CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-91.013346
Energy at 298.15K	-91.025463
HF Energy	-91.013346
Nuclear repulsion energy	374.332510

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3405	3076	0.00
2	A_g	3380	3053	0.00
3	A_g	3369	3043	0.00
4	A_g	3356	3032	0.00
5	A_g	3344	3021	0.00
6	A_g	1849	1670	0.00
7	A_g	1765	1595	0.00
8	A_g	1752	1583	0.00
9	A_g	1632	1474	0.00
10	A_g	1593	1439	0.00
11	A_g	1449	1309	0.00
12	A_g	1330	1202	0.00
13	A_g	1290	1165	0.00
14	A_g	1263	1141	0.00
15	A_g	1199	1083	0.00
16	A_g	1155	1043	0.00
17	A_g	1103	996	0.00
18	A_g	1073	969	0.00
19	A_g	989	894	0.00
20	A_g	721	651	0.00
21	A_g	661	597	0.00
22	A_g	323	291	0.00
23	A_g	238	215	0.00
24	A_u	1131	1022	0.74
25	A_u	1115	1007	0.00
26	A_u	1066	963	13.76
27	A_u	955	863	0.08
28	A_u	874	790	110.50
29	A_u	763	690	97.28
30	A_u	611	552	19.19
31	A_u	455	411	0.06
32	A_u	340	307	0.38
33	A_u	70	63	1.33
34	A_u	22	20	0.01
35	B_g	1130	1021	0.00
36	B_g	1116	1008	0.00
37	B_g	1060	957	0.00
38	B_g	956	864	0.00
39	B_g	853	771	0.00
40	B_g	753	681	0.00
41	B_g	535	483	0.00
42	B_g	458	413	0.00
43	B_g	279	252	0.00
44	B_g	101	92	0.00
45	B_u	3405	3076	8.58
46	B_u	3379	3053	43.44
47	B_u	3368	3043	91.71
48	B_u	3356	3032	37.44
49	B_u	3344	3021	0.85
50	B_u	1772	1601	5.36
51	B_u	1754	1585	4.57
52	B_u	1639	1481	33.98
53	B_u	1589	1436	13.86
54	B_u	1442	1302	2.55
55	B_u	1347	1217	1.11
56	B_u	1316	1189	8.96
57	B_u	1263	1141	9.87
58	B_u	1192	1076	26.94
59	B_u	1156	1044	2.66
60	B_u	1103	997	9.05
61	B_u	1071	968	0.85
62	B_u	879	794	1.91
63	B_u	667	603	0.54
64	B_u	576	520	3.11
65	B_u	559	505	26.32
66	B_u	91	82	1.72

Unscaled Zero Point Vibrational Energy (zpe) 44573.3 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 40267.5 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 HF/CEP-121G*

A	B	C
0.09194	0.00975	0.00881

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.001	0.612
N2	0.001	-0.612
C3	1.291	1.228
C4	-1.291	-1.228
C5	1.288	2.620
C6	-1.288	-2.620
C7	2.502	0.525
C8	-2.502	-0.525
C9	2.493	3.323
C10	-2.493	-3.323
C11	3.698	1.230
C12	-3.698	-1.230
C13	3.698	2.629
C14	-3.698	-2.629
H15	0.344	3.138
H16	-0.344	-3.138
H17	2.498	-0.548
H18	-2.498	0.548
H19	2.486	4.399
H20	-2.486	-4.399
H21	4.632	0.694
H22	-4.632	-0.694
H23	4.631	3.167
H24	-4.631	-3.167

