CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-385.758517
Energy at 298.15K	-385.766630
HF Energy	-385.758517
Nuclear repulsion energy	454.742319

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	A₁	3274	3115	10.63
2	A₁	3246	3088	7.20
3	A₁	3217	3061	21.60
4	A₁	3188	3034	7.29
5	A₁	3179	3025	0.06
6	A₁	1679	1597	60.88
7	A₁	1610	1532	8.11
8	A₁	1516	1442	34.10
9	A₁	1449	1379	77.17
10	A₁	1324	1260	0.04
11	A₁	1255	1195	0.25
12	A₁	1097	1044	6.92
13	A₁	980	932	1.58
14	A₁	915	871	2.19
15	A₁	836	795	5.18
16	A₁	692	658	0.77
17	A₁	412	392	1.33
18	A₂	1003	955	0.00
19	A₂	886	843	0.00
20	A₂	803	764	0.00
21	A₂	731	695	0.00
22	A₂	432	411	0.00
23	A₂	164	156	0.00
24	B₁	1017	968	0.01
25	B₁	985	937	6.18
26	B₁	948	902	0.07
27	B₁	791	753	103.63
28	B₁	749	713	4.15
29	B₁	615	585	1.77
30	B₁	576	548	6.83
31	B₁	320	305	7.94
32	B₁	171	162	1.37
33	B₂	3265	3107	10.61
34	B₂	3209	3053	29.30
35	B₂	3181	3027	13.13
36	B₂	1679	1597	3.54
37	B₂	1576	1499	9.19
38	B₂	1506	1433	6.87
39	B₂	1447	1377	1.12
40	B₂	1349	1284	0.45
41	B₂	1331	1266	3.99
42	B₂	1254	1193	7.32
43	B₂	1202	1143	0.38
44	B₂	1077	1025	0.11
45	B₂	1044	993	13.87
46	B₂	752	715	0.41
47	B₂	499	475	1.79
48	B₂	335	319	0.72

Unscaled Zero Point Vibrational Energy (zpe) 32382.2 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 30811.7 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 mPW1PW91/6-31G**

A	B	C
0.09555	0.04200	0.02918

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.496
C2	0.000	2.699
C3	1.263	-1.905
C4	-1.263	-1.905
C5	1.589	-0.550
C6	-1.589	-0.550
C7	0.746	0.553
C8	-0.746	0.553
C9	1.147	1.896
C10	-1.147	1.896
H11	0.000	-3.583
H12	0.000	3.782
H13	2.103	-2.592
H14	-2.103	-2.592
H15	2.653	-0.321
H16	-2.653	-0.321
H17	2.172	2.241
H18	-2.172	2.241

