CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-385.338524
Energy at 298.15K	-385.346325
HF Energy	-385.338524
Nuclear repulsion energy	451.269031

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3124	13.75
2	A₁	3149	3098	7.37
3	A₁	3118	3066	26.45
4	A₁	3088	3037	8.05
5	A₁	3079	3028	0.39
6	A₁	1613	1586	45.36
7	A₁	1553	1527	6.65
8	A₁	1462	1438	20.14
9	A₁	1397	1374	57.99
10	A₁	1282	1261	0.07
11	A₁	1218	1198	0.49
12	A₁	1063	1045	6.47
13	A₁	948	933	1.38
14	A₁	887	872	1.71
15	A₁	808	794	3.65
16	A₁	669	658	0.74
17	A₁	401	394	0.95
18	A₂	952	936	0.00
19	A₂	848	834	0.00
20	A₂	764	751	0.00
21	A₂	709	697	0.00
22	A₂	416	409	0.00
23	A₂	160	157	0.00
24	B₁	961	945	0.16
25	B₁	938	923	5.92
26	B₁	893	878	0.15
27	B₁	756	744	92.92
28	B₁	718	706	3.15
29	B₁	590	581	1.32
30	B₁	552	543	6.09
31	B₁	312	306	6.81
32	B₁	165	162	1.36
33	B₂	3168	3115	14.02
34	B₂	3109	3058	34.71
35	B₂	3079	3029	17.04
36	B₂	1618	1591	2.13
37	B₂	1528	1503	7.67
38	B₂	1459	1435	4.52
39	B₂	1406	1383	0.56
40	B₂	1334	1312	0.02
41	B₂	1294	1272	4.06
42	B₂	1232	1211	7.36
43	B₂	1172	1152	0.15
44	B₂	1052	1035	4.83
45	B₂	1038	1021	4.86
46	B₂	744	731	0.06
47	B₂	488	480	1.28
48	B₂	327	321	0.63

Unscaled Zero Point Vibrational Energy (zpe) 31344.6 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 30827.4 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 PBEPBEultrafine/6-31G*

A	B	C
0.09414	0.04136	0.02874

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.515
C2	0.000	2.721
C3	1.272	-1.919
C4	-1.272	-1.919
C5	1.601	-0.554
C6	-1.601	-0.554
C7	0.752	0.557
C8	-0.752	0.557
C9	1.155	1.910
C10	-1.155	1.910
H11	0.000	-3.613
H12	0.000	3.814
H13	2.121	-2.612
H14	-2.121	-2.612
H15	2.675	-0.322
H16	-2.675	-0.322
H17	2.190	2.257
H18	-2.190	2.257

