CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-568.876000
Energy at 298.15K	-568.888515
HF Energy	-568.876000
Nuclear repulsion energy	752.769446

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3416	3084	0.00
2	A_g	3400	3070	0.00
3	A_g	3385	3057	0.00
4	A_g	3372	3045	0.00
5	A_g	3358	3032	0.00
6	A_g	1826	1648	0.00
7	A_g	1800	1625	0.00
8	A_g	1781	1608	0.00
9	A_g	1670	1507	0.00
10	A_g	1634	1476	0.00
11	A_g	1495	1350	0.00
12	A_g	1394	1259	0.00
13	A_g	1324	1196	0.00
14	A_g	1299	1173	0.00
15	A_g	1286	1161	0.00
16	A_g	1197	1081	0.00
17	A_g	1139	1028	0.00
18	A_g	1114	1006	0.00
19	A_g	1013	915	0.00
20	A_g	754	681	0.00
21	A_g	697	630	0.00
22	A_g	330	298	0.00
23	A_g	237	214	0.00
24	A_u	1189	1073	1.63
25	A_u	1162	1049	0.14
26	A_u	1110	1003	18.86
27	A_u	992	895	0.01
28	A_u	906	818	113.69
29	A_u	796	719	108.88
30	A_u	629	568	16.08
31	A_u	473	427	0.04
32	A_u	350	316	1.33
33	A_u	71	64	1.53
34	A_u	31	28	0.02
35	B_g	1188	1072	0.00
36	B_g	1162	1049	0.00
37	B_g	1104	997	0.00
38	B_g	993	897	0.00
39	B_g	886	800	0.00
40	B_g	789	713	0.00
41	B_g	557	503	0.00
42	B_g	476	430	0.00
43	B_g	303	273	0.00
44	B_g	126	114	0.00
45	B_u	3416	3084	8.12
46	B_u	3400	3070	27.86
47	B_u	3385	3056	76.92
48	B_u	3372	3045	32.73
49	B_u	3358	3032	0.33
50	B_u	1808	1633	1.90
51	B_u	1787	1613	5.99
52	B_u	1676	1514	38.88
53	B_u	1631	1473	18.76
54	B_u	1490	1346	2.53
55	B_u	1392	1257	8.13
56	B_u	1369	1236	10.66
57	B_u	1307	1180	16.31
58	B_u	1284	1159	13.43
59	B_u	1200	1084	9.12
60	B_u	1138	1027	12.07
61	B_u	1115	1006	0.22
62	B_u	906	818	2.30
63	B_u	702	634	0.52
64	B_u	601	543	4.21
65	B_u	573	517	28.90
66	B_u	88	80	1.77

Unscaled Zero Point Vibrational Energy (zpe) 45605.6 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 41177.3 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 HF/6-31G

A	B	C
0.09278	0.00974	0.00881

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

Geometric Data calculated at HF/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.020	0.616
N2	-0.020	-0.616
C3	1.298	1.235
C4	-1.298	-1.235
C5	1.295	2.622
C6	-1.295	-2.622
C7	2.501	0.534
C8	-2.501	-0.534
C9	2.495	3.318
C10	-2.495	-3.318
C11	3.695	1.233
C12	-3.695	-1.233
C13	3.695	2.624
C14	-3.695	-2.624
H15	0.354	3.134
H16	-0.354	-3.134
H17	2.487	-0.536
H18	-2.487	0.536
H19	2.491	4.391
H20	-2.491	-4.391
H21	4.625	0.698
H22	-4.625	-0.698
H23	4.625	3.159
H24	-4.625	-3.159

