CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-565.907478
Energy at 298.15K	-565.920064
HF Energy	-565.907478
Nuclear repulsion energy	754.152352

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3418	3085	0.00
2	A_g	3397	3066	0.00
3	A_g	3382	3052	0.00
4	A_g	3369	3041	0.00
5	A_g	3357	3030	0.00
6	A_g	1774	1601	0.00
7	A_g	1760	1588	0.00
8	A_g	1687	1523	0.00
9	A_g	1662	1500	0.00
10	A_g	1623	1465	0.00
11	A_g	1495	1350	0.00
12	A_g	1365	1232	0.00
13	A_g	1320	1191	0.00
14	A_g	1266	1143	0.00
15	A_g	1255	1133	0.00
16	A_g	1189	1073	0.00
17	A_g	1136	1025	0.00
18	A_g	1106	998	0.00
19	A_g	996	899	0.00
20	A_g	758	684	0.00
21	A_g	706	637	0.00
22	A_g	326	294	0.00
23	A_g	237	214	0.00
24	A_u	1208	1091	5.41
25	A_u	1183	1067	0.03
26	A_u	1134	1024	21.53
27	A_u	1004	906	0.00
28	A_u	924	834	87.17
29	A_u	812	733	139.76
30	A_u	637	575	19.60
31	A_u	480	433	0.03
32	A_u	352	318	0.95
33	A_u	72	65	1.48
34	A_u	36	33	0.02
35	B_g	1206	1089	0.00
36	B_g	1183	1068	0.00
37	B_g	1127	1017	0.00
38	B_g	1005	907	0.00
39	B_g	902	814	0.00
40	B_g	807	728	0.00
41	B_g	569	514	0.00
42	B_g	483	436	0.00
43	B_g	309	279	0.00
44	B_g	137	124	0.00
45	B_u	3418	3085	3.92
46	B_u	3397	3066	14.71
47	B_u	3382	3052	51.17
48	B_u	3369	3041	22.58
49	B_u	3357	3030	0.27
50	B_u	1775	1602	5.37
51	B_u	1754	1583	8.08
52	B_u	1666	1504	50.56
53	B_u	1624	1466	19.09
54	B_u	1492	1346	3.93
55	B_u	1362	1230	6.22
56	B_u	1337	1206	0.34
57	B_u	1303	1176	13.81
58	B_u	1252	1130	16.90
59	B_u	1191	1075	9.53
60	B_u	1133	1023	11.37
61	B_u	1107	999	1.26
62	B_u	891	805	3.60
63	B_u	710	641	0.34
64	B_u	604	546	4.37
65	B_u	566	511	26.31
66	B_u	88	79	1.56

Unscaled Zero Point Vibrational Energy (zpe) 45463.6 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 41035.5 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/3-21G*

A	B	C
0.09327	0.00978	0.00885

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

Geometric Data calculated at HF/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.003	0.620
N2	-0.003	-0.620
C3	1.285	1.246
C4	-1.285	-1.246
C5	1.284	2.629
C6	-1.284	-2.629
C7	2.486	0.552
C8	-2.486	-0.552
C9	2.480	3.324
C10	-2.480	-3.324
C11	3.678	1.245
C12	-3.678	-1.245
C13	3.678	2.633
C14	-3.678	-2.633
H15	0.344	3.139
H16	-0.344	-3.139
H17	2.464	-0.517
H18	-2.464	0.517
H19	2.475	4.396
H20	-2.475	-4.396
H21	4.606	0.710
H22	-4.606	-0.710
H23	4.606	3.168
H24	-4.606	-3.168

