CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-385.419516
Energy at 298.15K	-385.427616
HF Energy	-385.419516
Nuclear repulsion energy	454.621267

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	3119	10.78
2	A₁	3241	3092	6.64
3	A₁	3211	3065	21.56
4	A₁	3183	3037	6.72
5	A₁	3172	3027	0.23
6	A₁	1678	1601	60.22
7	A₁	1608	1534	8.58
8	A₁	1513	1444	35.65
9	A₁	1446	1380	71.77
10	A₁	1323	1262	0.00
11	A₁	1252	1195	0.20
12	A₁	1095	1045	6.79
13	A₁	979	934	1.50
14	A₁	913	871	2.10
15	A₁	835	796	4.98
16	A₁	692	660	0.76
17	A₁	411	392	1.27
18	A₂	1000	954	0.00
19	A₂	883	843	0.00
20	A₂	801	764	0.00
21	A₂	730	697	0.00
22	A₂	432	412	0.00
23	A₂	164	157	0.00
24	B₁	1013	967	0.01
25	B₁	982	937	6.08
26	B₁	945	902	0.08
27	B₁	789	753	101.41
28	B₁	747	713	4.41
29	B₁	614	586	1.71
30	B₁	575	549	6.67
31	B₁	320	305	7.71
32	B₁	171	163	1.36
33	B₂	3259	3110	10.38
34	B₂	3203	3057	28.20
35	B₂	3174	3029	13.96
36	B₂	1677	1601	3.49
37	B₂	1576	1504	9.30
38	B₂	1503	1434	6.47
39	B₂	1445	1379	1.30
40	B₂	1349	1287	0.24
41	B₂	1327	1266	4.31
42	B₂	1252	1195	7.52
43	B₂	1201	1146	0.35
44	B₂	1075	1026	0.01
45	B₂	1047	999	13.49
46	B₂	753	719	0.34
47	B₂	499	476	1.70
48	B₂	334	319	0.69

Unscaled Zero Point Vibrational Energy (zpe) 32327.1 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 30849.8 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 HSEh1PBE/6-31G**