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		1.2328	1.4204	2.2721	2.3771	3.4947	2.4829	2.7708	3.6646	4.6692	3.7272	4.1496	4.1886	4.9295	2.5398	3.7684	2.7230	2.5078	4.5120	5.6012	4.6063	4.8270	5.2614	5.9858
N2	1.2328		2.2721	1.4204	3.4947	2.3771	2.7708	2.4829	4.6692	3.6646	4.1496	3.7272	4.9295	4.1886	3.7684	2.5398	2.5078	2.7230	5.6012	4.5120	4.8270	4.6063	5.9858	5.2614
C3	1.4204	2.2721		3.5834	1.3868	4.6476	1.3922	4.1910	2.4026	5.9261	2.3973	5.5700	2.7708	6.3109	2.1206	4.6706	2.1329	3.8490	3.3739	6.7830	3.3702	6.2306	3.8438	7.3755
C4	2.2721	1.4204	3.5834		4.6476	1.3868	4.1910	1.3922	5.9261	2.4026	5.5700	2.3973	6.3109	2.7708	4.6706	2.1206	3.8490	2.1329	6.7830	3.3739	6.2306	3.3702	7.3755	3.8438
C5	2.3771	3.4947	1.3868	4.6476		5.8487	2.4106	4.9371	1.3871	7.0463	2.7730	6.3060	2.4001	7.2407	1.0717	5.9871	3.3749	4.3194	2.1354	7.9697	3.8458	6.7876	3.3732	8.2751
C6	3.4947	2.3771	4.6476	1.3868	5.8487		4.9371	2.4106	7.0463	1.3871	6.3060	2.7730	7.2407	2.4001	5.9871	1.0717	4.3194	3.3749	7.9697	2.1354	6.7876	3.8458	8.2751	3.3732
C7	2.4829	2.7708	1.3922	4.1910	2.4106	4.9371		5.1151	2.7838	6.3090	1.3835	6.4436	2.4070	6.9551	3.3716	4.6482	1.0703	4.9880	3.8564	7.0131	2.1303	7.2320	3.3769	8.0269
C8	2.7708	2.4829	4.1910	1.3922	4.9371	2.4106	5.1151		6.3090	2.7838	6.4436	1.3835	6.9551	2.4070	4.6482	3.3716	4.9880	1.0703	7.0131	3.8564	7.2320	2.1303	8.0269	3.3769
C9	3.6646	4.6692	2.4026	5.9261	1.3871	7.0463	2.7838	6.3090		8.3031	2.4062	7.6832	1.3867	8.5809	2.1490	7.0529	3.8540	5.7062	1.0725	9.1811	3.3772	8.1745	2.1364	9.6259
C10	4.6692	3.6646	5.9261	2.4026	7.0463	1.3871	6.3090	2.7838	8.3031		7.6832	2.4062	8.5809	1.3867	7.0529	2.1490	5.7062	3.8540	9.1811	1.0725	8.1745	3.3772	9.6259	2.1364
C11	3.7272	4.1496	2.3973	5.5700	2.7730	6.3060	1.3835	6.4436	2.4062	7.6832		7.7912	1.3913	8.3367	3.8444	5.9551	2.1421	6.2215	3.3796	8.3607	1.0728	8.5416	2.1393	9.4089
C12	4.1496	3.7272	5.5700	2.3973	6.3060	2.7730	6.4436	1.3835	7.6832	2.4062	7.7912		8.3367	1.3913	5.9551	3.8444	6.2215	2.1421	8.3607	3.3796	8.5416	1.0728	9.4089	2.1393
C13	4.1886	4.9295	2.7708	6.3109	2.4001	7.2407	2.4070	6.9551	1.3867	8.5809	1.3913	8.3367		9.0648	3.3802	7.0392	3.3832	6.5255	2.1379	9.3534	2.1391	8.9592	1.0730	10.1334
C14	4.9295	4.1886	6.3109	2.7708	7.2407	2.4001	6.9551	2.4070	8.5809	1.3867	8.3367	1.3913	9.0648		7.0392	3.3802	6.5255	3.3832	9.3534	2.1379	8.9592	2.1391	10.1334	1.0730
H15	2.5398	3.7684	2.1206	4.6706	1.0717	5.9871	3.3716	4.6482	2.1490	7.0529	3.8444	5.9551	3.3802	7.0392		6.3073	4.2445	3.8496	2.4798	8.0445	4.9172	6.2825	4.2717	8.0247
H16	3.7684	2.5398	4.6706	2.1206	5.9871	1.0717	4.6482	3.3716	7.0529	2.1490	5.9551	3.8444	7.0392	3.3802	6.3073		3.8496	4.2445	8.0445	2.4798	6.2825	4.9172	8.0247	4.2717
H17	2.7230	2.5078	2.1329	3.8490	3.3749	4.3194	1.0703	4.9880	3.8540	5.7062	2.1421	6.2215	3.3832	6.5255	4.2445	3.8496		5.0880	4.9266	6.2964	2.4685	7.1139	4.2694	7.5808
H18	2.5078	2.7230	3.8490	2.1329	4.3194	3.3749	4.9880	1.0703	5.7062	3.8540	6.2215	2.1421	6.5255	3.3832	3.8496	4.2445	5.0880		6.2964	4.9266	7.1139	2.4685	7.5808	4.2694
H19	4.5120	5.6012	3.3739	6.7830	2.1354	7.9697	3.8564	7.0131	1.0725	9.1811	3.3796	8.3607	2.1379	9.3534	2.4798	8.0445	4.9266	6.2964		10.0968	4.2652	8.7486	2.4637	10.3757
H20	5.6012	4.5120	6.7830	3.3739	7.9697	2.1354	7.0131	3.8564	9.1811	1.0725	8.3607	3.3796	9.3534	2.1379	8.0445	2.4798	6.2964	4.9266	10.0968		8.7486	4.2652	10.3757	2.4637
H21	4.6063	4.8270	3.3702	6.2306	3.8458	6.7876	2.1303	7.2320	3.3772	8.1745	1.0728	8.5416	2.1391	8.9592	4.9172	6.2825	2.4685	7.1139	4.2652	8.7486		9.3550	2.4617	10.0225
H22	4.8270	4.6063	6.2306	3.3702	6.7876	3.8458	7.2320	2.1303	8.1745	3.3772	8.5416	1.0728	8.9592	2.1391	6.2825	4.9172	7.1139	2.4685	8.7486	4.2652	9.3550		10.0225	2.4617
H23	5.2614	5.9858	3.8438	7.3755	3.3732	8.2751	3.3769	8.0269	2.1364	9.6259	2.1393	9.4089	1.0730	10.1334	4.2717	8.0247	4.2694	7.5808	2.4637	10.3757	2.4617	10.0225		11.2029
H24	5.9858	5.2614	7.3755	3.8438	8.2751	3.3732	8.0269	3.3769	9.6259	2.1364	9.4089	2.1393	10.1334	1.0730	8.0247	4.2717	7.5808	4.2694	10.3757	2.4637	10.0225	2.4617	11.2029