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1947	1.3939	1.3939	2.5121	2.5121	3.1387	3.1387	4.5388	4.5388	1.0873	6.2778	2.1056	2.1056	3.4307	3.4307	5.2110	5.2110
C2	5.1947		4.7741	4.7741	3.6171	3.6171	2.2720	2.2720	1.4002	1.4002	6.2820	1.0832	5.6941	5.6941	4.0196	4.0196	2.2197	2.2197
C3	1.3939	4.7741		2.5253	1.3937	3.1574	2.5118	3.1745	3.8027	4.5003	2.0999	5.8257	1.0859	3.4355	2.1080	4.2242	4.2448	5.3840
C4	1.3939	4.7741	2.5253		3.1574	1.3937	3.1745	2.5118	4.5003	3.8027	2.0999	5.8257	3.4355	1.0859	4.2242	2.1080	5.3840	4.2448
C5	2.5121	3.6171	1.3937	3.1574		3.1787	1.3886	2.5829	2.4857	3.6701	3.4240	4.6147	2.1059	4.2198	1.0883	4.2486	2.8515	4.6839
C6	2.5121	3.6171	3.1574	1.3937	3.1787		2.5829	1.3886	3.6701	2.4857	3.4240	4.6147	4.2198	2.1059	4.2486	1.0883	4.6839	2.8515
C7	3.1387	2.2720	2.5118	3.1745	1.3886	2.5829		1.4923	1.4013	2.3209	4.2028	3.3142	3.4258	4.2442	2.0976	3.5097	2.2097	3.3712
C8	3.1387	2.2720	3.1745	2.5118	2.5829	1.3886	1.4923		2.3209	1.4013	4.2028	3.3142	4.2442	3.4258	3.5097	2.0976	3.3712	2.2097
C9	4.5388	1.4002	3.8027	4.5003	2.4857	3.6701	1.4013	2.3209		2.2938	5.5975	2.2076	4.5890	5.5415	2.6798	4.3991	1.0817	3.3367
C10	4.5388	1.4002	4.5003	3.8027	3.6701	2.4857	2.3209	1.4013	2.2938		5.5975	2.2076	5.5415	4.5890	4.3991	2.6798	3.3367	1.0817
H11	1.0873	6.2820	2.0999	2.0999	3.4240	3.4240	4.2028	4.2028	5.5975	5.5975		7.3651	2.3250	2.3250	4.2050	4.2050	6.2160	6.2160
H12	6.2778	1.0832	5.8257	5.8257	4.6147	4.6147	3.3142	3.3142	2.2076	2.2076	7.3651		6.7126	6.7126	4.8859	4.8859	2.6631	2.6631
H13	2.1056	5.6941	1.0859	3.4355	2.1059	4.2198	3.4258	4.2442	4.5890	5.5415	2.3250	6.7126		4.2068	2.3373	5.2711	4.8341	6.4530
H14	2.1056	5.6941	3.4355	1.0859	4.2198	2.1059	4.2442	3.4258	5.5415	4.5890	2.3250	6.7126	4.2068		5.2711	2.3373	6.4530	4.8341
H15	3.4307	4.0196	2.1080	4.2242	1.0883	4.2486	2.0976	3.5097	2.6798	4.3991	4.2050	4.8859	2.3373	5.2711		5.3062	2.6066	5.4629
H16	3.4307	4.0196	4.2242	2.1080	4.2486	1.0883	3.5097	2.0976	4.3991	2.6798	4.2050	4.8859	5.2711	2.3373	5.3062		5.4629	2.6066
H17	5.2110	2.2197	4.2448	5.3840	2.8515	4.6839	2.2097	3.3712	1.0817	3.3367	6.2160	2.6631	4.8341	6.4530	2.6066	5.4629		4.3439
H18	5.2110	2.2197	5.3840	4.2448	4.6839	2.8515	3.3712	2.2097	3.3367	1.0817	6.2160	2.6631	6.4530	4.8341	5.4629	2.6066	4.3439

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.623	C1	C3	H13	115.667
C1	C4	C6	128.623	C1	C4	H14	115.667
C2	C9	C7	108.387	C2	C9	H17	126.376
C2	C10	C8	108.387	C2	C10	H18	126.376
C3	C1	C4	129.866	C3	C1	H11	115.067
C3	C5	C7	129.055	C3	C5	H15	115.734
C4	C1	H11	115.067	C4	C6	C8	129.055
C4	C6	H16	115.734	C5	C3	H13	115.710
C5	C7	C8	127.389	C5	C7	C9	125.993
C6	C4	H14	115.710	C6	C8	C7	127.389
C6	C8	C10	125.993	C7	C5	H15	115.211
C7	C8	C10	106.617	C7	C9	H17	125.237
C8	C6	H16	115.211	C8	C7	C9	106.617
C8	C10	H18	125.237	C9	C2	C10	109.992
C9	C2	H12	125.004	C10	C2	H12	125.004

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.101
2	C	-0.140
3	C	-0.145
4	C	-0.145
5	C	-0.129
6	C	-0.129
7	C	0.054
8	C	0.054
9	C	-0.171
10	C	-0.171
11	H	0.133
12	H	0.124
13	H	0.129
14	H	0.129
15	H	0.134
16	H	0.134
17	H	0.119
18	H	0.119

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	-1.107	1.107
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.534	0.000	0.000
y	0.000	-49.578	0.000
z	0.000	0.000	-50.420

Traceless
	x	y	z
x	-12.535	0.000	0.000
y	0.000	6.899	0.000
z	0.000	0.000	5.636

Polar
3z²-r²	11.273
x²-y²	-12.956
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	4.997	0.000	0.000
y	0.000	17.226	0.000
z	0.000	0.000	25.927

<r²> (average value of r²) Å²

<r²>	364.004
(<r²>)^1/2	19.079

All results from a given calculation for C₁₀H₈ (Azulene)

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 C10H8 (Azulene)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)