CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-569.518242
Energy at 298.15K	-569.529370
HF Energy	-569.518242
Nuclear repulsion energy	754.069675

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3148	3089	0.00
2	A_g	3146	3088	0.00
3	A_g	3137	3079	0.00
4	A_g	3129	3071	0.00
5	A_g	3119	3061	0.00
6	A_g	1652	1621	0.00
7	A_g	1634	1604	0.00
8	A_g	1534	1506	0.00
9	A_g	1481	1453	0.00
10	A_g	1465	1437	0.00
11	A_g	1437	1410	0.00
12	A_g	1290	1266	0.00
13	A_g	1218	1195	0.00
14	A_g	1149	1127	0.00
15	A_g	1139	1117	0.00
16	A_g	1069	1049	0.00
17	A_g	1032	1013	0.00
18	A_g	997	978	0.00
19	A_g	930	912	0.00
20	A_g	668	655	0.00
21	A_g	607	595	0.00
22	A_g	304	299	0.00
23	A_g	224	220	0.00
24	A_u	976	958	1.81
25	A_u	949	931	0.06
26	A_u	922	904	8.73
27	A_u	835	819	0.00
28	A_u	782	767	50.63
29	A_u	686	673	71.50
30	A_u	543	533	9.50
31	A_u	405	397	0.00
32	A_u	298	293	0.62
33	A_u	63	62	1.46
34	A_u	30	30	0.07
35	B_g	975	957	0.00
36	B_g	949	931	0.00
37	B_g	916	899	0.00
38	B_g	836	820	0.00
39	B_g	761	747	0.00
40	B_g	681	668	0.00
41	B_g	478	469	0.00
42	B_g	409	402	0.00
43	B_g	256	251	0.00
44	B_g	111	109	0.00
45	B_u	3148	3089	35.34
46	B_u	3146	3087	6.75
47	B_u	3137	3079	13.87
48	B_u	3129	3071	11.39
49	B_u	3119	3061	3.75
50	B_u	1650	1619	7.40
51	B_u	1630	1599	4.28
52	B_u	1499	1471	8.75
53	B_u	1468	1441	18.80
54	B_u	1433	1406	3.68
55	B_u	1289	1265	14.05
56	B_u	1275	1251	26.09
57	B_u	1149	1127	0.49
58	B_u	1135	1114	29.04
59	B_u	1073	1052	21.59
60	B_u	1030	1010	16.81
61	B_u	995	977	6.61
62	B_u	840	824	1.79
63	B_u	614	603	0.98
64	B_u	534	524	5.03
65	B_u	522	513	22.87
66	B_u	85	83	1.82

Unscaled Zero Point Vibrational Energy (zpe) 41133.9 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 40364.7 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 LSDA/6-31G*

