CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-572.472417
Energy at 298.15K	-572.484163
HF Energy	-572.472417
Nuclear repulsion energy	749.146837

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 mPW1PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3273	3098	0.00
2	A_g	3265	3091	0.00
3	A_g	3252	3078	0.00
4	A_g	3240	3067	0.00
5	A_g	3228	3056	0.00
6	A_g	1685	1595	0.00
7	A_g	1670	1581	0.00
8	A_g	1555	1472	0.00
9	A_g	1541	1458	0.00
10	A_g	1508	1428	0.00
11	A_g	1414	1339	0.00
12	A_g	1382	1308	0.00
13	A_g	1245	1178	0.00
14	A_g	1227	1161	0.00
15	A_g	1201	1137	0.00
16	A_g	1126	1066	0.00
17	A_g	1068	1011	0.00
18	A_g	1045	990	0.00
19	A_g	952	901	0.00
20	A_g	703	666	0.00
21	A_g	646	612	0.00
22	A_g	312	295	0.00
23	A_g	223	211	0.00
24	A_u	1058	1001	1.54
25	A_u	1034	979	0.11
26	A_u	993	940	12.88
27	A_u	894	846	0.00
28	A_u	827	783	82.18
29	A_u	729	690	98.77
30	A_u	574	543	14.02
31	A_u	430	407	0.01
32	A_u	316	299	1.18
33	A_u	66	62	1.73
34	A_u	32	30	0.05
35	B_g	1057	1001	0.00
36	B_g	1035	979	0.00
37	B_g	987	935	0.00
38	B_g	895	848	0.00
39	B_g	807	764	0.00
40	B_g	724	685	0.00
41	B_g	508	481	0.00
42	B_g	434	411	0.00
43	B_g	278	263	0.00
44	B_g	124	118	0.00
45	B_u	3273	3098	16.67
46	B_u	3265	3091	32.30
47	B_u	3252	3078	52.47
48	B_u	3240	3067	24.01
49	B_u	3228	3056	1.52
50	B_u	1685	1595	4.61
51	B_u	1666	1577	5.81
52	B_u	1558	1474	14.70
53	B_u	1523	1442	16.88
54	B_u	1411	1335	9.61
55	B_u	1377	1304	1.41
56	B_u	1295	1226	32.06
57	B_u	1227	1161	0.54
58	B_u	1214	1149	39.15
59	B_u	1129	1069	14.99
60	B_u	1067	1010	15.93
61	B_u	1045	989	2.15
62	B_u	858	812	0.58
63	B_u	652	617	0.63
64	B_u	561	531	6.30
65	B_u	540	511	26.39
66	B_u	83	79	1.94

Unscaled Zero Point Vibrational Energy (zpe) 42854.0 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 40565.6 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 mPW1PW91/6-31G

A	B	C
0.09117	0.00972	0.00878

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

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.001	0.635
N2	-0.001	-0.635
C3	1.280	1.249
C4	-1.280	-1.249
C5	1.278	2.647
C6	-1.278	-2.647
C7	2.491	0.542
C8	-2.491	-0.542
C9	2.484	3.345
C10	-2.484	-3.345
C11	3.691	1.244
C12	-3.691	-1.244
C13	3.691	2.644
C14	-3.691	-2.644
H15	0.323	3.158
H16	-0.323	-3.158
H17	2.463	-0.539
H18	-2.463	0.539
H19	2.483	4.428
H20	-2.483	-4.428
H21	4.631	0.704
H22	-4.631	-0.704
H23	4.631	3.184
H24	-4.631	-3.184