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		1.2392	1.4269	2.2668	2.3831	3.4939	2.4839	2.7502	3.6675	4.6600	3.7280	4.1259	4.1905	4.9117	2.5427	3.7748	2.7110	2.4688	4.5135	5.5939	4.6041	4.7964	5.2621	5.9658
N2	1.2392		2.2668	1.4269	3.4939	2.3831	2.7502	2.4839	4.6600	3.6675	4.1259	3.7280	4.9117	4.1905	3.7748	2.5427	2.4688	2.7110	5.5939	4.5135	4.7964	4.6041	5.9658	5.2621
C3	1.4269	2.2668		3.5796	1.3825	4.6491	1.3873	4.1770	2.3972	5.9211	2.3931	5.5527	2.7659	6.2987	2.1141	4.6780	2.1210	3.8190	3.3669	6.7798	3.3643	6.2067	3.8377	7.3614
C4	2.2668	1.4269	3.5796		4.6491	1.3825	4.1770	1.3873	5.9211	2.3972	5.5527	2.3931	6.2987	2.7659	4.6780	2.1141	3.8190	2.1210	6.7798	3.3669	6.2067	3.3643	7.3614	3.8377
C5	2.3831	3.4939	1.3825	4.6491		5.8513	2.3994	4.9322	1.3831	7.0431	2.7645	6.2952	2.3935	7.2323	1.0703	5.9933	3.3593	4.3023	2.1308	7.9671	3.8361	6.7704	3.3656	8.2646
C6	3.4939	2.3831	4.6491	1.3825	5.8513		4.9322	2.3994	7.0431	1.3831	6.2952	2.7645	7.2323	2.3935	5.9933	1.0703	4.3023	3.3593	7.9671	2.1308	6.7704	3.8361	8.2646	3.3656
C7	2.4839	2.7502	1.3873	4.1770	2.3994	4.9322		5.0922	2.7726	6.2990	1.3792	6.4200	2.3986	6.9375	3.3592	4.6506	1.0686	4.9497	3.8440	7.0061	2.1261	7.2028	3.3680	8.0083
C8	2.7502	2.4839	4.1770	1.3873	4.9322	2.3994	5.0922		6.2990	2.7726	6.4200	1.3792	6.9375	2.3986	4.6506	3.3592	4.9497	1.0686	7.0061	3.8440	7.2028	2.1261	8.0083	3.3680
C9	3.6675	4.6600	2.3972	5.9211	1.3831	7.0431	2.7726	6.2990		8.2945	2.3993	7.6678	1.3831	8.5675	2.1441	7.0533	3.8409	5.6853	1.0714	9.1732	3.3699	8.1534	2.1323	9.6106
C10	4.6600	3.6675	5.9211	2.3972	7.0431	1.3831	6.2990	2.7726	8.2945		7.6678	2.3993	8.5675	1.3831	7.0533	2.1441	5.6853	3.8409	9.1732	1.0714	8.1534	3.3699	9.6106	2.1323
C11	3.7280	4.1259	2.3931	5.5527	2.7645	6.2952	1.3792	6.4200	2.3993	7.6678		7.7657	1.3877	8.3153	3.8345	5.9495	2.1396	6.1848	3.3720	8.3474	1.0717	8.5112	2.1353	9.3864
C12	4.1259	3.7280	5.5527	2.3931	6.2952	2.7645	6.4200	1.3792	7.6678	2.3993	7.7657		8.3153	1.3877	5.9495	3.8345	6.1848	2.1396	8.3474	3.3720	8.5112	1.0717	9.3864	2.1353
C13	4.1905	4.9117	2.7659	6.2987	2.3935	7.2323	2.3986	6.9375	1.3831	8.5675	1.3877	8.3153		9.0462	3.3723	7.0350	3.3755	6.4961	2.1338	9.3413	2.1356	8.9326	1.0718	10.1134
C14	4.9117	4.1905	6.2987	2.7659	7.2323	2.3935	6.9375	2.3986	8.5675	1.3831	8.3153	1.3877	9.0462		7.0350	3.3723	6.4961	3.3755	9.3413	2.1338	8.9326	2.1356	10.1134	1.0718
H15	2.5427	3.7748	2.1141	4.6780	1.0703	5.9933	3.3592	4.6506	2.1441	7.0533	3.8345	5.9495	3.3723	7.0350		6.3161	4.2264	3.8420	2.4742	8.0449	4.9061	6.2699	4.2628	8.0179
H16	3.7748	2.5427	4.6780	2.1141	5.9933	1.0703	4.6506	3.3592	7.0533	2.1441	5.9495	3.8345	7.0350	3.3723	6.3161		3.8420	4.2264	8.0449	2.4742	6.2699	4.9061	8.0179	4.2628
H17	2.7110	2.4688	2.1210	3.8190	3.3593	4.3023	1.0686	4.9497	3.8409	5.6853	2.1396	6.1848	3.3755	6.4961	4.2264	3.8420		5.0351	4.9123	6.2802	2.4681	7.0725	4.2624	7.5512
H18	2.4688	2.7110	3.8190	2.1210	4.3023	3.3593	4.9497	1.0686	5.6853	3.8409	6.1848	2.1396	6.4961	3.3755	3.8420	4.2264	5.0351		6.2802	4.9123	7.0725	2.4681	7.5512	4.2624
H19	4.5135	5.5939	3.3669	6.7798	2.1308	7.9671	3.8440	7.0061	1.0714	9.1732	3.3720	8.3474	2.1338	9.3413	2.4742	8.0449	4.9123	6.2802		10.0892	4.2575	8.7295	2.4594	10.3614
H20	5.5939	4.5135	6.7798	3.3669	7.9671	2.1308	7.0061	3.8440	9.1732	1.0714	8.3474	3.3720	9.3413	2.1338	8.0449	2.4742	6.2802	4.9123	10.0892		8.7295	4.2575	10.3614	2.4594
H21	4.6041	4.7964	3.3643	6.2067	3.8361	6.7704	2.1261	7.2028	3.3699	8.1534	1.0717	8.5112	2.1356	8.9326	4.9061	6.2699	2.4681	7.0725	4.2575	8.7295		9.3204	2.4586	9.9951
H22	4.7964	4.6041	6.2067	3.3643	6.7704	3.8361	7.2028	2.1261	8.1534	3.3699	8.5112	1.0717	8.9326	2.1356	6.2699	4.9061	7.0725	2.4681	8.7295	4.2575	9.3204		9.9951	2.4586
H23	5.2621	5.9658	3.8377	7.3614	3.3656	8.2646	3.3680	8.0083	2.1323	9.6106	2.1353	9.3864	1.0718	10.1134	4.2628	8.0179	4.2624	7.5512	2.4594	10.3614	2.4586	9.9951		11.1814
H24	5.9658	5.2621	7.3614	3.8377	8.2646	3.3656	8.0083	3.3680	9.6106	2.1323	9.3864	2.1353	10.1134	1.0718	8.0179	4.2628	7.5512	4.2624	10.3614	2.4594	9.9951	2.4586	11.1814