A	B	C
0.09147	0.00994	0.00897

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.013	0.631
N2	0.013	-0.631
C3	1.247	1.234
C4	-1.247	-1.234
C5	1.252	2.630
C6	-1.252	-2.630
C7	2.455	0.527
C8	-2.455	-0.527
C9	2.455	3.320
C10	-2.455	-3.320
C11	3.651	1.221
C12	-3.651	-1.221
C13	3.655	2.617
C14	-3.655	-2.617
H15	0.283	3.141
H16	-0.283	-3.141
H17	2.401	-0.568
H18	-2.401	0.568
H19	2.459	4.416
H20	-2.459	-4.416
H21	4.600	0.673
H22	-4.600	-0.673
H23	4.607	3.159
H24	-4.607	-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		1.2630	1.3970	2.2370	2.3651	3.4887	2.4699	2.7027	3.6497	4.6454	3.7105	4.0820	4.1705	4.8800	2.5273	3.7823	2.6950	2.3887	4.5202	5.6087	4.6134	4.7694	5.2663	5.9562
N2	1.2630		2.2370	1.3970	3.4887	2.3651	2.7027	2.4699	4.6454	3.6497	4.0820	3.7105	4.8800	4.1705	3.7823	2.5273	2.3887	2.6950	5.6087	4.5202	4.7694	4.6134	5.9562	5.2663
C3	1.3970	2.2370		3.5095	1.3957	4.6019	1.3994	4.0997	2.4105	5.8695	2.4032	5.4787	2.7762	6.2339	2.1372	4.6354	2.1394	3.7084	3.4046	6.7572	3.3996	6.1510	3.8721	7.3196
C4	2.2370	1.3970	3.5095		4.6019	1.3957	4.0997	1.3994	5.8695	2.4105	5.4787	2.4032	6.2339	2.7762	4.6354	2.1372	3.7084	2.1394	6.7572	3.4046	6.1510	3.3996	7.3196	3.8721
C5	2.3651	3.4887	1.3957	4.6019		5.8253	2.4228	4.8687	1.3870	7.0104	2.7819	6.2339	2.4028	7.1836	1.0958	5.9718	3.3976	4.1945	2.1556	7.9632	3.8781	6.7202	3.3965	8.2367
C6	3.4887	2.3651	4.6019	1.3957	5.8253		4.8687	2.4228	7.0104	1.3870	6.2339	2.7819	7.1836	2.4028	5.9718	1.0958	4.1945	3.3976	7.9632	2.1556	6.7202	3.8781	8.2367	3.3965
C7	2.4699	2.7027	1.3994	4.0997	2.4228	4.8687		5.0214	2.7937	6.2374	1.3825	6.3506	2.4101	6.8709	3.3990	4.5771	1.0958	4.8557	3.8892	6.9695	2.1505	7.1566	3.4004	7.9660
C8	2.7027	2.4699	4.0997	1.3994	4.8687	2.4228	5.0214		6.2374	2.7937	6.3506	1.3825	6.8709	2.4101	4.5771	3.3990	4.8557	1.0958	6.9695	3.8892	7.1566	2.1505	7.9660	3.4004
C9	3.6497	4.6454	2.4105	5.8695	1.3870	7.0104	2.7937	6.2374		8.2587	2.4163	7.6090	1.3909	8.5193	2.1793	7.0178	3.8885	5.5815	1.0955	9.1648	3.4074	8.1072	2.1581	9.5842
C10	4.6454	3.6497	5.8695	2.4105	7.0104	1.3870	6.2374	2.7937	8.2587		7.6090	2.4163	8.5193	1.3909	7.0178	2.1793	5.5815	3.8885	9.1648	1.0955	8.1072	3.4074	9.5842	2.1581
C11	3.7105	4.0820	2.4032	5.4787	2.7819	6.2339	1.3825	6.3506	2.4163	7.6090		7.6985	1.3963	8.2519	3.8769	5.8736	2.1819	6.0864	3.4103	8.3123	1.0962	8.4655	2.1618	9.3473
C12	4.0820	3.7105	5.4787	2.4032	6.2339	2.7819	6.3506	1.3825	7.6090	2.4163	7.6985		8.2519	1.3963	5.8736	3.8769	6.0864	2.1819	8.3123	3.4103	8.4655	1.0962	9.3473	2.1618
C13	4.1705	4.8800	2.7762	6.2339	2.4028	7.1836	2.4101	6.8709	1.3909	8.5193	1.3963	8.2519		8.9900	3.4123	6.9758	3.4227	6.3927	2.1603	9.3186	2.1614	8.8866	1.0959	10.0808
C14	4.8800	4.1705	6.2339	2.7762	7.1836	2.4028	6.8709	2.4101	8.5193	1.3909	8.2519	1.3963	8.9900		6.9758	3.4123	6.3927	3.4227	9.3186	2.1603	8.8866	2.1614	10.0808	1.0959
H15	2.5273	3.7823	2.1372	4.6354	1.0958	5.9718	3.3990	4.5771	2.1793	7.0178	3.8769	5.8736	3.4123	6.9758		6.3080	4.2710	3.7182	2.5217	8.0392	4.9731	6.1966	4.3241	7.9756
H16	3.7823	2.5273	4.6354	2.1372	5.9718	1.0958	4.5771	3.3990	7.0178	2.1793	5.8736	3.8769	6.9758	3.4123	6.3080		3.7182	4.2710	8.0392	2.5217	6.1966	4.9731	7.9756	4.3241
H17	2.6950	2.3887	2.1394	3.7084	3.3976	4.1945	1.0958	4.8557	3.8885	5.5815	2.1819	6.0864	3.4227	6.3927	4.2710	3.7182		4.9338	4.9840	6.1986	2.5257	7.0018	4.3312	7.4715
H18	2.3887	2.6950	3.7084	2.1394	4.1945	3.3976	4.8557	1.0958	5.5815	3.8885	6.0864	2.1819	6.3927	3.4227	3.7182	4.2710	4.9338		6.1986	4.9840	7.0018	2.5257	7.4715	4.3312
H19	4.5202	5.6087	3.4046	6.7572	2.1556	7.9632	3.8892	6.9695	1.0955	9.1648	3.4103	8.3123	2.1603	9.3186	2.5217	8.0392	4.9840	6.1986		10.1086	4.3120	8.7024	2.4887	10.3591
H20	5.6087	4.5202	6.7572	3.4046	7.9632	2.1556	6.9695	3.8892	9.1648	1.0955	8.3123	3.4103	9.3186	2.1603	8.0392	2.5217	6.1986	4.9840	10.1086		8.7024	4.3120	10.3591	2.4887
H21	4.6134	4.7694	3.3996	6.1510	3.8781	6.7202	2.1505	7.1566	3.4074	8.1072	1.0962	8.4655	2.1614	8.8866	4.9731	6.1966	2.5257	7.0018	4.3120	8.7024		9.2988	2.4861	9.9732
H22	4.7694	4.6134	6.1510	3.3996	6.7202	3.8781	7.1566	2.1505	8.1072	3.4074	8.4655	1.0962	8.8866	2.1614	6.1966	4.9731	7.0018	2.5257	8.7024	4.3120	9.2988		9.9732	2.4861
H23	5.2663	5.9562	3.8721	7.3196	3.3965	8.2367	3.4004	7.9660	2.1581	9.5842	2.1618	9.3473	1.0959	10.0808	4.3241	7.9756	4.3312	7.4715	2.4887	10.3591	2.4861	9.9732		11.1725
H24	5.9562	5.2663	7.3196	3.8721	8.2367	3.3965	7.9660	3.4004	9.5842	2.1581	9.3473	2.1618	10.0808	1.0959	7.9756	4.3241	7.4715	4.3312	10.3591	2.4887	9.9732	2.4861	11.1725

