CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-385.583787
Energy at 298.15K	-385.591775
HF Energy	-385.583787
Nuclear repulsion energy	448.837537

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3158	26.33
2	A₁	3151	3127	7.42
3	A₁	3109	3086	43.80
4	A₁	3076	3053	11.55
5	A₁	3066	3042	0.19
6	A₁	1592	1579	44.11
7	A₁	1551	1539	5.73
8	A₁	1463	1451	5.27
9	A₁	1395	1385	69.76
10	A₁	1276	1267	1.50
11	A₁	1236	1227	2.73
12	A₁	1070	1062	4.72
13	A₁	941	934	1.38
14	A₁	912	905	1.74
15	A₁	822	815	4.62
16	A₁	659	654	1.33
17	A₁	410	407	1.06
18	A₂	980	973	0.00
19	A₂	868	862	0.00
20	A₂	789	783	0.00
21	A₂	716	710	0.00
22	A₂	423	420	0.00
23	A₂	165	164	0.00
24	B₁	994	986	0.14
25	B₁	960	953	6.97
26	B₁	918	911	0.02
27	B₁	774	768	103.47
28	B₁	733	727	2.44
29	B₁	603	598	1.77
30	B₁	567	563	6.02
31	B₁	321	318	7.22
32	B₁	170	168	1.14
33	B₂	3169	3145	21.13
34	B₂	3098	3075	55.51
35	B₂	3068	3044	19.51
36	B₂	1606	1593	1.38
37	B₂	1502	1491	8.10
38	B₂	1481	1470	5.21
39	B₂	1415	1404	0.05
40	B₂	1344	1334	1.16
41	B₂	1319	1309	0.68
42	B₂	1248	1238	6.45
43	B₂	1183	1174	0.56
44	B₂	1057	1049	8.29
45	B₂	1048	1040	2.71
46	B₂	753	748	0.14
47	B₂	498	495	1.32
48	B₂	336	334	0.64

Unscaled Zero Point Vibrational Energy (zpe) 31507.0 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 31267.6 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 BLYP/6-31G

A	B	C
0.09308	0.04088	0.02841

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.529
C2	0.000	2.739
C3	1.278	-1.930
C4	-1.278	-1.930
C5	1.611	-0.558
C6	-1.611	-0.558
C7	0.760	0.558
C8	-0.760	0.558
C9	1.162	1.922
C10	-1.162	1.922
H11	0.000	-3.626
H12	0.000	3.829
H13	2.126	-2.623
H14	-2.126	-2.623
H15	2.685	-0.332
H16	-2.685	-0.332
H17	2.193	2.272
H18	-2.193	2.272