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		1.2699	1.4183	2.2775	2.3831	3.5223	2.4923	2.7564	3.6750	4.6914	3.7402	4.1426	4.2018	4.9380	2.5434	3.8066	2.7275	2.4654	4.5329	5.6393	4.6308	4.8218	5.2854	6.0033
N2	1.2699		2.2775	1.4183	3.5223	2.3831	2.7564	2.4923	4.6914	3.6750	4.1426	3.7402	4.9380	4.2018	3.8066	2.5434	2.4654	2.7275	5.6393	4.5329	4.8218	4.6308	6.0033	5.2854
C3	1.4183	2.2775		3.5756	1.3986	4.6600	1.4025	4.1747	2.4172	5.9378	2.4116	5.5606	2.7863	6.3136	2.1358	4.6887	2.1438	3.8089	3.3995	6.8102	3.3955	6.2250	3.8702	7.3881
C4	2.2775	1.4183	3.5756		4.6600	1.3986	4.1747	1.4025	5.9378	2.4172	5.5606	2.4116	6.3136	2.7863	4.6887	2.1358	3.8089	2.1438	6.8102	3.3995	6.2250	3.3955	7.3881	3.8702
C5	2.3831	3.5223	1.3986	4.6600		5.8786	2.4296	4.9375	1.3931	7.0744	2.7920	6.3109	2.4136	7.2585	1.0830	6.0216	3.3996	4.2934	2.1504	8.0124	3.8758	6.7930	3.3960	8.3015
C6	3.5223	2.3831	4.6600	1.3986	5.8786		4.9375	2.4296	7.0744	1.3931	6.3109	2.7920	7.2585	2.4136	6.0216	1.0830	4.2934	3.3996	8.0124	2.1504	6.7930	3.8758	8.3015	3.3960
C7	2.4923	2.7564	1.4025	4.1747	2.4296	4.9375		5.0996	2.8021	6.3134	1.3897	6.4355	2.4200	6.9555	3.3976	4.6489	1.0821	4.9541	3.8855	7.0320	2.1459	7.2309	3.3995	8.0384
C8	2.7564	2.4923	4.1747	1.4025	4.9375	2.4296	5.0996		6.3134	2.8021	6.4355	1.3897	6.9555	2.4200	4.6489	3.3976	4.9541	1.0821	7.0320	3.8855	7.2309	2.1459	8.0384	3.3995
C9	3.6750	4.6914	2.4172	5.9378	1.3931	7.0744	2.8021	6.3134		8.3317	2.4233	7.6929	1.3961	8.6019	2.1689	7.0822	3.8839	5.6864	1.0834	9.2238	3.4036	8.1860	2.1533	9.6561
C10	4.6914	3.6750	5.9378	2.4172	7.0744	1.3931	6.3134	2.8021	8.3317		7.6929	2.4233	8.6019	1.3961	7.0822	2.1689	5.6864	3.8839	9.2238	1.0834	8.1860	3.4036	9.6561	2.1533
C11	3.7402	4.1426	2.4116	5.5606	2.7920	6.3109	1.3897	6.4355	2.4233	7.6929		7.7903	1.4004	8.3436	3.8744	5.9570	2.1652	6.1941	3.4058	8.3838	1.0839	8.5473	2.1561	9.4268
C12	4.1426	3.7402	5.5606	2.4116	6.3109	2.7920	6.4355	1.3897	7.6929	2.4233	7.7903		8.3436	1.4004	5.9570	3.8744	6.1941	2.1652	8.3838	3.4058	8.5473	1.0839	9.4268	2.1561
C13	4.2018	4.9380	2.7863	6.3136	2.4136	7.2585	2.4200	6.9555	1.3961	8.6019	1.4004	8.3436		9.0810	3.4075	7.0551	3.4122	6.5039	2.1546	9.3879	2.1558	8.9707	1.0839	10.1601
C14	4.9380	4.2018	6.3136	2.7863	7.2585	2.4136	6.9555	2.4200	8.6019	1.3961	8.3436	1.4004	9.0810		7.0551	3.4075	6.5039	3.4122	9.3879	2.1546	8.9707	2.1558	10.1601	1.0839
H15	2.5434	3.8066	2.1358	4.6887	1.0830	6.0216	3.3976	4.6489	2.1689	7.0822	3.8744	5.9570	3.4075	7.0551		6.3487	4.2718	3.8230	2.5059	8.0881	4.9583	6.2814	4.3083	8.0475
H16	3.8066	2.5434	4.6887	2.1358	6.0216	1.0830	4.6489	3.3976	7.0822	2.1689	5.9570	3.8744	7.0551	3.4075	6.3487		3.8230	4.2718	8.0881	2.5059	6.2814	4.9583	8.0475	4.3083
H17	2.7275	2.4654	2.1438	3.8089	3.3996	4.2934	1.0821	4.9541	3.8839	5.6864	2.1652	6.1941	3.4122	6.5039	4.2718	3.8230		5.0420	4.9673	6.2913	2.4997	7.0958	4.3088	7.5706
H18	2.4654	2.7275	3.8089	2.1438	4.2934	3.3996	4.9541	1.0821	5.6864	3.8839	6.1941	2.1652	6.5039	3.4122	3.8230	4.2718	5.0420		6.2913	4.9673	7.0958	2.4997	7.5706	4.3088
H19	4.5329	5.6393	3.3995	6.8102	2.1504	8.0124	3.8855	7.0320	1.0834	9.2238	3.4058	8.3838	2.1546	9.3879	2.5059	8.0881	4.9673	6.2913		10.1531	4.2992	8.7720	2.4821	10.4188
H20	5.6393	4.5329	6.8102	3.3995	8.0124	2.1504	7.0320	3.8855	9.2238	1.0834	8.3838	3.4058	9.3879	2.1546	8.0881	2.5059	6.2913	4.9673	10.1531		8.7720	4.2992	10.4188	2.4821
H21	4.6308	4.8218	3.3955	6.2250	3.8758	6.7930	2.1459	7.2309	3.4036	8.1860	1.0839	8.5473	2.1558	8.9707	4.9583	6.2814	2.4997	7.0958	4.2992	8.7720		9.3689	2.4802	10.0452
H22	4.8218	4.6308	6.2250	3.3955	6.7930	3.8758	7.2309	2.1459	8.1860	3.4036	8.5473	1.0839	8.9707	2.1558	6.2814	4.9583	7.0958	2.4997	8.7720	4.2992	9.3689		10.0452	2.4802
H23	5.2854	6.0033	3.8702	7.3881	3.3960	8.3015	3.3995	8.0384	2.1533	9.6561	2.1561	9.4268	1.0839	10.1601	4.3083	8.0475	4.3088	7.5706	2.4821	10.4188	2.4802	10.0452		11.2400
H24	6.0033	5.2854	7.3881	3.8702	8.3015	3.3960	8.0384	3.3995	9.6561	2.1533	9.4268	2.1561	10.1601	1.0839	8.0475	4.3083	7.5706	4.3088	10.4188	2.4821	10.0452	2.4802	11.2400

