CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVTZ

	hartrees
Energy at 0K	-569.285473
Energy at 298.15K	-569.297718
HF Energy	-569.285473
Nuclear repulsion energy	756.523635

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3376	3073	0.00
2	A_g	3353	3051	0.00
3	A_g	3341	3041	0.00
4	A_g	3329	3029	0.00
5	A_g	3316	3017	0.00
6	A_g	1866	1698	0.00
7	A_g	1780	1620	0.00
8	A_g	1767	1608	0.00
9	A_g	1645	1497	0.00
10	A_g	1607	1463	0.00
11	A_g	1461	1329	0.00
12	A_g	1341	1220	0.00
13	A_g	1298	1182	0.00
14	A_g	1270	1156	0.00
15	A_g	1211	1102	0.00
16	A_g	1165	1060	0.00
17	A_g	1114	1014	0.00
18	A_g	1087	989	0.00
19	A_g	999	910	0.00
20	A_g	731	665	0.00
21	A_g	671	611	0.00
22	A_g	326	297	0.00
23	A_g	240	218	0.00
24	A_u	1125	1023	0.31
25	A_u	1111	1011	0.00
26	A_u	1064	968	10.43
27	A_u	952	866	0.08
28	A_u	878	799	79.12
29	A_u	771	702	93.12
30	A_u	617	561	19.14
31	A_u	460	418	0.03
32	A_u	342	311	0.47
33	A_u	70	64	1.24
34	A_u	20	18	0.01
35	B_g	1124	1023	0.00
36	B_g	1111	1012	0.00
37	B_g	1057	962	0.00
38	B_g	953	867	0.00
39	B_g	855	778	0.00
40	B_g	763	694	0.00
41	B_g	538	490	0.00
42	B_g	462	420	0.00
43	B_g	279	253	0.00
44	B_g	96	87	0.00
45	B_u	3376	3073	6.18
46	B_u	3353	3051	30.34
47	B_u	3341	3041	59.28
48	B_u	3329	3029	25.75
49	B_u	3315	3017	0.99
50	B_u	1787	1626	5.53
51	B_u	1769	1610	5.13
52	B_u	1651	1503	37.90
53	B_u	1604	1459	15.86
54	B_u	1454	1323	3.25
55	B_u	1355	1233	1.34
56	B_u	1327	1208	7.90
57	B_u	1271	1157	9.54
58	B_u	1204	1096	22.84
59	B_u	1166	1061	2.94
60	B_u	1114	1014	7.34
61	B_u	1085	988	0.75
62	B_u	890	810	2.09
63	B_u	677	616	0.51
64	B_u	584	532	3.49
65	B_u	564	513	25.33
66	B_u	91	83	1.77

Unscaled Zero Point Vibrational Energy (zpe) 44622.0 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 40610.5 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/cc-pVTZ