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		1.2248	1.4302	2.2472	2.3851	3.4789	2.5042	2.7481	3.6826	4.6578	3.7499	4.1313	4.2128	4.9173	2.5488	3.7658	2.7548	2.4981	4.5302	5.5942	4.6333	4.8122	5.2896	5.9773
N2	1.2248		2.2472	1.4302	3.4789	2.3851	2.7481	2.5042	4.6578	3.6826	4.1313	3.7499	4.9173	4.2128	3.7658	2.5488	2.4981	2.7548	5.5942	4.5302	4.8122	4.6333	5.9773	5.2896
C3	1.4302	2.2472		3.5624	1.3921	4.6313	1.4004	4.1782	2.4155	5.9176	2.4075	5.5614	2.7858	6.3057	2.1317	4.6614	2.1474	3.8488	3.3896	6.7767	3.3838	6.2266	3.8629	7.3744
C4	2.2472	1.4302	3.5624		4.6313	1.3921	4.1782	1.4004	5.9176	2.4155	5.5614	2.4075	6.3057	2.7858	4.6614	2.1317	3.8488	2.1474	6.7767	3.3896	6.2266	3.3838	7.3744	3.8629
C5	2.3851	3.4789	1.3921	4.6313		5.8380	2.4210	4.9247	1.3950	7.0429	2.7822	6.2992	2.4105	7.2393	1.0762	5.9842	3.3913	4.3151	2.1454	7.9691	3.8593	6.7840	3.3881	8.2777
C6	3.4789	2.3851	4.6313	1.3921	5.8380		4.9247	2.4210	7.0429	1.3950	6.2992	2.7822	7.2393	2.4105	5.9842	1.0762	4.3151	3.3913	7.9691	2.1454	6.7840	3.8593	8.2777	3.3881
C7	2.5042	2.7481	1.4004	4.1782	2.4210	4.9247		5.1134	2.7975	6.3051	1.3884	6.4440	2.4201	6.9565	3.3883	4.6390	1.0736	5.0000	3.8743	7.0093	2.1366	7.2377	3.3930	8.0324
C8	2.7481	2.5042	4.1782	1.4004	4.9247	2.4210	5.1134		6.3051	2.7975	6.4440	1.3884	6.9565	2.4201	4.6390	3.3883	5.0000	1.0736	7.0093	3.8743	7.2377	2.1366	8.0324	3.3930
C9	3.6826	4.6578	2.4155	5.9176	1.3950	7.0429	2.7975	6.3051		8.3074	2.4149	7.6847	1.3908	8.5877	2.1561	7.0559	3.8711	5.7097	1.0768	9.1878	3.3895	8.1788	2.1444	9.6367
C10	4.6578	3.6826	5.9176	2.4155	7.0429	1.3950	6.3051	2.7975	8.3074		7.6847	2.4149	8.5877	1.3908	7.0559	2.1561	5.7097	3.8711	9.1878	1.0768	8.1788	3.3895	9.6367	2.1444
C11	3.7499	4.1313	2.4075	5.5614	2.7822	6.2992	1.3884	6.4440	2.4149	7.6847		7.7948	1.3988	8.3427	3.8582	5.9516	2.1458	6.2333	3.3933	8.3626	1.0771	8.5496	2.1498	9.4189
C12	4.1313	3.7499	5.5614	2.4075	6.2992	2.7822	6.4440	1.3884	7.6847	2.4149	7.7948		8.3427	1.3988	5.9516	3.8582	6.2333	2.1458	8.3626	3.3933	8.5496	1.0771	9.4189	2.1498
C13	4.2128	4.9173	2.7858	6.3057	2.4105	7.2393	2.4201	6.9565	1.3908	8.5877	1.3988	8.3427		9.0749	3.3921	7.0426	3.3967	6.5360	2.1458	9.3616	2.1489	8.9685	1.0771	10.1476
C14	4.9173	4.2128	6.3057	2.7858	7.2393	2.4105	6.9565	2.4201	8.5877	1.3908	8.3427	1.3988	9.0749		7.0426	3.3921	6.5360	3.3967	9.3616	2.1458	8.9685	2.1489	10.1476	1.0771
H15	2.5488	3.7658	2.1317	4.6614	1.0762	5.9842	3.3883	4.6390	2.1561	7.0559	3.8582	5.9516	3.3921	7.0426		6.3131	4.2690	3.8448	2.4853	8.0510	4.9353	6.2806	4.2870	8.0316
H16	3.7658	2.5488	4.6614	2.1317	5.9842	1.0762	4.6390	3.3883	7.0559	2.1561	5.9516	3.8582	7.0426	3.3921	6.3131		3.8448	4.2690	8.0510	2.4853	6.2806	4.9353	8.0316	4.2870
H17	2.7548	2.4981	2.1474	3.8488	3.3913	4.3151	1.0736	5.0000	3.8711	5.7097	2.1458	6.2333	3.3967	6.5360	4.2690	3.8448		5.1145	4.9479	6.2980	2.4695	7.1314	4.2844	7.5948
H18	2.4981	2.7548	3.8488	2.1474	4.3151	3.3913	5.0000	1.0736	5.7097	3.8711	6.2333	2.1458	6.5360	3.3967	3.8448	4.2690	5.1145		6.2980	4.9479	7.1314	2.4695	7.5948	4.2844
H19	4.5302	5.5942	3.3896	6.7767	2.1454	7.9691	3.8743	7.0093	1.0768	9.1878	3.3933	8.3626	2.1458	9.3616	2.4853	8.0510	4.9479	6.2980		10.1062	4.2825	8.7523	2.4746	10.3876
H20	5.5942	4.5302	6.7767	3.3896	7.9691	2.1454	7.0093	3.8743	9.1878	1.0768	8.3626	3.3933	9.3616	2.1458	8.0510	2.4853	6.2980	4.9479	10.1062		8.7523	4.2825	10.3876	2.4746
H21	4.6333	4.8122	3.3838	6.2266	3.8593	6.7840	2.1366	7.2377	3.3895	8.1788	1.0771	8.5496	2.1489	8.9685	4.9353	6.2806	2.4695	7.1314	4.2825	8.7523		9.3676	2.4731	10.0358
H22	4.8122	4.6333	6.2266	3.3838	6.7840	3.8593	7.2377	2.1366	8.1788	3.3895	8.5496	1.0771	8.9685	2.1489	6.2806	4.9353	7.1314	2.4695	8.7523	4.2825	9.3676		10.0358	2.4731
H23	5.2896	5.9773	3.8629	7.3744	3.3881	8.2777	3.3930	8.0324	2.1444	9.6367	2.1498	9.4189	1.0771	10.1476	4.2870	8.0316	4.2844	7.5948	2.4746	10.3876	2.4731	10.0358		11.2212
H24	5.9773	5.2896	7.3744	3.8629	8.2777	3.3881	8.0324	3.3930	9.6367	2.1444	9.4189	2.1498	10.1476	1.0771	8.0316	4.2870	7.5948	4.2844	10.3876	2.4746	10.0358	2.4731	11.2212