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.714	N1	C3	C5	115.552
N1	C3	C7	124.140	N2	N1	C3	115.714
N2	C4	C6	115.552	N2	C4	C8	124.140
C3	C5	C9	119.961	C3	C5	H15	118.224
C3	C7	C11	119.470	C3	C7	H17	118.704
C4	C6	C10	119.961	C4	C6	H16	118.224
C4	C8	C12	119.470	C4	C8	H18	118.704
C5	C3	C7	120.308	C5	C9	C13	119.843
C5	C9	H19	120.007	C6	C4	C8	120.308
C6	C10	C14	119.843	C6	C10	H20	120.007
C7	C11	C13	120.303	C7	C11	H21	119.837
C8	C12	C14	120.303	C8	C12	H22	119.837
C9	C5	H15	121.815	C9	C13	C11	120.115
C9	C13	H23	119.991	C10	C6	H16	121.815
C10	C14	C12	120.115	C10	C14	H24	119.991
C11	C7	H17	121.826	C11	C13	H23	119.894
C12	C8	H18	121.826	C12	C14	H24	119.894
C13	C9	H19	120.151	C13	C11	H21	119.860
C14	C10	H20	120.151	C14	C12	H22	119.860

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)

Number	Element	Mulliken
1	N	-0.308
2	N	-0.308
3	C	0.134
4	C	0.134
5	C	-0.124
6	C	-0.124
7	C	-0.085
8	C	-0.085
9	C	-0.185
10	C	-0.185
11	C	-0.193
12	C	-0.193
13	C	-0.148
14	C	-0.148
15	H	0.186
16	H	0.186
17	H	0.202
18	H	0.202
19	H	0.174
20	H	0.174
21	H	0.175
22	H	0.175
23	H	0.173
24	H	0.173

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	-64.558	5.656	0.000
y	5.656	-67.340	0.000
z	0.000	0.000	-85.924

Traceless
	x	y	z
x	12.075	5.656	0.000
y	5.656	7.900	0.000
z	0.000	0.000	-19.975

Polar
3z²-r²	-39.950
x²-y²	2.783
xy	5.656
xz	0.000
yz	0.000

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

	x	y	z
x	32.896	10.638	0.000
y	10.638	29.128	0.000
z	0.000	0.000	6.056

<r²> (average value of r²) Å²

<r²>	1100.216
(<r²>)^1/2	33.170

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: mPW1PW91/6-31G

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: mPW1PW91/6-31G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)