CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-569.265682
Energy at 298.15K	-569.277830
HF Energy	-569.265682
Nuclear repulsion energy	756.131344

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3384	3075	0.00
2	A_g	3362	3054	0.00
3	A_g	3351	3045	0.00
4	A_g	3339	3034	0.00
5	A_g	3327	3023	0.00
6	A_g	1867	1696	0.00
7	A_g	1777	1614	0.00
8	A_g	1763	1602	0.00
9	A_g	1644	1493	0.00
10	A_g	1607	1460	0.00
11	A_g	1460	1327	0.00
12	A_g	1340	1218	0.00
13	A_g	1298	1179	0.00
14	A_g	1271	1154	0.00
15	A_g	1214	1103	0.00
16	A_g	1167	1060	0.00
17	A_g	1114	1012	0.00
18	A_g	1088	989	0.00
19	A_g	1002	910	0.00
20	A_g	734	667	0.00
21	A_g	674	612	0.00
22	A_g	326	297	0.00
23	A_g	240	218	0.00
24	A_u	1107	1006	0.02
25	A_u	1098	997	0.01
26	A_u	1051	955	10.14
27	A_u	949	862	0.08
28	A_u	862	783	119.12
29	A_u	737	670	73.67
30	A_u	604	549	14.97
31	A_u	456	415	0.04
32	A_u	340	309	0.45
33	A_u	70	64	1.28
34	A_u	19	17	0.01
35	B_g	1108	1006	0.00
36	B_g	1097	997	0.00
37	B_g	1047	951	0.00
38	B_g	950	863	0.00
39	B_g	843	766	0.00
40	B_g	720	654	0.00
41	B_g	531	482	0.00
42	B_g	458	416	0.00
43	B_g	274	249	0.00
44	B_g	90	82	0.00
45	B_u	3384	3075	5.43
46	B_u	3361	3054	25.15
47	B_u	3351	3044	52.47
48	B_u	3339	3034	23.29
49	B_u	3327	3023	0.78
50	B_u	1783	1620	5.70
51	B_u	1765	1604	4.49
52	B_u	1650	1499	37.06
53	B_u	1603	1457	14.60
54	B_u	1454	1321	2.72
55	B_u	1352	1229	1.29
56	B_u	1327	1206	7.98
57	B_u	1273	1156	9.58
58	B_u	1206	1096	26.71
59	B_u	1169	1062	3.20
60	B_u	1114	1012	10.63
61	B_u	1087	988	0.55
62	B_u	890	809	2.07
63	B_u	680	617	0.48
64	B_u	586	533	2.76
65	B_u	566	514	24.73
66	B_u	91	83	1.69

Unscaled Zero Point Vibrational Energy (zpe) 44556.8 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 40484.3 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/TZVP

A	B	C
0.09340	0.00986	0.00892

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

Geometric Data calculated at HF/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.004	0.605
N2	-0.004	-0.605
C3	1.287	1.221
C4	-1.287	-1.221
C5	1.285	2.603
C6	-1.285	-2.603
C7	2.489	0.525
C8	-2.489	-0.525
C9	2.480	3.300
C10	-2.480	-3.300
C11	3.676	1.224
C12	-3.676	-1.224
C13	3.676	2.611
C14	-3.676	-2.611
H15	0.344	3.120
H16	-0.344	-3.120
H17	2.482	-0.546
H18	-2.482	0.546
H19	2.474	4.374
H20	-2.474	-4.374
H21	4.608	0.689
H22	-4.608	-0.689
H23	4.607	3.148
H24	-4.607	-3.148

