CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-383.176881
Energy at 298.15K	-383.185052
HF Energy	-383.176881
Nuclear repulsion energy	454.326913

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3449	3104	33.91
2	A₁	3417	3075	5.89
3	A₁	3395	3055	53.17
4	A₁	3363	3026	11.09
5	A₁	3349	3014	0.01
6	A₁	1789	1610	144.46
7	A₁	1716	1544	8.61
8	A₁	1618	1456	21.77
9	A₁	1569	1412	214.10
10	A₁	1405	1264	3.18
11	A₁	1361	1225	0.44
12	A₁	1176	1058	11.85
13	A₁	1026	923	3.45
14	A₁	997	897	3.99
15	A₁	908	817	13.03
16	A₁	722	650	1.53
17	A₁	445	400	2.52
18	A₂	1146	1031	0.00
19	A₂	1003	903	0.00
20	A₂	928	835	0.00
21	A₂	807	726	0.00
22	A₂	479	431	0.00
23	A₂	185	166	0.00
24	B₁	1171	1053	0.83
25	B₁	1121	1009	6.99
26	B₁	1081	973	0.11
27	B₁	899	809	205.03
28	B₁	840	756	10.09
29	B₁	683	614	4.64
30	B₁	647	582	19.08
31	B₁	360	324	20.15
32	B₁	191	172	2.68
33	B₂	3430	3087	21.10
34	B₂	3382	3043	65.32
35	B₂	3354	3018	9.81
36	B₂	1781	1602	14.19
37	B₂	1648	1483	19.43
38	B₂	1616	1454	18.63
39	B₂	1550	1395	1.06
40	B₂	1450	1304	1.17
41	B₂	1422	1280	9.10
42	B₂	1341	1207	5.69
43	B₂	1251	1126	0.21
44	B₂	1156	1040	1.79
45	B₂	940	846	11.09
46	B₂	586	528	0.25
47	B₂	367	331	0.71
48	B₂	110	99	25.41

Unscaled Zero Point Vibrational Energy (zpe) 34312.8 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 30878.1 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 HF/LANL2DZ

A	B	C
0.09540	0.04183	0.02908

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.500
C2	0.000	2.708
C3	1.266	-1.909
C4	-1.266	-1.909
C5	1.593	-0.552
C6	-1.593	-0.552
C7	0.745	0.553
C8	-0.745	0.553
C9	1.148	1.901
C10	-1.148	1.901
H11	0.000	-3.575
H12	0.000	3.778
H13	2.097	-2.590
H14	-2.097	-2.590
H15	2.644	-0.327
H16	-2.644	-0.327
H17	2.162	2.243
H18	-2.162	2.243