A	B	C
0.09550	0.04199	0.02916

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.496
C2	0.000	2.700
C3	1.263	-1.905
C4	-1.263	-1.905
C5	1.590	-0.550
C6	-1.590	-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	-3.585
H12	0.000	3.784
H13	2.105	-2.593
H14	-2.105	-2.593
H15	2.655	-0.319
H16	-2.655	-0.319
H17	2.174	2.241
H18	-2.174	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		5.1957	1.3943	1.3943	2.5127	2.5127	3.1391	3.1391	4.5394	4.5394	1.0885	6.2801	2.1070	2.1070	3.4328	3.4328	5.2119	5.2119
C2	5.1957		4.7751	4.7751	3.6177	3.6177	2.2725	2.2725	1.4006	1.4006	6.2843	1.0844	5.6962	5.6962	4.0201	4.0201	2.2215	2.2215
C3	1.3943	4.7751		2.5260	1.3941	3.1582	2.5122	3.1750	3.8032	4.5010	2.1012	5.8279	1.0871	3.4373	2.1099	4.2264	4.2451	5.3854
C4	1.3943	4.7751	2.5260		3.1582	1.3941	3.1750	2.5122	4.5010	3.8032	2.1012	5.8279	3.4373	1.0871	4.2264	2.1099	5.3854	4.2451
C5	2.5127	3.6177	1.3941	3.1582		3.1792	1.3887	2.5831	2.4858	3.6705	3.4257	4.6164	2.1073	4.2218	1.0896	4.2504	2.8514	4.6852
C6	2.5127	3.6177	3.1582	1.3941	3.1792		2.5831	1.3887	3.6705	2.4858	3.4257	4.6164	4.2218	2.1073	4.2504	1.0896	4.6852	2.8514
C7	3.1391	2.2725	2.5122	3.1750	1.3887	2.5831		1.4922	1.4015	2.3211	4.2045	3.3159	3.4273	4.2459	2.0984	3.5108	2.2105	3.3724
C8	3.1391	2.2725	3.1750	2.5122	2.5831	1.3887	1.4922		2.3211	1.4015	4.2045	3.3159	4.2459	3.4273	3.5108	2.0984	3.3724	2.2105
C9	4.5394	1.4006	3.8032	4.5010	2.4858	3.6705	1.4015	2.3211		2.2941	5.5994	2.2092	4.5904	5.5434	2.6797	4.4000	1.0829	3.3385
C10	4.5394	1.4006	4.5010	3.8032	3.6705	2.4858	2.3211	1.4015	2.2941		5.5994	2.2092	5.5434	4.5904	4.4000	2.6797	3.3385	1.0829
H11	1.0885	6.2843	2.1012	2.1012	3.4257	3.4257	4.2045	4.2045	5.5994	5.5994		7.3687	2.3264	2.3264	4.2081	4.2081	6.2178	6.2178
H12	6.2801	1.0844	5.8279	5.8279	4.6164	4.6164	3.3159	3.3159	2.2092	2.2092	7.3687		6.7158	6.7158	4.8872	4.8872	2.6657	2.6657
H13	2.1070	5.6962	1.0871	3.4373	2.1073	4.2218	3.4273	4.2459	4.5904	5.5434	2.3264	6.7158		4.2094	2.3395	5.2746	4.8348	6.4556
H14	2.1070	5.6962	3.4373	1.0871	4.2218	2.1073	4.2459	3.4273	5.5434	4.5904	2.3264	6.7158	4.2094		5.2746	2.3395	6.4556	4.8348
H15	3.4328	4.0201	2.1099	4.2264	1.0896	4.2504	2.0984	3.5108	2.6797	4.4000	4.2081	4.8872	2.3395	5.2746		5.3090	2.6051	5.4650
H16	3.4328	4.0201	4.2264	2.1099	4.2504	1.0896	3.5108	2.0984	4.4000	2.6797	4.2081	4.8872	5.2746	2.3395	5.3090		5.4650	2.6051
H17	5.2119	2.2215	4.2451	5.3854	2.8514	4.6852	2.2105	3.3724	1.0829	3.3385	6.2178	2.6657	4.8348	6.4556	2.6051	5.4650		4.3472
H18	5.2119	2.2215	5.3854	4.2451	4.6852	2.8514	3.3724	2.2105	3.3385	1.0829	6.2178	2.6657	6.4556	4.8348	5.4650	2.6051	4.3472

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.614	C1	C3	H13	115.671
C1	C4	C6	128.614	C1	C4	H14	115.671
C2	C9	C7	108.390	C2	C9	H17	126.413
C2	C10	C8	108.390	C2	C10	H18	126.413
C3	C1	C4	129.870	C3	C1	H11	115.065
C3	C5	C7	129.049	C3	C5	H15	115.770
C4	C1	H11	115.065	C4	C6	C8	129.049
C4	C6	H16	115.770	C5	C3	H13	115.715
C5	C7	C8	127.402	C5	C7	C9	125.972
C6	C4	H14	115.715	C6	C8	C7	127.402
C6	C8	C10	125.972	C7	C5	H15	115.181
C7	C8	C10	106.626	C7	C9	H17	125.197
C8	C6	H16	115.181	C8	C7	C9	106.626
C8	C10	H18	125.197	C9	C2	C10	109.969
C9	C2	H12	125.015	C10	C2	H12	125.015

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.097
2	C	-0.136
3	C	-0.141
4	C	-0.141
5	C	-0.126
6	C	-0.126
7	C	0.056
8	C	0.056
9	C	-0.167
10	C	-0.167
11	H	0.129
12	H	0.120
13	H	0.125
14	H	0.125
15	H	0.130
16	H	0.130
17	H	0.115
18	H	0.115

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	-1.084	1.084
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.605	0.000	0.000
y	0.000	-49.779	0.000
z	0.000	0.000	-50.582

Traceless
	x	y	z
x	-12.424	0.000	0.000
y	0.000	6.814	0.000
z	0.000	0.000	5.610

Polar
3z²-r²	11.221
x²-y²	-12.825
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	4.995	0.000	0.000
y	0.000	17.281	0.000
z	0.000	0.000	25.979

<r²> (average value of r²) Å²

<r²>	364.249
(<r²>)^1/2	19.085

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)