A	B	C
0.09351	0.00987	0.00892

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.005	0.605
N2	-0.005	-0.605
C3	1.286	1.220
C4	-1.286	-1.220
C5	1.284	2.601
C6	-1.284	-2.601
C7	2.488	0.525
C8	-2.488	-0.525
C9	2.479	3.298
C10	-2.479	-3.298
C11	3.674	1.223
C12	-3.674	-1.223
C13	3.674	2.610
C14	-3.674	-2.610
H15	0.344	3.117
H16	-0.344	-3.117
H17	2.483	-0.545
H18	-2.483	0.545
H19	2.473	4.371
H20	-2.473	-4.371
H21	4.605	0.689
H22	-4.605	-0.689
H23	4.604	3.146
H24	-4.604	-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		1.2107	1.4209	2.2352	2.3706	3.4555	2.4849	2.7369	3.6570	4.6265	3.7216	4.1084	4.1818	4.8862	2.5345	3.7386	2.7321	2.4878	4.5023	5.5587	4.6013	4.7879	5.2548	5.9426
N2	1.2107		2.2352	1.4209	3.4555	2.3706	2.7369	2.4849	4.6265	3.6570	4.1084	3.7216	4.8862	4.1818	3.7386	2.5345	2.4878	2.7321	5.5587	4.5023	4.7879	4.6013	5.9426	5.2548
C3	1.4209	2.2352		3.5446	1.3810	4.6046	1.3890	4.1575	2.3964	5.8809	2.3888	5.5292	2.7639	6.2668	2.1178	4.6331	2.1327	3.8281	3.3671	6.7366	3.3617	6.1923	3.8371	7.3316
C4	2.2352	1.4209	3.5446		4.6046	1.3810	4.1575	1.3890	5.8809	2.3964	5.5292	2.3888	6.2668	2.7639	4.6331	2.1178	3.8281	2.1327	6.7366	3.3671	6.1923	3.3617	7.3316	3.8371
C5	2.3706	3.4555	1.3810	4.6046		5.8013	2.4001	4.8989	1.3834	6.9971	2.7589	6.2619	2.3903	7.1933	1.0723	5.9453	3.3667	4.2911	2.1320	7.9196	3.8321	6.7458	3.3646	8.2281
C6	3.4555	2.3706	4.6046	1.3810	5.8013		4.8989	2.4001	6.9971	1.3834	6.2619	2.7589	7.1933	2.3903	5.9453	1.0723	4.2911	3.3667	7.9196	2.1320	6.7458	3.8321	8.2281	3.3646
C7	2.4849	2.7369	1.3890	4.1575	2.4001	4.8989		5.0857	2.7733	6.2679	1.3767	6.4057	2.3993	6.9141	3.3641	4.6134	1.0699	4.9707	3.8462	6.9696	2.1234	7.1963	3.3689	7.9860
C8	2.7369	2.4849	4.1575	1.3890	4.8989	2.4001	5.0857		6.2679	2.7733	6.4057	1.3767	6.9141	2.3993	4.6134	3.3641	4.9707	1.0699	6.9696	3.8462	7.1963	2.1234	7.9860	3.3689
C9	3.6570	4.6265	2.3964	5.8809	1.3834	6.9971	2.7733	6.2679		8.2517	2.3944	7.6360	1.3791	8.5307	2.1427	7.0088	3.8432	5.6741	1.0729	9.1286	3.3656	8.1291	2.1306	9.5760
C10	4.6265	3.6570	5.8809	2.3964	6.9971	1.3834	6.2679	2.7733	8.2517		7.6360	2.3944	8.5307	1.3791	7.0088	2.1427	5.6741	3.8432	9.1286	1.0729	8.1291	3.3656	9.5760	2.1306
C11	3.7216	4.1084	2.3888	5.5292	2.7589	6.2619	1.3767	6.4057	2.3944	7.6360		7.7455	1.3870	8.2887	3.8311	5.9150	2.1327	6.1942	3.3692	8.3115	1.0732	8.4975	2.1358	9.3610
C12	4.1084	3.7216	5.5292	2.3888	6.2619	2.7589	6.4057	1.3767	7.6360	2.3944	7.7455		8.2887	1.3870	5.9150	3.8311	6.1942	2.1327	8.3115	3.3692	8.4975	1.0732	9.3610	2.1358
C13	4.1818	4.8862	2.7639	6.2668	2.3903	7.1933	2.3993	6.9141	1.3791	8.5307	1.3870	8.2887		9.0144	3.3687	6.9964	3.3731	6.4941	2.1317	9.3017	2.1349	8.9127	1.0732	10.0833
C14	4.8862	4.1818	6.2668	2.7639	7.1933	2.3903	6.9141	2.3993	8.5307	1.3791	8.2887	1.3870	9.0144		6.9964	3.3687	6.4941	3.3731	9.3017	2.1317	8.9127	2.1349	10.0833	1.0732
H15	2.5345	3.7386	2.1178	4.6331	1.0723	5.9453	3.3641	4.6134	2.1427	7.0088	3.8311	5.9150	3.3687	6.9964		6.2719	4.2409	3.8215	2.4704	8.0002	4.9043	6.2434	4.2603	7.9820
H16	3.7386	2.5345	4.6331	2.1178	5.9453	1.0723	4.6134	3.3641	7.0088	2.1427	5.9150	3.8311	6.9964	3.3687	6.2719		3.8215	4.2409	8.0002	2.4704	6.2434	4.9043	7.9820	4.2603
H17	2.7321	2.4878	2.1327	3.8281	3.3667	4.2911	1.0699	4.9707	3.8432	5.6741	2.1327	6.1942	3.3731	6.4941	4.2409	3.8215		5.0834	4.9161	6.2602	2.4553	7.0891	4.2576	7.5490
H18	2.4878	2.7321	3.8281	2.1327	4.2911	3.3667	4.9707	1.0699	5.6741	3.8432	6.1942	2.1327	6.4941	3.3731	3.8215	4.2409	5.0834		6.2602	4.9161	7.0891	2.4553	7.5490	4.2576
H19	4.5023	5.5587	3.3671	6.7366	2.1320	7.9196	3.8462	6.9696	1.0729	9.1286	3.3692	8.3115	2.1317	9.3017	2.4704	8.0002	4.9161	6.2602		10.0436	4.2549	8.7004	2.4585	10.3241
H20	5.5587	4.5023	6.7366	3.3671	7.9196	2.1320	6.9696	3.8462	9.1286	1.0729	8.3115	3.3692	9.3017	2.1317	8.0002	2.4704	6.2602	4.9161	10.0436		8.7004	4.2549	10.3241	2.4585
H21	4.6013	4.7879	3.3617	6.1923	3.8321	6.7458	2.1234	7.1963	3.3656	8.1291	1.0732	8.4975	2.1349	8.9127	4.9043	6.2434	2.4553	7.0891	4.2549	8.7004		9.3127	2.4572	9.9760
H22	4.7879	4.6013	6.1923	3.3617	6.7458	3.8321	7.1963	2.1234	8.1291	3.3656	8.4975	1.0732	8.9127	2.1349	6.2434	4.9043	7.0891	2.4553	8.7004	4.2549	9.3127		9.9760	2.4572
H23	5.2548	5.9426	3.8371	7.3316	3.3646	8.2281	3.3689	7.9860	2.1306	9.5760	2.1358	9.3610	1.0732	10.0833	4.2603	7.9820	4.2576	7.5490	2.4585	10.3241	2.4572	9.9760		11.1530
H24	5.9426	5.2548	7.3316	3.8371	8.2281	3.3646	7.9860	3.3689	9.5760	2.1306	9.3610	2.1358	10.0833	1.0732	7.9820	4.2603	7.5490	4.2576	10.3241	2.4585	9.9760	2.4572	11.1530

