CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-572.319707
Energy at 298.15K	-572.331228
HF Energy	-572.319707
Nuclear repulsion energy	754.182773

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3228	3103	0.00
2	A_g	3217	3092	0.00
3	A_g	3207	3082	0.00
4	A_g	3197	3073	0.00
5	A_g	3186	3062	0.00
6	A_g	1671	1606	0.00
7	A_g	1653	1589	0.00
8	A_g	1585	1523	0.00
9	A_g	1515	1456	0.00
10	A_g	1493	1435	0.00
11	A_g	1380	1327	0.00
12	A_g	1341	1289	0.00
13	A_g	1219	1172	0.00
14	A_g	1180	1134	0.00
15	A_g	1169	1124	0.00
16	A_g	1101	1058	0.00
17	A_g	1051	1010	0.00
18	A_g	1024	984	0.00
19	A_g	947	910	0.00
20	A_g	685	659	0.00
21	A_g	625	601	0.00
22	A_g	309	297	0.00
23	A_g	225	216	0.00
24	A_u	1024	984	0.42
25	A_u	1007	968	0.00
26	A_u	968	931	8.56
27	A_u	867	834	0.07
28	A_u	810	779	56.34
29	A_u	713	685	84.98
30	A_u	565	543	15.97
31	A_u	420	403	0.00
32	A_u	310	298	0.58
33	A_u	64	62	1.38
34	A_u	21	20	0.03
35	B_g	1023	984	0.00
36	B_g	1008	969	0.00
37	B_g	962	925	0.00
38	B_g	869	835	0.00
39	B_g	788	758	0.00
40	B_g	708	681	0.00
41	B_g	492	473	0.00
42	B_g	423	406	0.00
43	B_g	255	245	0.00
44	B_g	98	94	0.00
45	B_u	3228	3103	10.02
46	B_u	3217	3092	30.02
47	B_u	3207	3082	28.34
48	B_u	3197	3073	15.56
49	B_u	3186	3062	2.80
50	B_u	1663	1598	2.88
51	B_u	1647	1583	4.72
52	B_u	1529	1469	13.50
53	B_u	1494	1436	14.54
54	B_u	1377	1324	8.40
55	B_u	1336	1284	1.63
56	B_u	1275	1225	23.12
57	B_u	1180	1134	0.37
58	B_u	1175	1129	26.67
59	B_u	1105	1062	14.82
60	B_u	1050	1009	13.59
61	B_u	1024	984	2.78
62	B_u	847	814	0.62
63	B_u	632	607	0.66
64	B_u	548	527	4.86
65	B_u	531	510	25.27
66	B_u	85	82	1.91

Unscaled Zero Point Vibrational Energy (zpe) 42067.2 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 40430.7 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/cc-pVTZ

A	B	C
0.09233	0.00986	0.00891

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.001	0.621
N2	0.001	-0.621
C3	1.274	1.225
C4	-1.274	-1.225
C5	1.279	2.616
C6	-1.279	-2.616
C7	2.480	0.522
C8	-2.480	-0.522
C9	2.480	3.307
C10	-2.480	-3.307
C11	3.673	1.217
C12	-3.673	-1.217
C13	3.678	2.609
C14	-3.678	-2.609
H15	0.328	3.133
H16	-0.328	-3.133
H17	2.454	-0.559
H18	-2.454	0.559
H19	2.481	4.390
H20	-2.481	-4.390
H21	4.611	0.676
H22	-4.611	-0.676
H23	4.618	3.146
H24	-4.618	-3.146