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	116.293	N1	C3	C5	116.031
N1	C3	C7	123.911	N2	N1	C3	116.293
N2	C4	C6	116.031	N2	C4	C8	123.911
C3	C5	C9	120.174	C3	C5	H15	118.513
C3	C7	C11	119.763	C3	C7	H17	118.880
C4	C6	C10	120.174	C4	C6	H16	118.513
C4	C8	C12	119.763	C4	C8	H18	118.880
C5	C3	C7	120.058	C5	C9	C13	119.825
C5	C9	H19	119.945	C6	C4	C8	120.058
C6	C10	C14	119.825	C6	C10	H20	119.945
C7	C11	C13	120.196	C7	C11	H21	119.812
C8	C12	C14	120.196	C8	C12	H22	119.812
C9	C5	H15	121.313	C9	C13	C11	119.983
C9	C13	H23	120.060	C10	C6	H16	121.313
C10	C14	C12	119.983	C10	C14	H24	120.060
C11	C7	H17	121.356	C11	C13	H23	119.957
C12	C8	H18	121.356	C12	C14	H24	119.957
C13	C9	H19	120.229	C13	C11	H21	119.992
C14	C10	H20	120.229	C14	C12	H22	119.992

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	N	-0.386
2	N	-0.386
3	C	0.231
4	C	0.231
5	C	-0.202
6	C	-0.202
7	C	-0.202
8	C	-0.202
9	C	-0.246
10	C	-0.246
11	C	-0.245
12	C	-0.245
13	C	-0.229
14	C	-0.229
15	H	0.262
16	H	0.262
17	H	0.278
18	H	0.278
19	H	0.246
20	H	0.246
21	H	0.247
22	H	0.247
23	H	0.246
24	H	0.246

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	-66.600	4.802	0.000
y	4.802	-68.839	0.000
z	0.000	0.000	-89.751

Traceless
	x	y	z
x	12.695	4.802	0.000
y	4.802	9.337	0.000
z	0.000	0.000	-22.032

Polar
3z²-r²	-44.063
x²-y²	2.239
xy	4.802
xz	0.000
yz	0.000

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

	x	y	z
x	26.843	7.373	0.000
y	7.373	25.270	0.000
z	0.000	0.000	4.592

<r²> (average value of r²) Å²

<r²>	1093.481
(<r²>)^1/2	33.068

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HF/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)