CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-572.959636
Energy at 298.15K	-572.971126
HF Energy	-572.959636
Nuclear repulsion energy	751.709609

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	3104	0.00
2	A_g	3196	3090	0.00
3	A_g	3186	3080	0.00
4	A_g	3175	3070	0.00
5	A_g	3165	3060	0.00
6	A_g	1645	1590	0.00
7	A_g	1629	1575	0.00
8	A_g	1551	1500	0.00
9	A_g	1509	1459	0.00
10	A_g	1482	1432	0.00
11	A_g	1351	1306	0.00
12	A_g	1346	1301	0.00
13	A_g	1208	1168	0.00
14	A_g	1184	1144	0.00
15	A_g	1160	1122	0.00
16	A_g	1099	1063	0.00
17	A_g	1044	1009	0.00
18	A_g	1021	987	0.00
19	A_g	938	907	0.00
20	A_g	687	664	0.00
21	A_g	629	608	0.00
22	A_g	307	297	0.00
23	A_g	224	217	0.00
24	A_u	1019	985	0.45
25	A_u	1002	969	0.00
26	A_u	965	933	7.95
27	A_u	864	835	0.04
28	A_u	806	779	55.60
29	A_u	710	687	79.96
30	A_u	563	544	14.52
31	A_u	421	407	0.01
32	A_u	309	299	0.60
33	A_u	62	60	1.33
34	A_u	20	19	0.04
35	B_g	1019	985	0.00
36	B_g	1003	970	0.00
37	B_g	959	927	0.00
38	B_g	865	837	0.00
39	B_g	785	759	0.00
40	B_g	706	682	0.00
41	B_g	492	476	0.00
42	B_g	424	410	0.00
43	B_g	253	245	0.00
44	B_g	98	95	0.00
45	B_u	3211	3104	8.88
46	B_u	3196	3089	31.86
47	B_u	3186	3080	40.02
48	B_u	3175	3070	20.93
49	B_u	3165	3060	2.77
50	B_u	1639	1585	3.05
51	B_u	1623	1569	4.77
52	B_u	1522	1471	12.49
53	B_u	1490	1440	12.57
54	B_u	1352	1307	5.56
55	B_u	1337	1293	4.89
56	B_u	1251	1210	17.56
57	B_u	1184	1144	0.27
58	B_u	1177	1138	31.31
59	B_u	1103	1067	12.57
60	B_u	1043	1009	13.14
61	B_u	1022	988	2.05
62	B_u	838	810	0.49
63	B_u	635	614	0.47
64	B_u	549	531	6.16
65	B_u	529	512	25.06
66	B_u	87	84	1.96

Unscaled Zero Point Vibrational Energy (zpe) 41804.5 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 40412.4 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.09201	0.00977	0.00883

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.000	0.624
N2	-0.000	-0.624
C3	1.280	1.233
C4	-1.280	-1.233
C5	1.282	2.628
C6	-1.282	-2.628
C7	2.493	0.534
C8	-2.493	-0.534
C9	2.483	3.325
C10	-2.483	-3.325
C11	3.686	1.236
C12	-3.686	-1.236
C13	3.686	2.631
C14	-3.686	-2.631
H15	0.332	3.143
H16	-0.332	-3.143
H17	2.477	-0.545
H18	-2.477	0.545
H19	2.479	4.407
H20	-2.479	-4.407
H21	4.625	0.698
H22	-4.625	-0.698
H23	4.624	3.171
H24	-4.624	-3.171