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2682	1.4114	1.4114	2.5458	2.5458	3.1797	3.1797	4.6007	4.6007	1.0964	6.3585	2.1279	2.1279	3.4695	3.4695	5.2788	5.2788
C2	5.2682		4.8406	4.8406	3.6697	3.6697	2.3095	2.3095	1.4203	1.4203	6.3646	1.0902	5.7677	5.7677	4.0789	4.0789	2.2425	2.2425
C3	1.4114	4.8406		2.5558	1.4117	3.1982	2.5414	3.2164	3.8540	4.5600	2.1233	5.8992	1.0949	3.4735	2.1293	4.2729	4.3007	5.4505
C4	1.4114	4.8406	2.5558		3.1982	1.4117	3.2164	2.5414	4.5600	3.8540	2.1233	5.8992	3.4735	1.0949	4.2729	2.1293	5.4505	4.3007
C5	2.5458	3.6697	1.4117	3.1982		3.2224	1.4037	2.6211	2.5208	3.7207	3.4649	4.6738	2.1277	4.2694	1.0973	4.3020	2.8896	4.7419
C6	2.5458	3.6697	3.1982	1.4117	3.2224		2.6211	1.4037	3.7207	2.5208	3.4649	4.6738	4.2694	2.1277	4.3020	1.0973	4.7419	2.8896
C7	3.1797	2.3095	2.5414	3.2164	1.4037	2.6211		1.5206	1.4220	2.3571	4.2524	3.3582	3.4616	4.2951	2.1204	3.5582	2.2342	3.4150
C8	3.1797	2.3095	3.2164	2.5414	2.6211	1.4037	1.5206		2.3571	1.4220	4.2524	3.3582	4.2951	3.4616	3.5582	2.1204	3.4150	2.2342
C9	4.6007	1.4203	3.8540	4.5600	2.5208	3.7207	1.4220	2.3571		2.3241	5.6684	2.2330	4.6461	5.6096	2.7202	4.4586	1.0891	3.3736
C10	4.6007	1.4203	4.5600	3.8540	3.7207	2.5208	2.3571	1.4220	2.3241		5.6684	2.2330	5.6096	4.6461	4.4586	2.7202	3.3736	1.0891
H11	1.0964	6.3646	2.1233	2.1233	3.4649	3.4649	4.2524	4.2524	5.6684	5.6684		7.4548	2.3506	2.3506	4.2495	4.2495	6.2925	6.2925
H12	6.3585	1.0902	5.8992	5.8992	4.6738	4.6738	3.3582	3.3582	2.2330	2.2330	7.4548		6.7931	6.7931	4.9519	4.9519	2.6898	2.6898
H13	2.1279	5.7677	1.0949	3.4735	2.1277	4.2694	3.4616	4.2951	4.6461	5.6096	2.3506	6.7931		4.2517	2.3582	5.3284	4.8954	6.5281
H14	2.1279	5.7677	3.4735	1.0949	4.2694	2.1277	4.2951	3.4616	5.6096	4.6461	2.3506	6.7931	4.2517		5.3284	2.3582	6.5281	4.8954
H15	3.4695	4.0789	2.1293	4.2729	1.0973	4.3020	2.1204	3.5582	2.7202	4.4586	4.2495	4.9519	2.3582	5.3284		5.3697	2.6499	5.5297
H16	3.4695	4.0789	4.2729	2.1293	4.3020	1.0973	3.5582	2.1204	4.4586	2.7202	4.2495	4.9519	5.3284	2.3582	5.3697		5.5297	2.6499
H17	5.2788	2.2425	4.3007	5.4505	2.8896	4.7419	2.2342	3.4150	1.0891	3.3736	6.2925	2.6898	4.8954	6.5281	2.6499	5.5297		4.3868
H18	5.2788	2.2425	5.4505	4.3007	4.7419	2.8896	3.4150	2.2342	3.3736	1.0891	6.2925	2.6898	6.5281	4.8954	5.5297	2.6499	4.3868

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.781	C1	C3	H13	115.627
C1	C4	C6	128.781	C1	C4	H14	115.627
C2	C9	C7	108.688	C2	C9	H17	126.161
C2	C10	C8	108.688	C2	C10	H18	126.161
C3	C1	C4	129.749	C3	C1	H11	115.126
C3	C5	C7	129.030	C3	C5	H15	115.564
C4	C1	H11	115.126	C4	C6	C8	129.030
C4	C6	H16	115.564	C5	C3	H13	115.592
C5	C7	C8	127.314	C5	C7	C9	126.276
C6	C4	H14	115.592	C6	C8	C7	127.314
C6	C8	C10	126.276	C7	C5	H15	115.406
C7	C8	C10	106.410	C7	C9	H17	125.150
C8	C6	H16	115.406	C8	C7	C9	106.410
C8	C10	H18	125.150	C9	C2	C10	109.803
C9	C2	H12	125.098	C10	C2	H12	125.098

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.071
2	C	-0.123
3	C	-0.107
4	C	-0.107
5	C	-0.129
6	C	-0.129
7	C	0.080
8	C	0.080
9	C	-0.135
10	C	-0.135
11	H	0.100
12	H	0.095
13	H	0.095
14	H	0.095
15	H	0.102
16	H	0.102
17	H	0.094
18	H	0.094

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	-1.015	1.015
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.611	0.000	0.000
y	0.000	-51.314	0.000
z	0.000	0.000	-52.061

Traceless
	x	y	z
x	-10.923	0.000	0.000
y	0.000	6.022	0.000
z	0.000	0.000	4.901

Polar
3z²-r²	9.803
x²-y²	-11.297
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	4.460	0.000	0.000
y	0.000	17.692	0.000
z	0.000	0.000	26.609

<r²> (average value of r²) Å²

<r²>	373.545
(<r²>)^1/2	19.327

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: BLYP/6-31G

States and conformations

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All results from a given calculation for C10H8 (Azulene)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)