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	1.4228	2.2365	2.3727	3.4573	2.4861	2.7373	3.6592	4.6281	3.7239	4.1098	4.1843	4.8878	2.5373	3.7413	2.7326	2.4870	4.5055	5.5614	4.6044	4.7899	5.2583	5.9452
N2	1.2107		2.2365	1.4228	3.4573	2.3727	2.7373	2.4861	4.6281	3.6592	4.1098	3.7239	4.8878	4.1843	3.7413	2.5373	2.4870	2.7326	5.5614	4.5055	4.7899	4.6044	5.9452	5.2583
C3	1.4228	2.2365		3.5477	1.3817	4.6080	1.3891	4.1598	2.3967	5.8843	2.3895	5.5325	2.7644	6.2703	2.1199	4.6370	2.1336	3.8289	3.3686	6.7411	3.3634	6.1961	3.8387	7.3362
C4	2.2365	1.4228	3.5477		4.6080	1.3817	4.1598	1.3891	5.8843	2.3967	5.5325	2.3895	6.2703	2.7644	4.6370	2.1199	3.8289	2.1336	6.7411	3.3686	6.1961	3.3634	7.3362	3.8387
C5	2.3727	3.4573	1.3817	4.6080		5.8051	2.4014	4.9013	1.3838	7.0008	2.7606	6.2652	2.3916	7.1969	1.0735	5.9498	3.3689	4.2918	2.1331	7.9244	3.8348	6.7494	3.3668	8.2326
C6	3.4573	2.3727	4.6080	1.3817	5.8051		4.9013	2.4014	7.0008	1.3838	6.2652	2.7606	7.1969	2.3916	5.9498	1.0735	4.2918	3.3689	7.9244	2.1331	6.7494	3.8348	8.2326	3.3668
C7	2.4861	2.7373	1.3891	4.1598	2.4014	4.9013		5.0873	2.7744	6.2706	1.3777	6.4083	2.4002	6.9170	3.3665	4.6163	1.0712	4.9711	3.8484	6.9733	2.1251	7.1996	3.3709	7.9900
C8	2.7373	2.4861	4.1598	1.3891	4.9013	2.4014	5.0873		6.2706	2.7744	6.4083	1.3777	6.9170	2.4002	4.6163	3.3665	4.9711	1.0712	6.9733	3.8484	7.1996	2.1251	7.9900	3.3709
C9	3.6592	4.6281	2.3967	5.8843	1.3838	7.0008	2.7744	6.2706		8.2555	2.3955	7.6395	1.3800	8.5345	2.1439	7.0130	3.8456	5.6752	1.0740	9.1334	3.3678	8.1330	2.1323	9.5808
C10	4.6281	3.6592	5.8843	2.3967	7.0008	1.3838	6.2706	2.7744	8.2555		7.6395	2.3955	8.5345	1.3800	7.0130	2.1439	5.6752	3.8456	9.1334	1.0740	8.1330	3.3678	9.5808	2.1323
C11	3.7239	4.1098	2.3895	5.5325	2.7606	6.2652	1.3777	6.4083	2.3955	7.6395		7.7491	1.3872	8.2925	3.8339	5.9185	2.1350	6.1956	3.3712	8.3160	1.0742	8.5018	2.1369	9.3659
C12	4.1098	3.7239	5.5325	2.3895	6.2652	2.7606	6.4083	1.3777	7.6395	2.3955	7.7491		8.2925	1.3872	5.9185	3.8339	6.1956	2.1350	8.3160	3.3712	8.5018	1.0742	9.3659	2.1369
C13	4.1843	4.8878	2.7644	6.2703	2.3916	7.1969	2.4002	6.9170	1.3800	8.5345	1.3872	8.2925		9.0184	3.3710	7.0003	3.3754	6.4955	2.1333	9.3065	2.1361	8.9170	1.0742	10.0883
C14	4.8878	4.1843	6.2703	2.7644	7.1969	2.3916	6.9170	2.4002	8.5345	1.3800	8.2925	1.3872	9.0184		7.0003	3.3710	6.4955	3.3754	9.3065	2.1333	8.9170	2.1361	10.0883	1.0742
H15	2.5373	3.7413	2.1199	4.6370	1.0735	5.9498	3.3665	4.6163	2.1439	7.0130	3.8339	5.9185	3.3710	7.0003		6.2774	4.2439	3.8224	2.4717	8.0056	4.9081	6.2469	4.2633	7.9868
H16	3.7413	2.5373	4.6370	2.1199	5.9498	1.0735	4.6163	3.3665	7.0130	2.1439	5.9185	3.8339	7.0003	3.3710	6.2774		3.8224	4.2439	8.0056	2.4717	6.2469	4.9081	7.9868	4.2633
H17	2.7326	2.4870	2.1336	3.8289	3.3689	4.2918	1.0712	4.9711	3.8456	5.6752	2.1350	6.1956	3.3754	6.4955	4.2439	3.8224		5.0831	4.9195	6.2621	2.4582	7.0913	4.2610	7.5515
H18	2.4870	2.7326	3.8289	2.1336	4.2918	3.3689	4.9711	1.0712	5.6752	3.8456	6.1956	2.1350	6.4955	3.3754	3.8224	4.2439	5.0831		6.2621	4.9195	7.0913	2.4582	7.5515	4.2610
H19	4.5055	5.5614	3.3686	6.7411	2.1331	7.9244	3.8484	6.9733	1.0740	9.1334	3.3712	8.3160	2.1333	9.3065	2.4717	8.0056	4.9195	6.2621		10.0495	4.2578	8.7050	2.4603	10.3298
H20	5.5614	4.5055	6.7411	3.3686	7.9244	2.1331	6.9733	3.8484	9.1334	1.0740	8.3160	3.3712	9.3065	2.1333	8.0056	2.4717	6.2621	4.9195	10.0495		8.7050	4.2578	10.3298	2.4603
H21	4.6044	4.7899	3.3634	6.1961	3.8348	6.7494	2.1251	7.1996	3.3678	8.1330	1.0742	8.5018	2.1361	8.9170	4.9081	6.2469	2.4582	7.0913	4.2578	8.7050		9.3178	2.4586	9.9814
H22	4.7899	4.6044	6.1961	3.3634	6.7494	3.8348	7.1996	2.1251	8.1330	3.3678	8.5018	1.0742	8.9170	2.1361	6.2469	4.9081	7.0913	2.4582	8.7050	4.2578	9.3178		9.9814	2.4586
H23	5.2583	5.9452	3.8387	7.3362	3.3668	8.2326	3.3709	7.9900	2.1323	9.5808	2.1369	9.3659	1.0742	10.0883	4.2633	7.9868	4.2610	7.5515	2.4603	10.3298	2.4586	9.9814		11.1590
H24	5.9452	5.2583	7.3362	3.8387	8.2326	3.3668	7.9900	3.3709	9.5808	2.1323	9.3659	2.1369	10.0883	1.0742	7.9868	4.2633	7.5515	4.2610	10.3298	2.4603	9.9814	2.4586	11.1590