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		1.2482	1.4172	2.2555	2.3787	3.4957	2.4946	2.7496	3.6686	4.6651	3.7364	4.1293	4.1970	4.9181	2.5409	3.7820	2.7391	2.4789	4.5226	5.6087	4.6255	4.8108	5.2786	5.9821
N2	1.2482		2.2555	1.4172	3.4957	2.3787	2.7496	2.4946	4.6651	3.6686	4.1293	3.7364	4.9181	4.1970	3.7820	2.5409	2.4789	2.7391	5.6087	4.5226	4.8108	4.6255	5.9821	5.2786
C3	1.4172	2.2555		3.5544	1.3952	4.6335	1.3998	4.1667	2.4136	5.9105	2.4061	5.5462	2.7830	6.2924	2.1331	4.6634	2.1432	3.8199	3.3931	6.7776	3.3874	6.2131	3.8648	7.3654
C4	2.2555	1.4172	3.5544		4.6335	1.3952	4.1667	1.3998	5.9105	2.4136	5.5462	2.4061	6.2924	2.7830	4.6634	2.1331	3.8199	2.1432	6.7776	3.3931	6.2131	3.3874	7.3654	3.8648
C5	2.3787	3.4957	1.3952	4.6335		5.8479	2.4186	4.9248	1.3883	7.0438	2.7779	6.2941	2.4041	7.2348	1.0813	5.9925	3.3905	4.2979	2.1441	7.9771	3.8599	6.7794	3.3854	8.2769
C6	3.4957	2.3787	4.6335	1.3952	5.8479		4.9248	2.4186	7.0438	1.3883	6.2941	2.7779	7.2348	2.4041	5.9925	1.0813	4.2979	3.3905	7.9771	2.1441	6.7794	3.8599	8.2769	3.3854
C7	2.4946	2.7496	1.3998	4.1667	2.4186	4.9248		5.0999	2.7911	6.2974	1.3840	6.4282	2.4124	6.9432	3.3881	4.6374	1.0795	4.9706	3.8727	7.0099	2.1382	7.2245	3.3898	8.0239
C8	2.7496	2.4946	4.1667	1.3998	4.9248	2.4186	5.0999		6.2974	2.7911	6.4282	1.3840	6.9432	2.4124	4.6374	3.3881	4.9706	1.0795	7.0099	3.8727	7.2245	2.1382	8.0239	3.3898
C9	3.6686	4.6651	2.4136	5.9105	1.3883	7.0438	2.7911	6.2974		8.2998	2.4113	7.6721	1.3896	8.5753	2.1586	7.0544	3.8705	5.6860	1.0816	9.1873	3.3901	8.1676	2.1467	9.6283
C10	4.6651	3.6686	5.9105	2.4136	7.0438	1.3883	6.2974	2.7911	8.2998		7.6721	2.4113	8.5753	1.3896	7.0544	2.1586	5.6860	3.8705	9.1873	1.0816	8.1676	3.3901	9.6283	2.1467
C11	3.7364	4.1293	2.4061	5.5462	2.7779	6.2941	1.3840	6.4282	2.4113	7.6721		7.7760	1.3951	8.3252	3.8588	5.9433	2.1527	6.2022	3.3931	8.3578	1.0821	8.5336	2.1501	9.4063
C12	4.1293	3.7364	5.5462	2.4061	6.2941	2.7779	6.4282	1.3840	7.6721	2.4113	7.7760		8.3252	1.3951	5.9433	3.8588	6.2022	2.1527	8.3578	3.3931	8.5336	1.0821	9.4063	2.1501
C13	4.1970	4.9181	2.7830	6.2924	2.4041	7.2348	2.4124	6.9432	1.3896	8.5753	1.3951	8.3252		9.0579	3.3935	7.0348	3.3985	6.5070	2.1475	9.3565	2.1489	8.9535	1.0818	10.1352
C14	4.9181	4.1970	6.2924	2.7830	7.2348	2.4041	6.9432	2.4124	8.5753	1.3896	8.3252	1.3951	9.0579		7.0348	3.3935	6.5070	3.3985	9.3565	2.1475	8.9535	2.1489	10.1352	1.0818
H15	2.5409	3.7820	2.1331	4.6634	1.0813	5.9925	3.3881	4.6374	2.1586	7.0544	3.8588	5.9433	3.3935	7.0348		6.3214	4.2670	3.8264	2.4914	8.0564	4.9409	6.2712	4.2921	8.0267
H16	3.7820	2.5409	4.6634	2.1331	5.9925	1.0813	4.6374	3.3881	7.0544	2.1586	5.9433	3.8588	7.0348	3.3935	6.3214		3.8264	4.2670	8.0564	2.4914	6.2712	4.9409	8.0267	4.2921
H17	2.7391	2.4789	2.1432	3.8199	3.3905	4.2979	1.0795	4.9706	3.8705	5.6860	2.1527	6.2022	3.3985	6.5070	4.2670	3.8264		5.0731	4.9521	6.2831	2.4818	7.1042	4.2915	7.5710
H18	2.4789	2.7391	3.8199	2.1432	4.2979	3.3905	4.9706	1.0795	5.6860	3.8705	6.2022	2.1527	6.5070	3.3985	3.8264	4.2670	5.0731		6.2831	4.9521	7.1042	2.4818	7.5710	4.2915
H19	4.5226	5.6087	3.3931	6.7776	2.1441	7.9771	3.8727	7.0099	1.0816	9.1873	3.3931	8.3578	2.1475	9.3565	2.4914	8.0564	4.9521	6.2831		10.1126	4.2851	8.7482	2.4756	10.3862
H20	5.6087	4.5226	6.7776	3.3931	7.9771	2.1441	7.0099	3.8727	9.1873	1.0816	8.3578	3.3931	9.3565	2.1475	8.0564	2.4914	6.2831	4.9521	10.1126		8.7482	4.2851	10.3862	2.4756
H21	4.6255	4.8108	3.3874	6.2131	3.8599	6.7794	2.1382	7.2245	3.3901	8.1676	1.0821	8.5336	2.1489	8.9535	4.9409	6.2712	2.4818	7.1042	4.2851	8.7482		9.3552	2.4728	10.0257
H22	4.8108	4.6255	6.2131	3.3874	6.7794	3.8599	7.2245	2.1382	8.1676	3.3901	8.5336	1.0821	8.9535	2.1489	6.2712	4.9409	7.1042	2.4818	8.7482	4.2851	9.3552		10.0257	2.4728
H23	5.2786	5.9821	3.8648	7.3654	3.3854	8.2769	3.3898	8.0239	2.1467	9.6283	2.1501	9.4063	1.0818	10.1352	4.2921	8.0267	4.2915	7.5710	2.4756	10.3862	2.4728	10.0257		11.2133
H24	5.9821	5.2786	7.3654	3.8648	8.2769	3.3854	8.0239	3.3898	9.6283	2.1467	9.4063	2.1501	10.1352	1.0818	8.0267	4.2921	7.5710	4.2915	10.3862	2.4756	10.0257	2.4728	11.2133

