CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-385.689964
Energy at 298.15K	-385.698008
HF Energy	-385.689964
Nuclear repulsion energy	453.982377

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3115	14.60
2	A₁	3229	3089	7.74
3	A₁	3199	3060	27.12
4	A₁	3170	3033	8.47
5	A₁	3161	3024	0.07
6	A₁	1666	1593	57.15
7	A₁	1603	1534	7.12
8	A₁	1510	1444	26.55
9	A₁	1444	1381	78.43
10	A₁	1319	1262	0.18
11	A₁	1255	1200	0.43
12	A₁	1094	1047	6.76
13	A₁	974	932	1.46
14	A₁	912	873	2.19
15	A₁	831	795	4.98
16	A₁	687	657	0.81
17	A₁	411	393	1.25
18	A₂	996	953	0.00
19	A₂	881	843	0.00
20	A₂	796	761	0.00
21	A₂	729	698	0.00
22	A₂	430	411	0.00
23	A₂	164	157	0.00
24	B₁	1007	964	0.08
25	B₁	979	937	6.50
26	B₁	937	896	0.10
27	B₁	786	752	105.91
28	B₁	745	712	3.48
29	B₁	611	584	1.71
30	B₁	573	548	6.68
31	B₁	320	306	7.73
32	B₁	170	163	1.40
33	B₂	3247	3106	13.88
34	B₂	3190	3052	36.07
35	B₂	3163	3026	14.68
36	B₂	1670	1597	3.07
37	B₂	1566	1498	8.98
38	B₂	1504	1439	6.75
39	B₂	1445	1383	0.59
40	B₂	1350	1292	0.53
41	B₂	1332	1275	3.56
42	B₂	1255	1201	7.29
43	B₂	1200	1148	0.36
44	B₂	1073	1027	0.07
45	B₂	1050	1005	13.12
46	B₂	752	720	0.31
47	B₂	498	476	1.65
48	B₂	334	320	0.71

Unscaled Zero Point Vibrational Energy (zpe) 32236.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 30840.6 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 B3PW91/6-31G*

A	B	C
0.09525	0.04186	0.02908

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.500
C2	0.000	2.704
C3	1.264	-1.908
C4	-1.264	-1.908
C5	1.592	-0.551
C6	-1.592	-0.551
C7	0.748	0.554
C8	-0.748	0.554
C9	1.148	1.899
C10	-1.148	1.899
H11	0.000	-3.590
H12	0.000	3.789
H13	2.107	-2.596
H14	-2.107	-2.596
H15	2.658	-0.322
H16	-2.658	-0.322
H17	2.176	2.246
H18	-2.176	2.246