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	116.064	N1	C3	C5	115.569
N1	C3	C7	124.333	N2	N1	C3	116.064
N2	C4	C6	115.569	N2	C4	C8	124.333
C3	C5	C9	120.192	C3	C5	H15	118.829
C3	C7	C11	119.473	C3	C7	H17	119.738
C4	C6	C10	120.192	C4	C6	H16	118.829
C4	C8	C12	119.473	C4	C8	H18	119.738
C5	C3	C7	120.098	C5	C9	C13	119.830
C5	C9	H19	119.910	C6	C4	C8	120.098
C6	C10	C14	119.830	C6	C10	H20	119.910
C7	C11	C13	120.491	C7	C11	H21	119.644
C8	C12	C14	120.491	C8	C12	H22	119.644
C9	C5	H15	120.978	C9	C13	C11	119.916
C9	C13	H23	120.133	C10	C6	H16	120.978
C10	C14	C12	119.916	C10	C14	H24	120.133
C11	C7	H17	120.790	C11	C13	H23	119.951
C12	C8	H18	120.790	C12	C14	H24	119.951
C13	C9	H19	120.260	C13	C11	H21	119.865
C14	C10	H20	120.260	C14	C12	H22	119.865

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.126
2	N	-0.126
3	C	0.135
4	C	0.135
5	C	-0.163
6	C	-0.163
7	C	-0.195
8	C	-0.195
9	C	-0.151
10	C	-0.151
11	C	-0.142
12	C	-0.142
13	C	-0.152
14	C	-0.152
15	H	0.160
16	H	0.160
17	H	0.166
18	H	0.166
19	H	0.156
20	H	0.156
21	H	0.157
22	H	0.157
23	H	0.156
24	H	0.156

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	-67.975	4.043	0.000
y	4.043	-69.946	0.000
z	0.000	0.000	-88.199

Traceless
	x	y	z
x	11.098	4.043	0.000
y	4.043	8.141	0.000
z	0.000	0.000	-19.239

Polar
3z²-r²	-38.478
x²-y²	1.971
xy	4.043
xz	0.000
yz	0.000

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

	x	y	z
x	30.128	7.651	0.000
y	7.651	27.857	0.000
z	0.000	0.000	10.234

<r²> (average value of r²) Å²

<r²>	1085.068
(<r²>)^1/2	32.940

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HF/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: HF/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)