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		1.2429	1.4104	2.2419	2.3704	3.4806	2.4833	2.7294	3.6567	4.6453	3.7224	4.1062	4.1819	4.8942	2.5332	3.7687	2.7244	2.4532	4.5131	5.5917	4.6132	4.7891	5.2647	5.9592
N2	1.2429		2.2419	1.4104	3.4806	2.3704	2.7294	2.4833	4.6453	3.6567	4.1062	3.7224	4.8942	4.1819	3.7687	2.5332	2.4532	2.7244	5.5917	4.5131	4.7891	4.6132	5.9592	5.2647
C3	1.4104	2.2419		3.5335	1.3915	4.6117	1.3961	4.1398	2.4070	5.8845	2.3995	5.5164	2.7745	6.2621	2.1299	4.6426	2.1389	3.7864	3.3883	6.7546	3.3827	6.1842	3.8576	7.3361
C4	2.2419	1.4104	3.5335		4.6117	1.3915	4.1398	1.3961	5.8845	2.4070	5.5164	2.3995	6.2621	2.7745	4.6426	2.1299	3.7864	2.1389	6.7546	3.3883	6.1842	3.3827	7.3361	3.8576
C5	2.3704	3.4806	1.3915	4.6117		5.8242	2.4139	4.8967	1.3853	7.0156	2.7724	6.2625	2.3984	7.2026	1.0827	5.9696	3.3854	4.2624	2.1430	7.9518	3.8558	6.7482	3.3807	8.2455
C6	3.4806	2.3704	4.6117	1.3915	5.8242		4.8967	2.4139	7.0156	1.3853	6.2625	2.7724	7.2026	2.3984	5.9696	1.0827	4.2624	3.3854	7.9518	2.1430	6.7482	3.8558	8.2455	3.3807
C7	2.4833	2.7294	1.3961	4.1398	2.4139	4.8967		5.0684	2.7856	6.2659	1.3810	6.3939	2.4068	6.9080	3.3836	4.6090	1.0813	4.9339	3.8684	6.9816	2.1371	7.1917	3.3855	7.9900
C8	2.7294	2.4833	4.1398	1.3961	4.8967	2.4139	5.0684		6.2659	2.7856	6.3939	1.3810	6.9080	2.4068	4.6090	3.3836	4.9339	1.0813	6.9816	3.8684	7.1917	2.1371	7.9900	3.3855
C9	3.6567	4.6453	2.4070	5.8845	1.3853	7.0156	2.7856	6.2659		8.2677	2.4069	7.6373	1.3865	8.5395	2.1588	7.0260	3.8667	5.6475	1.0828	9.1579	3.3866	8.1334	2.1445	9.5935
C10	4.6453	3.6567	5.8845	2.4070	7.0156	1.3853	6.2659	2.7856	8.2677		7.6373	2.4069	8.5395	1.3865	7.0260	2.1588	5.6475	3.8667	9.1579	1.0828	8.1334	3.3866	9.5935	2.1445
C11	3.7224	4.1062	2.3995	5.5164	2.7724	6.2625	1.3810	6.3939	2.4069	7.6373		7.7388	1.3922	8.2871	3.8548	5.9104	2.1544	6.1621	3.3895	8.3258	1.0833	8.4980	2.1484	9.3694
C12	4.1062	3.7224	5.5164	2.3995	6.2625	2.7724	6.3939	1.3810	7.6373	2.4069	7.7388		8.2871	1.3922	5.9104	3.8548	6.1621	2.1544	8.3258	3.3895	8.4980	1.0833	9.3694	2.1484
C13	4.1819	4.8942	2.7745	6.2621	2.3984	7.2026	2.4068	6.9080	1.3865	8.5395	1.3922	8.2871		9.0187	3.3904	7.0015	3.3966	6.4653	2.1455	9.3235	2.1471	8.9165	1.0831	10.0971
C14	4.8942	4.1819	6.2621	2.7745	7.2026	2.3984	6.9080	2.4068	8.5395	1.3865	8.2871	1.3922	9.0187		7.0015	3.3904	6.4653	3.3966	9.3235	2.1455	8.9165	2.1471	10.0971	1.0831
H15	2.5332	3.7687	2.1299	4.6426	1.0827	5.9696	3.3836	4.6090	2.1588	7.0260	3.8548	5.9104	3.3904	7.0015		6.3004	4.2605	3.7901	2.4934	8.0308	4.9381	6.2376	4.2902	7.9937
H16	3.7687	2.5332	4.6426	2.1299	5.9696	1.0827	4.6090	3.3836	7.0260	2.1588	5.9104	3.8548	7.0015	3.3904	6.3004		3.7901	4.2605	8.0308	2.4934	6.2376	4.9381	7.9937	4.2902
H17	2.7244	2.4532	2.1389	3.7864	3.3854	4.2624	1.0813	4.9339	3.8667	5.6475	2.1544	6.1621	3.3966	6.4653	4.2605	3.7901		5.0336	4.9494	6.2477	2.4860	7.0663	4.2914	7.5306
H18	2.4532	2.7244	3.7864	2.1389	4.2624	3.3854	4.9339	1.0813	5.6475	3.8667	6.1621	2.1544	6.4653	3.3966	3.7901	4.2605	5.0336		6.2477	4.9494	7.0663	2.4860	7.5306	4.2914
H19	4.5131	5.5917	3.3883	6.7546	2.1430	7.9518	3.8684	6.9816	1.0828	9.1579	3.3895	8.3258	2.1455	9.3235	2.4934	8.0308	4.9494	6.2477		10.0859	4.2818	8.7163	2.4725	10.3540
H20	5.5917	4.5131	6.7546	3.3883	7.9518	2.1430	6.9816	3.8684	9.1579	1.0828	8.3258	3.3895	9.3235	2.1455	8.0308	2.4934	6.2477	4.9494	10.0859		8.7163	4.2818	10.3540	2.4725
H21	4.6132	4.7891	3.3827	6.1842	3.8558	6.7482	2.1371	7.1917	3.3866	8.1334	1.0833	8.4980	2.1471	8.9165	4.9381	6.2376	2.4860	7.0663	4.2818	8.7163		9.3214	2.4706	9.9899
H22	4.7891	4.6132	6.1842	3.3827	6.7482	3.8558	7.1917	2.1371	8.1334	3.3866	8.4980	1.0833	8.9165	2.1471	6.2376	4.9381	7.0663	2.4860	8.7163	4.2818	9.3214		9.9899	2.4706
H23	5.2647	5.9592	3.8576	7.3361	3.3807	8.2455	3.3855	7.9900	2.1445	9.5935	2.1484	9.3694	1.0831	10.0971	4.2902	7.9937	4.2914	7.5306	2.4725	10.3540	2.4706	9.9899		11.1765
H24	5.9592	5.2647	7.3361	3.8576	8.2455	3.3807	7.9900	3.3855	9.5935	2.1445	9.3694	2.1484	10.0971	1.0831	7.9937	4.2902	7.5306	4.2914	10.3540	2.4725	9.9899	2.4706	11.1765