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	116.026	N1	C3	C5	115.560
N1	C3	C7	124.288	N2	N1	C3	116.026
N2	C4	C6	115.560	N2	C4	C8	124.288
C3	C5	C9	120.147	C3	C5	H15	118.876
C3	C7	C11	119.456	C3	C7	H17	119.712
C4	C6	C10	120.147	C4	C6	H16	118.876
C4	C8	C12	119.456	C4	C8	H18	119.712
C5	C3	C7	120.152	C5	C9	C13	119.845
C5	C9	H19	119.903	C6	C4	C8	120.152
C6	C10	C14	119.845	C6	C10	H20	119.903
C7	C11	C13	120.478	C7	C11	H21	119.650
C8	C12	C14	120.478	C8	C12	H22	119.650
C9	C5	H15	120.977	C9	C13	C11	119.922
C9	C13	H23	120.129	C10	C6	H16	120.977
C10	C14	C12	119.922	C10	C14	H24	120.129
C11	C7	H17	120.832	C11	C13	H23	119.949
C12	C8	H18	120.832	C12	C14	H24	119.949
C13	C9	H19	120.252	C13	C11	H21	119.872
C14	C10	H20	120.252	C14	C12	H22	119.872

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	N	0.116
2	N	0.116
3	C	-0.083
4	C	-0.083
5	C	-0.165
6	C	-0.165
7	C	-0.144
8	C	-0.144
9	C	-0.123
10	C	-0.123
11	C	-0.118
12	C	-0.118
13	C	-0.086
14	C	-0.086
15	H	0.119
16	H	0.119
17	H	0.132
18	H	0.132
19	H	0.116
20	H	0.116
21	H	0.117
22	H	0.117
23	H	0.119
24	H	0.119

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	-68.255	4.053	0.000
y	4.053	-70.252	0.000
z	0.000	0.000	-88.906

Traceless
	x	y	z
x	11.324	4.053	0.000
y	4.053	8.329	0.000
z	0.000	0.000	-19.653

Polar
3z²-r²	-39.306
x²-y²	1.997
xy	4.053
xz	0.000
yz	0.000

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

	x	y	z
x	29.273	7.251	0.000
y	7.251	27.461	0.000
z	0.000	0.000	11.067

<r²> (average value of r²) Å²

<r²>	1086.365
(<r²>)^1/2	32.960

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HF/TZVP

States and conformations

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All results from a given calculation for C12H10N2 (azobenzene)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)