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2083	1.3974	1.3974	2.5160	2.5160	3.1430	3.1430	4.5482	4.5482	1.0751	6.2785	2.0988	2.0988	3.4227	3.4227	5.2123	5.2123
C2	5.2083		4.7879	4.7879	3.6286	3.6286	2.2801	2.2801	1.4037	1.4037	6.2834	1.0702	5.6979	5.6979	4.0258	4.0258	2.2112	2.2112
C3	1.3974	4.7879		2.5328	1.3956	3.1646	2.5171	3.1797	3.8118	4.5107	2.0927	5.8269	1.0738	3.4315	2.0981	4.2187	4.2475	5.3843
C4	1.3974	4.7879	2.5328		3.1646	1.3956	3.1797	2.5171	4.5107	3.8118	2.0927	5.8269	3.4315	1.0738	4.2187	2.0981	5.3843	4.2475
C5	2.5160	3.6286	1.3956	3.1646		3.1852	1.3930	2.5861	2.4930	3.6783	3.4168	4.6142	2.0990	4.2147	1.0757	4.2431	2.8524	4.6805
C6	2.5160	3.6286	3.1646	1.3956	3.1852		2.5861	1.3930	3.6783	2.4930	3.4168	4.6142	4.2147	2.0990	4.2431	1.0757	4.6805	2.8524
C7	3.1430	2.2801	2.5171	3.1797	1.3930	2.5861		1.4905	1.4064	2.3240	4.1952	3.3100	3.4215	4.2376	2.0935	3.5022	2.2047	3.3622
C8	3.1430	2.2801	3.1797	2.5171	2.5861	1.3930	1.4905		2.3240	1.4064	4.1952	3.3100	4.2376	3.4215	3.5022	2.0935	3.3622	2.2047
C9	4.5482	1.4037	3.8118	4.5107	2.4930	3.6783	1.4064	2.3240		2.2965	5.5951	2.2009	4.5897	5.5405	2.6838	4.3987	1.0696	3.3276
C10	4.5482	1.4037	4.5107	3.8118	3.6783	2.4930	2.3240	1.4064	2.2965		5.5951	2.2009	5.5405	4.5897	4.3987	2.6838	3.3276	1.0696
H11	1.0751	6.2834	2.0927	2.0927	3.4168	3.4168	4.1952	4.1952	5.5951	5.5951		7.3536	2.3169	2.3169	4.1884	4.1884	6.2066	6.2066
H12	6.2785	1.0702	5.8269	5.8269	4.6142	4.6142	3.3100	3.3100	2.2009	2.2009	7.3536		6.7046	6.7046	4.8836	4.8836	2.6516	2.6516
H13	2.0988	5.6979	1.0738	3.4315	2.0990	4.2147	3.4215	4.2376	4.5897	5.5405	2.3169	6.7046		4.1939	2.3279	5.2536	4.8331	6.4413
H14	2.0988	5.6979	3.4315	1.0738	4.2147	2.0990	4.2376	3.4215	5.5405	4.5897	2.3169	6.7046	4.1939		5.2536	2.3279	6.4413	4.8331
H15	3.4227	4.0258	2.0981	4.2187	1.0757	4.2431	2.0935	3.5022	2.6838	4.3987	4.1884	4.8836	2.3279	5.2536		5.2890	2.6150	5.4502
H16	3.4227	4.0258	4.2187	2.0981	4.2431	1.0757	3.5022	2.0935	4.3987	2.6838	4.1884	4.8836	5.2536	2.3279	5.2890		5.4502	2.6150
H17	5.2123	2.2112	4.2475	5.3843	2.8524	4.6805	2.2047	3.3622	1.0696	3.3276	6.2066	2.6516	4.8331	6.4413	2.6150	5.4502		4.3234
H18	5.2123	2.2112	5.3843	4.2475	4.6805	2.8524	3.3622	2.2047	3.3276	1.0696	6.2066	2.6516	6.4413	4.8331	5.4502	2.6150	4.3234

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.530	C1	C3	H13	115.653
C1	C4	C6	128.530	C1	C4	H14	115.653
C2	C9	C7	108.462	C2	C9	H17	126.236
C2	C10	C8	108.462	C2	C10	H18	126.236
C3	C1	C4	129.974	C3	C1	H11	115.013
C3	C5	C7	129.015	C3	C5	H15	115.594
C4	C1	H11	115.013	C4	C6	C8	129.015
C4	C6	H16	115.594	C5	C3	H13	115.817
C5	C7	C8	127.468	C5	C7	C9	125.881
C6	C4	H14	115.817	C6	C8	C7	127.468
C6	C8	C10	125.881	C7	C5	H15	115.391
C7	C8	C10	106.652	C7	C9	H17	125.302
C8	C6	H16	115.391	C8	C7	C9	106.652
C8	C10	H18	125.302	C9	C2	C10	109.773
C9	C2	H12	125.114	C10	C2	H12	125.114

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.117
2	C	-0.232
3	C	-0.244
4	C	-0.244
5	C	-0.292
6	C	-0.292
7	C	0.302
8	C	0.302
9	C	-0.440
10	C	-0.440
11	H	0.195
12	H	0.215
13	H	0.201
14	H	0.201
15	H	0.213
16	H	0.213
17	H	0.229
18	H	0.229

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	-1.816	1.816
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-67.244	0.000	0.000
y	0.000	-51.016	0.000
z	0.000	0.000	-52.916

Traceless
	x	y	z
x	-15.278	0.000	0.000
y	0.000	9.064	0.000
z	0.000	0.000	6.213

Polar
3z²-r²	12.427
x²-y²	-16.228
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	6.056	0.000	0.000
y	0.000	16.772	0.000
z	0.000	0.000	25.742

<r²> (average value of r²) Å²

<r²>	366.616
(<r²>)^1/2	19.147

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: HF/LANL2DZ

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: HF/LANL2DZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)