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.183	N1	C3	C5	115.556
N1	C3	C7	124.462	N2	N1	C3	115.183
N2	C4	C6	115.556	N2	C4	C8	124.462
C3	C5	C9	120.180	C3	C5	H15	118.285
C3	C7	C11	119.547	C3	C7	H17	118.845
C4	C6	C10	120.180	C4	C6	H16	118.285
C4	C8	C12	119.547	C4	C8	H18	118.845
C5	C3	C7	119.982	C5	C9	C13	119.827
C5	C9	H19	120.022	C6	C4	C8	119.982
C6	C10	C14	119.827	C6	C10	H20	120.022
C7	C11	C13	120.426	C7	C11	H21	119.795
C8	C12	C14	120.426	C8	C12	H22	119.795
C9	C5	H15	121.535	C9	C13	C11	120.038
C9	C13	H23	120.034	C10	C6	H16	121.535
C10	C14	C12	120.038	C10	C14	H24	120.034
C11	C7	H17	121.608	C11	C13	H23	119.928
C12	C8	H18	121.608	C12	C14	H24	119.928
C13	C9	H19	120.151	C13	C11	H21	119.779
C14	C10	H20	120.151	C14	C12	H22	119.779

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.112
2	N	-0.112
3	C	0.103
4	C	0.103
5	C	-0.108
6	C	-0.108
7	C	-0.127
8	C	-0.127
9	C	-0.119
10	C	-0.119
11	C	-0.113
12	C	-0.113
13	C	-0.105
14	C	-0.105
15	H	0.114
16	H	0.114
17	H	0.109
18	H	0.109
19	H	0.119
20	H	0.119
21	H	0.120
22	H	0.120
23	H	0.118
24	H	0.118

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	-66.635	4.857	0.000
y	4.857	-69.068	0.000
z	0.000	0.000	-86.357

Traceless
	x	y	z
x	11.077	4.857	0.000
y	4.857	7.428	0.000
z	0.000	0.000	-18.506

Polar
3z²-r²	-37.011
x²-y²	2.433
xy	4.857
xz	0.000
yz	0.000

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

	x	y	z
x	35.628	10.899	0.000
y	10.899	31.099	0.000
z	0.000	0.000	10.203

<r²> (average value of r²) Å²

<r²>	1085.950
(<r²>)^1/2	32.954

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HSEh1PBE/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)