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.459	N1	C3	C5	115.513
N1	C3	C7	124.642	N2	N1	C3	115.459
N2	C4	C6	115.513	N2	C4	C8	124.642
C3	C5	C9	120.245	C3	C5	H15	118.388
C3	C7	C11	119.607	C3	C7	H17	119.076
C4	C6	C10	120.245	C4	C6	H16	118.388
C4	C8	C12	119.607	C4	C8	H18	119.076
C5	C3	C7	119.845	C5	C9	C13	119.861
C5	C9	H19	119.963	C6	C4	C8	119.845
C6	C10	C14	119.861	C6	C10	H20	119.963
C7	C11	C13	120.467	C7	C11	H21	119.731
C8	C12	C14	120.467	C8	C12	H22	119.731
C9	C5	H15	121.367	C9	C13	C11	119.975
C9	C13	H23	120.083	C10	C6	H16	121.367
C10	C14	C12	119.975	C10	C14	H24	120.083
C11	C7	H17	121.317	C11	C13	H23	119.942
C12	C8	H18	121.317	C12	C14	H24	119.942
C13	C9	H19	120.176	C13	C11	H21	119.802
C14	C10	H20	120.176	C14	C12	H22	119.802

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.108
2	N	-0.108
3	C	0.105
4	C	0.105
5	C	-0.104
6	C	-0.104
7	C	-0.131
8	C	-0.131
9	C	-0.106
10	C	-0.106
11	C	-0.098
12	C	-0.098
13	C	-0.100
14	C	-0.100
15	H	0.107
16	H	0.107
17	H	0.106
18	H	0.106
19	H	0.109
20	H	0.109
21	H	0.111
22	H	0.111
23	H	0.109
24	H	0.109

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	-67.659	4.868	0.000
y	4.868	-70.109	0.000
z	0.000	0.000	-86.553

Traceless
	x	y	z
x	10.672	4.868	0.000
y	4.868	6.997	0.000
z	0.000	0.000	-17.669

Polar
3z²-r²	-35.338
x²-y²	2.450
xy	4.868
xz	0.000
yz	0.000

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

	x	y	z
x	36.030	11.137	0.000
y	11.137	31.513	0.000
z	0.000	0.000	10.190

<r²> (average value of r²) Å²

<r²>	1095.479
(<r²>)^1/2	33.098

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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All results from a given calculation for C12H10N2 (azobenzene)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)