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.425	N1	C3	C5	115.353
N1	C3	C7	124.425	N2	N1	C3	115.425
N2	C4	C6	115.353	N2	C4	C8	124.425
C3	C5	C9	120.143	C3	C5	H15	118.898
C3	C7	C11	119.379	C3	C7	H17	119.868
C4	C6	C10	120.143	C4	C6	H16	118.898
C4	C8	C12	119.379	C4	C8	H18	119.868
C5	C3	C7	120.222	C5	C9	C13	119.822
C5	C9	H19	119.892	C6	C4	C8	120.222
C6	C10	C14	119.822	C6	C10	H20	119.892
C7	C11	C13	120.519	C7	C11	H21	119.606
C8	C12	C14	120.519	C8	C12	H22	119.606
C9	C5	H15	120.959	C9	C13	C11	119.914
C9	C13	H23	120.130	C10	C6	H16	120.959
C10	C14	C12	119.914	C10	C14	H24	120.130
C11	C7	H17	120.753	C11	C13	H23	119.956
C12	C8	H18	120.753	C12	C14	H24	119.956
C13	C9	H19	120.286	C13	C11	H21	119.874
C14	C10	H20	120.286	C14	C12	H22	119.874

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	N	0.031
2	N	0.031
3	C	0.029
4	C	0.029
5	C	-0.284
6	C	-0.284
7	C	-0.323
8	C	-0.323
9	C	-0.225
10	C	-0.225
11	C	-0.203
12	C	-0.203
13	C	-0.246
14	C	-0.246
15	H	0.244
16	H	0.244
17	H	0.255
18	H	0.255
19	H	0.243
20	H	0.243
21	H	0.242
22	H	0.242
23	H	0.238
24	H	0.238

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	-67.044	4.247	0.000
y	4.247	-69.136	0.000
z	0.000	0.000	-89.010

Traceless
	x	y	z
x	12.029	4.247	0.000
y	4.247	8.891	0.000
z	0.000	0.000	-20.920

Polar
3z²-r²	-41.840
x²-y²	2.092
xy	4.247
xz	0.000
yz	0.000

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

	x	y	z
x	29.728	7.585	0.000
y	7.585	27.794	0.000
z	0.000	0.000	9.719

<r²> (average value of r²) Å²

<r²>	811.633
(<r²>)^1/2	28.489

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HF/CEP-121G*

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: HF/CEP-121G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)