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	117.650	N1	C3	C5	115.721
N1	C3	C7	123.954	N2	N1	C3	117.650
N2	C4	C6	115.721	N2	C4	C8	123.954
C3	C5	C9	120.028	C3	C5	H15	118.646
C3	C7	C11	119.466	C3	C7	H17	119.454
C4	C6	C10	120.028	C4	C6	H16	118.646
C4	C8	C12	119.466	C4	C8	H18	119.454
C5	C3	C7	120.325	C5	C9	C13	119.827
C5	C9	H19	119.954	C6	C4	C8	120.325
C6	C10	C14	119.827	C6	C10	H20	119.954
C7	C11	C13	120.321	C7	C11	H21	119.755
C8	C12	C14	120.321	C8	C12	H22	119.755
C9	C5	H15	121.326	C9	C13	C11	120.033
C9	C13	H23	120.044	C10	C6	H16	121.326
C10	C14	C12	120.033	C10	C14	H24	120.044
C11	C7	H17	121.080	C11	C13	H23	119.923
C12	C8	H18	121.080	C12	C14	H24	119.923
C13	C9	H19	120.219	C13	C11	H21	119.924
C14	C10	H20	120.219	C14	C12	H22	119.924

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.351
2	N	-0.351
3	C	0.159
4	C	0.159
5	C	-0.160
6	C	-0.160
7	C	-0.122
8	C	-0.122
9	C	-0.213
10	C	-0.213
11	C	-0.218
12	C	-0.218
13	C	-0.181
14	C	-0.181
15	H	0.225
16	H	0.225
17	H	0.245
18	H	0.245
19	H	0.206
20	H	0.206
21	H	0.206
22	H	0.206
23	H	0.205
24	H	0.205

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	-66.855	4.945	0.000
y	4.945	-69.434	0.000
z	0.000	0.000	-88.180

Traceless
	x	y	z
x	11.952	4.945	0.000
y	4.945	8.084	0.000
z	0.000	0.000	-20.036

Polar
3z²-r²	-40.072
x²-y²	2.578
xy	4.945
xz	0.000
yz	0.000

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

	x	y	z
x	28.021	7.625	0.000
y	7.625	26.292	0.000
z	0.000	0.000	5.842

<r²> (average value of r²) Å²

<r²>	1097.448
(<r²>)^1/2	33.128

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HF/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: HF/6-31G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)