	4.8979	2.7792	6.2657	2.4028	7.2088	2.4110	6.9117	1.3895	8.5481	1.3951	8.2933		9.0268	3.3976	7.0047	3.4040	6.4633	2.1498	9.3339	2.1513	8.9231	1.0847	10.1068
C14	4.8979	4.1868	6.2657	2.7792	7.2088	2.4028	6.9117	2.4110	8.5481	1.3895	8.2933	1.3951	9.0268		7.0047	3.3976	6.4633	3.4040	9.3339	2.1498	8.9231	2.1513	10.1068	1.0847
H15	2.5329	3.7722	2.1313	4.6440	1.0843	5.9742	3.3884	4.6076	2.1646	7.0315	3.8621	5.9107	3.3976	7.0047		6.3036	4.2635	3.7829	2.5011	8.0383	4.9470	6.2373	4.2993	7.9979
H16	3.7722	2.5329	4.6440	2.1313	5.9742	1.0843	4.6076	3.3884	7.0315	2.1646	5.9107	3.8621	7.0047	3.3976	6.3036		3.7829	4.2635	8.0383	2.5011	6.2373	4.9470	7.9979	4.2993
H17	2.7233	2.4456	2.1400	3.7792	3.3900	4.2576	1.0830	4.9285	3.8741	5.6454	2.1605	6.1593	3.4040	6.4633	4.2635	3.7829		5.0239	4.9585	6.2478	2.4941	7.0646	4.3009	7.5303
H18	2.4456	2.7233	3.7792	2.1400	4.2576	3.3900	4.9285	1.0830	5.6454	3.8741	6.1593	2.1605	6.4633	3.4040	3.7829	4.2635	5.0239		6.2478	4.9585	7.0646	2.4941	7.5303	4.3009
H19	4.5194	5.5995	3.3944	6.7617	2.1469	7.9619	3.8759	6.9873	1.0845	9.1697	3.3966	8.3336	2.1498	9.3339	2.5011	8.0383	4.9585	6.2478		10.0996	4.2903	8.7237	2.4772	10.3657
H20	5.5995	4.5194	6.7617	3.3944	7.9619	2.1469	6.9873	3.8759	9.1697	1.0845	8.3336	3.3966	9.3339	2.1498	8.0383	2.5011	6.2478	4.9585	10.0996		8.7237	4.2903	10.3657	2.4772
H21	4.6191	4.7906	3.3888	6.1860	3.8632	6.7516	2.1408	7.1951	3.3936	8.1395	1.0849	8.5039	2.1513	8.9231	4.9470	6.2373	2.4941	7.0646	4.2903	8.7237		9.3283	2.4753	9.9982
H22	4.7906	4.6191	6.1860	3.3888	6.7516	3.8632	7.1951	2.1408	8.1395	3.3936	8.5039	1.0849	8.9231	2.1513	6.2373	4.9470	7.0646	2.4941	8.7237	4.2903	9.3283		9.9982	2.4753
H23	5.2713	5.9644	3.8640	7.3413	3.3866	8.2531	3.3912	7.9954	2.1483	9.6035	2.1522	9.3774	1.0847	10.1068	4.2993	7.9979	4.3009	7.5303	2.4772	10.3657	2.4753	9.9982		11.1878
H24	5.9644	5.2713	7.3413	3.8640	8.2531	3.3866	7.9954	3.3912	9.6035	2.1483	9.3774	2.1522	10.1068	1.0847	7.9979	4.2993	7.5303	4.3009	10.3657	2.4772	9.9982	2.4753	11.1878

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.965	N1	C3	C5	115.558
N1	C3	C7	124.439	N2	N1	C3	114.965
N2	C4	C6	115.558	N2	C4	C8	124.439
C3	C5	C9	120.182	C3	C5	H15	118.084
C3	C7	C11	119.554	C3	C7	H17	118.602
C4	C6	C10	120.182	C4	C6	H16	118.084
C4	C8	C12	119.554	C4	C8	H18	118.602
C5	C3	C7	120.003	C5	C9	C13	119.790
C5	C9	H19	120.031	C6	C4	C8	120.003
C6	C10	C14	119.790	C6	C10	H20	120.031
C7	C11	C13	120.391	C7	C11	H21	119.801
C8	C12	C14	120.391	C8	C12	H22	119.801
C9	C5	H15	121.734	C9	C13	C11	120.080
C9	C13	H23	120.009	C10	C6	H16	121.734
C10	C14	C12	120.080	C10	C14	H24	120.009
C11	C7	H17	121.844	C11	C13	H23	119.911
C12	C8	H18	121.844	C12	C14	H24	119.911
C13	C9	H19	120.179	C13	C11	H21	119.808
C14	C10	H20	120.179	C14	C12	H22	119.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.224
2	N	-0.224
3	C	0.047
4	C	0.047
5	C	-0.062
6	C	-0.062
7	C	-0.020
8	C	-0.020
9	C	-0.106
10	C	-0.106
11	C	-0.112
12	C	-0.112
13	C	-0.091
14	C	-0.091
15	H	0.114
16	H	0.114
17	H	0.123
18	H	0.123
19	H	0.109
20	H	0.109
21	H	0.111
22	H	0.111
23	H	0.110
24	H	0.110

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	-66.015	5.032	0.000
y	5.032	-68.555	0.000
z	0.000	0.000	-86.751

Traceless
	x	y	z
x	11.638	5.032	0.000
y	5.032	7.828	0.000
z	0.000	0.000	-19.466

Polar
3z²-r²	-38.932
x²-y²	2.540
xy	5.032
xz	0.000
yz	0.000

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

	x	y	z
x	34.696	10.804	0.000
y	10.804	30.383	0.000
z	0.000	0.000	8.659

<r²> (average value of r²) Å²

<r²>	1087.513
(<r²>)^1/2	32.977

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HSEh1PBE/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)