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.396	N1	C3	C5	115.751
N1	C3	C7	124.072	N2	N1	C3	114.396
N2	C4	C6	115.751	N2	C4	C8	124.072
C3	C5	C9	120.048	C3	C5	H15	117.636
C3	C7	C11	119.505	C3	C7	H17	117.531
C4	C6	C10	120.048	C4	C6	H16	117.636
C4	C8	C12	119.505	C4	C8	H18	117.531
C5	C3	C7	120.177	C5	C9	C13	119.757
C5	C9	H19	120.064	C6	C4	C8	120.177
C6	C10	C14	119.757	C6	C10	H20	120.064
C7	C11	C13	120.298	C7	C11	H21	119.919
C8	C12	C14	120.298	C8	C12	H22	119.919
C9	C5	H15	122.316	C9	C13	C11	120.213
C9	C13	H23	119.946	C10	C6	H16	122.316
C10	C14	C12	120.213	C10	C14	H24	119.946
C11	C7	H17	122.963	C11	C13	H23	119.841
C12	C8	H18	122.963	C12	C14	H24	119.841
C13	C9	H19	120.179	C13	C11	H21	119.783
C14	C10	H20	120.179	C14	C12	H22	119.783

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.289
2	N	-0.289
3	C	0.235
4	C	0.235
5	C	-0.153
6	C	-0.153
7	C	-0.120
8	C	-0.120
9	C	-0.169
10	C	-0.169
11	C	-0.182
12	C	-0.182
13	C	-0.139
14	C	-0.139
15	H	0.163
16	H	0.163
17	H	0.173
18	H	0.173
19	H	0.161
20	H	0.161
21	H	0.161
22	H	0.161
23	H	0.159
24	H	0.159

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	-64.683	5.525	0.000
y	5.525	-67.231	0.000
z	0.000	0.000	-84.819

Traceless
	x	y	z
x	11.342	5.525	0.000
y	5.525	7.520	0.000
z	0.000	0.000	-18.862

Polar
3z²-r²	-37.724
x²-y²	2.548
xy	5.525
xz	0.000
yz	0.000

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

	x	y	z
x	36.342	12.548	0.000
y	12.548	31.173	0.000
z	0.000	0.000	6.738

<r²> (average value of r²) Å²

<r²>	1078.787
(<r²>)^1/2	32.845

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: LSDA/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: LSDA/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)