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	-385.320036
Energy at 298.15K	-385.328319
HF Energy	-385.320036
Nuclear repulsion energy	453.504435

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	3294	3151	18.01
2	A₁	3263	3121	5.02
3	A₁	3221	3081	29.94
4	A₁	3188	3050	8.44
5	A₁	3178	3040	0.06
6	A₁	1692	1619	63.12
7	A₁	1621	1551	7.86
8	A₁	1522	1456	18.19
9	A₁	1464	1401	88.51
10	A₁	1335	1277	0.16
11	A₁	1282	1226	1.40
12	A₁	1111	1063	6.87
13	A₁	986	943	1.47
14	A₁	942	902	1.93
15	A₁	857	820	5.76
16	A₁	694	664	1.15
17	A₁	422	403	1.23
18	A₂	1033	988	0.00
19	A₂	909	870	0.00
20	A₂	829	793	0.00
21	A₂	739	707	0.00
22	A₂	439	420	0.00
23	A₂	168	161	0.00
24	B₁	1052	1006	0.04
25	B₁	1008	964	9.56
26	B₁	974	931	0.03
27	B₁	810	774	141.52
28	B₁	762	729	4.14
29	B₁	631	604	2.60
30	B₁	591	565	9.35
31	B₁	328	314	10.64
32	B₁	174	167	1.62
33	B₂	3279	3137	12.42
34	B₂	3210	3071	37.84
35	B₂	3180	3042	14.28
36	B₂	1687	1614	2.78
37	B₂	1584	1515	11.61
38	B₂	1529	1462	7.52
39	B₂	1467	1403	0.27
40	B₂	1380	1320	1.70
41	B₂	1358	1299	1.37
42	B₂	1283	1227	8.81
43	B₂	1224	1171	0.41
44	B₂	1093	1045	0.69
45	B₂	1076	1029	14.03
46	B₂	773	739	0.32
47	B₂	514	492	1.79
48	B₂	344	329	0.71

Unscaled Zero Point Vibrational Energy (zpe) 32747.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 31326.4 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 HSEh1PBE/6-31G

A	B	C
0.09506	0.04175	0.02901

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	-2.502
C2	0.000	2.710
C3	1.265	-1.910
C4	-1.265	-1.910
C5	1.594	-0.552
C6	-1.594	-0.552
C7	0.749	0.553
C8	-0.749	0.553
C9	1.150	1.902
C10	-1.150	1.902
H11	0.000	-3.591
H12	0.000	3.792
H13	2.107	-2.598
H14	-2.107	-2.598
H15	2.659	-0.324
H16	-2.659	-0.324
H17	2.175	2.247
H18	-2.175	2.247