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2040	1.3962	1.3962	2.5166	2.5166	3.1444	3.1444	4.5467	4.5467	1.0895	6.2895	2.1096	2.1096	3.4363	3.4363	5.2208	5.2208
C2	5.2040		4.7822	4.7822	3.6231	3.6231	2.2760	2.2760	1.4024	1.4024	6.2935	1.0855	5.7038	5.7038	4.0273	4.0273	2.2233	2.2233
C3	1.3962	4.7822		2.5290	1.3961	3.1622	2.5159	3.1798	3.8090	4.5075	2.1039	5.8361	1.0882	3.4414	2.1112	4.2309	4.2527	5.3934
C4	1.3962	4.7822	2.5290		3.1622	1.3961	3.1798	2.5159	4.5075	3.8090	2.1039	5.8361	3.4414	1.0882	4.2309	2.1112	5.3934	4.2527
C5	2.5166	3.6231	1.3961	3.1622		3.1833	1.3905	2.5871	2.4897	3.6757	3.4304	4.6229	2.1095	4.2269	1.0904	4.2556	2.8570	4.6918
C6	2.5166	3.6231	3.1622	1.3961	3.1833		2.5871	1.3905	3.6757	2.4897	3.4304	4.6229	4.2269	2.1095	4.2556	1.0904	4.6918	2.8570
C7	3.1444	2.2760	2.5159	3.1798	1.3905	2.5871		1.4951	1.4034	2.3246	4.2107	3.3205	3.4314	4.2516	2.1015	3.5162	2.2138	3.3773
C8	3.1444	2.2760	3.1798	2.5159	2.5871	1.3905	1.4951		2.3246	1.4034	4.2107	3.3205	4.2516	3.4314	3.5162	2.1015	3.3773	2.2138
C9	4.5467	1.4024	3.8090	4.5075	2.4897	3.6757	1.4034	2.3246		2.2969	5.6076	2.2118	4.5966	5.5506	2.6853	4.4068	1.0841	3.3420
C10	4.5467	1.4024	4.5075	3.8090	3.6757	2.4897	2.3246	1.4034	2.2969		5.6076	2.2118	5.5506	4.5966	4.4068	2.6853	3.3420	1.0841
H11	1.0895	6.2935	2.1039	2.1039	3.4304	3.4304	4.2107	4.2107	5.6076	5.6076		7.3790	2.3298	2.3298	4.2121	4.2121	6.2278	6.2278
H12	6.2895	1.0855	5.8361	5.8361	4.6229	4.6229	3.3205	3.3205	2.2118	2.2118	7.3790		6.7244	6.7244	4.8955	4.8955	2.6675	2.6675
H13	2.1096	5.7038	1.0882	3.4414	2.1095	4.2269	3.4314	4.2516	4.5966	5.5506	2.3298	6.7244		4.2149	2.3400	5.2801	4.8426	6.4645
H14	2.1096	5.7038	3.4414	1.0882	4.2269	2.1095	4.2516	3.4314	5.5506	4.5966	2.3298	6.7244	4.2149		5.2801	2.3400	6.4645	4.8426
H15	3.4363	4.0273	2.1112	4.2309	1.0904	4.2556	2.1015	3.5162	2.6853	4.4068	4.2121	4.8955	2.3400	5.2801		5.3155	2.6126	5.4730
H16	3.4363	4.0273	4.2309	2.1112	4.2556	1.0904	3.5162	2.1015	4.4068	2.6853	4.2121	4.8955	5.2801	2.3400	5.3155		5.4730	2.6126
H17	5.2208	2.2233	4.2527	5.3934	2.8570	4.6918	2.2138	3.3773	1.0841	3.3420	6.2278	2.6675	4.8426	6.4645	2.6126	5.4730		4.3511
H18	5.2208	2.2233	5.3934	4.2527	4.6918	2.8570	3.3773	2.2138	3.3420	1.0841	6.2278	2.6675	6.4645	4.8426	5.4730	2.6126	4.3511

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.641	C1	C3	H13	115.683
C1	C4	C6	128.641	C1	C4	H14	115.683
C2	C9	C7	108.424	C2	C9	H17	126.328
C2	C10	C8	108.424	C2	C10	H18	126.328
C3	C1	C4	129.824	C3	C1	H11	115.088
C3	C5	C7	129.072	C3	C5	H15	115.674
C4	C1	H11	115.088	C4	C6	C8	129.072
C4	C6	H16	115.674	C5	C3	H13	115.676
C5	C7	C8	127.376	C5	C7	C9	126.028
C6	C4	H14	115.676	C6	C8	C7	127.376
C6	C8	C10	126.028	C7	C5	H15	115.254
C7	C8	C10	106.597	C7	C9	H17	125.248
C8	C6	H16	115.254	C8	C7	C9	106.597
C8	C10	H18	125.248	C9	C2	C10	109.958
C9	C2	H12	125.021	C10	C2	H12	125.021

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.137
2	C	-0.178
3	C	-0.179
4	C	-0.179
5	C	-0.193
6	C	-0.193
7	C	0.096
8	C	0.096
9	C	-0.223
10	C	-0.223
11	H	0.168
12	H	0.161
13	H	0.164
14	H	0.164
15	H	0.171
16	H	0.171
17	H	0.156
18	H	0.156

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	-1.079	1.079
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.532	0.000	0.000
y	0.000	-49.613	0.000
z	0.000	0.000	-50.392

Traceless
	x	y	z
x	-12.529	0.000	0.000
y	0.000	6.849	0.000
z	0.000	0.000	5.680

Polar
3z²-r²	11.361
x²-y²	-12.918
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	4.916	0.000	0.000
y	0.000	17.238	0.000
z	0.000	0.000	25.963

<r²> (average value of r²) Å²

<r²>	365.125
(<r²>)^1/2	19.108

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B3PW91/6-31G*

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 C10H8 (Azulene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)