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2121	1.3970	1.3970	2.5184	2.5184	3.1457	3.1457	4.5521	4.5521	1.0884	6.2945	2.1088	2.1088	3.4370	3.4370	5.2242	5.2242
C2	5.2121		4.7898	4.7898	3.6306	3.6306	2.2834	2.2834	1.4057	1.4057	6.3005	1.0824	5.7104	5.7104	4.0340	4.0340	2.2236	2.2236
C3	1.3970	4.7898		2.5304	1.3967	3.1648	2.5162	3.1817	3.8136	4.5128	2.1038	5.8407	1.0868	3.4413	2.1110	4.2322	4.2558	5.3962
C4	1.3970	4.7898	2.5304		3.1648	1.3967	3.1817	2.5162	4.5128	3.8136	2.1038	5.8407	3.4413	1.0868	4.2322	2.1110	5.3962	4.2558
C5	2.5184	3.6306	1.3967	3.1648		3.1872	1.3908	2.5905	2.4940	3.6814	3.4310	4.6276	2.1089	4.2280	1.0892	4.2584	2.8596	4.6949
C6	2.5184	3.6306	3.1648	1.3967	3.1872		2.5905	1.3908	3.6814	2.4940	3.4310	4.6276	4.2280	2.1089	4.2584	1.0892	4.6949	2.8596
C7	3.1457	2.2834	2.5162	3.1817	1.3908	2.5905		1.4985	1.4075	2.3300	4.2108	3.3249	3.4306	4.2524	2.1012	3.5190	2.2147	3.3799
C8	3.1457	2.2834	3.1817	2.5162	2.5905	1.3908	1.4985		2.3300	1.4075	4.2108	3.3249	4.2524	3.4306	3.5190	2.1012	3.3799	2.2147
C9	4.5521	1.4057	3.8136	4.5128	2.4940	3.6814	1.4075	2.3300		2.3007	5.6119	2.2127	4.6003	5.5548	2.6890	4.4118	1.0814	3.3433
C10	4.5521	1.4057	4.5128	3.8136	3.6814	2.4940	2.3300	1.4075	2.3007		5.6119	2.2127	5.5548	4.6003	4.4118	2.6890	3.3433	1.0814
H11	1.0884	6.3005	2.1038	2.1038	3.4310	3.4310	4.2108	4.2108	5.6119	5.6119		7.3829	2.3289	2.3289	4.2118	4.2118	6.2303	6.2303
H12	6.2945	1.0824	5.8407	5.8407	4.6276	4.6276	3.3249	3.3249	2.2127	2.2127	7.3829		6.7283	6.7283	4.9003	4.9003	2.6677	2.6677
H13	2.1088	5.7104	1.0868	3.4413	2.1089	4.2280	3.4306	4.2524	4.6003	5.5548	2.3289	6.7283		4.2132	2.3398	5.2799	4.8458	6.4661
H14	2.1088	5.7104	3.4413	1.0868	4.2280	2.1089	4.2524	3.4306	5.5548	4.6003	2.3289	6.7283	4.2132		5.2799	2.3398	6.4661	4.8458
H15	3.4370	4.0340	2.1110	4.2322	1.0892	4.2584	2.1012	3.5190	2.6890	4.4118	4.2118	4.9003	2.3398	5.2799		5.3174	2.6167	5.4753
H16	3.4370	4.0340	4.2322	2.1110	4.2584	1.0892	3.5190	2.1012	4.4118	2.6890	4.2118	4.9003	5.2799	2.3398	5.3174		5.4753	2.6167
H17	5.2242	2.2236	4.2558	5.3962	2.8596	4.6949	2.2147	3.3799	1.0814	3.3433	6.2303	2.6677	4.8458	6.4661	2.6167	5.4753		4.3501
H18	5.2242	2.2236	5.3962	4.2558	4.6949	2.8596	3.3799	2.2147	3.3433	1.0814	6.2303	2.6677	6.4661	4.8458	5.4753	2.6167	4.3501

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.693	C1	C3	H13	115.637
C1	C4	C6	128.693	C1	C4	H14	115.637
C2	C9	C7	108.521	C2	C9	H17	126.286
C2	C10	C8	108.521	C2	C10	H18	126.286
C3	C1	C4	129.814	C3	C1	H11	115.093
C3	C5	C7	129.019	C3	C5	H15	115.693
C4	C1	H11	115.093	C4	C6	C8	129.019
C4	C6	H16	115.693	C5	C3	H13	115.671
C5	C7	C8	127.381	C5	C7	C9	126.062
C6	C4	H14	115.671	C6	C8	C7	127.381
C6	C8	C10	126.062	C7	C5	H15	115.288
C7	C8	C10	106.557	C7	C9	H17	125.193
C8	C6	H16	115.288	C8	C7	C9	106.557
C8	C10	H18	125.193	C9	C2	C10	109.844
C9	C2	H12	125.078	C10	C2	H12	125.078

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.127
2	C	-0.193
3	C	-0.178
4	C	-0.178
5	C	-0.152
6	C	-0.152
7	C	0.018
8	C	0.018
9	C	-0.186
10	C	-0.186
11	H	0.165
12	H	0.165
13	H	0.161
14	H	0.161
15	H	0.169
16	H	0.169
17	H	0.163
18	H	0.163

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	-1.220	1.220
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.355	0.000	0.000
y	0.000	-49.872	0.000
z	0.000	0.000	-50.825

Traceless
	x	y	z
x	-13.006	0.000	0.000
y	0.000	7.218	0.000
z	0.000	0.000	5.788

Polar
3z²-r²	11.577
x²-y²	-13.483
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	4.452	0.000	0.000
y	0.000	17.034	0.000
z	0.000	0.000	25.708

<r²> (average value of r²) Å²

<r²>	366.151
(<r²>)^1/2	19.135

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)