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2360	1.4046	1.4046	2.5320	2.5320	3.1630	3.1630	4.5735	4.5735	1.0976	6.3293	2.1236	2.1236	3.4590	3.4590	5.2511	5.2511
C2	5.2360		4.8112	4.8112	3.6447	3.6447	2.2906	2.2906	1.4111	1.4111	6.3336	1.0933	5.7393	5.7393	4.0515	4.0515	2.2385	2.2385
C3	1.4046	4.8112		2.5437	1.4048	3.1808	2.5304	3.1981	3.8311	4.5335	2.1180	5.8727	1.0962	3.4632	2.1258	4.2576	4.2763	5.4248
C4	1.4046	4.8112	2.5437		3.1808	1.4048	3.1981	2.5304	4.5335	3.8311	2.1180	5.8727	3.4632	1.0962	4.2576	2.1258	5.4248	4.2763
C5	2.5320	3.6447	1.4048	3.1808		3.2016	1.3980	2.6016	2.5036	3.6964	3.4528	4.6517	2.1233	4.2535	1.0987	4.2819	2.8720	4.7193
C6	2.5320	3.6447	3.1808	1.4048	3.2016		2.6016	1.3980	3.6964	2.5036	3.4528	4.6517	4.2535	2.1233	4.2819	1.0987	4.7193	2.8720
C7	3.1630	2.2906	2.5304	3.1981	1.3980	2.6016		1.5037	1.4117	2.3380	4.2372	3.3426	3.4525	4.2777	2.1145	3.5377	2.2269	3.3978
C8	3.1630	2.2906	3.1981	2.5304	2.6016	1.3980	1.5037		2.3380	1.4117	4.2372	3.3426	4.2777	3.4525	3.5377	2.1145	3.3978	2.2269
C9	4.5735	1.4111	3.8311	4.5335	2.5036	3.6964	1.4117	2.3380		2.3098	5.6423	2.2269	4.6243	5.5842	2.7006	4.4328	1.0918	3.3629
C10	4.5735	1.4111	4.5335	3.8311	3.6964	2.5036	2.3380	1.4117	2.3098		5.6423	2.2269	5.5842	4.6243	4.4328	2.7006	3.3629	1.0918
H11	1.0976	6.3336	2.1180	2.1180	3.4528	3.4528	4.2372	4.2372	5.6423	5.6423		7.4269	2.3455	2.3455	4.2407	4.2407	6.2654	6.2654
H12	6.3293	1.0933	5.8727	5.8727	4.6517	4.6517	3.3426	3.3426	2.2269	2.2269	7.4269		6.7672	6.7672	4.9257	4.9257	2.6869	2.6869
H13	2.1236	5.7393	1.0962	3.4632	2.1233	4.2535	3.4525	4.2777	4.6243	5.5842	2.3455	6.7672		4.2427	2.3559	5.3148	4.8699	6.5038
H14	2.1236	5.7393	3.4632	1.0962	4.2535	2.1233	4.2777	3.4525	5.5842	4.6243	2.3455	6.7672	4.2427		5.3148	2.3559	6.5038	4.8699
H15	3.4590	4.0515	2.1258	4.2576	1.0987	4.2819	2.1145	3.5377	2.7006	4.4328	4.2407	4.9257	2.3559	5.3148		5.3497	2.6246	5.5064
H16	3.4590	4.0515	4.2576	2.1258	4.2819	1.0987	3.5377	2.1145	4.4328	2.7006	4.2407	4.9257	5.3148	2.3559	5.3497		5.5064	2.6246
H17	5.2511	2.2385	4.2763	5.4248	2.8720	4.7193	2.2269	3.3978	1.0918	3.3629	6.2654	2.6869	4.8699	6.5038	2.6246	5.5064		4.3800
H18	5.2511	2.2385	5.4248	4.2763	4.7193	2.8720	3.3978	2.2269	3.3629	1.0918	6.2654	2.6869	6.5038	4.8699	5.5064	2.6246	4.3800

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.649	C1	C3	H13	115.692
C1	C4	C6	128.649	C1	C4	H14	115.692
C2	C9	C7	108.478	C2	C9	H17	126.385
C2	C10	C8	108.478	C2	C10	H18	126.385
C3	C1	C4	129.786	C3	C1	H11	115.107
C3	C5	C7	129.065	C3	C5	H15	115.701
C4	C1	H11	115.107	C4	C6	C8	129.065
C4	C6	H16	115.701	C5	C3	H13	115.659
C5	C7	C8	127.394	C5	C7	C9	126.016
C6	C4	H14	115.659	C6	C8	C7	127.394
C6	C8	C10	126.016	C7	C5	H15	115.234
C7	C8	C10	106.590	C7	C9	H17	125.137
C8	C6	H16	115.234	C8	C7	C9	106.590
C8	C10	H18	125.137	C9	C2	C10	109.863
C9	C2	H12	125.069	C10	C2	H12	125.069

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.119
2	C	-0.155
3	C	-0.152
4	C	-0.152
5	C	-0.187
6	C	-0.187
7	C	0.116
8	C	0.116
9	C	-0.198
10	C	-0.198
11	H	0.145
12	H	0.137
13	H	0.141
14	H	0.141
15	H	0.146
16	H	0.146
17	H	0.131
18	H	0.131

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	-0.940	0.940
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.422	0.000	0.000
y	0.000	-50.195	0.000
z	0.000	0.000	-50.791

Traceless
	x	y	z
x	-11.929	0.000	0.000
y	0.000	6.411	0.000
z	0.000	0.000	5.518

Polar
3z²-r²	11.035
x²-y²	-12.227
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	4.961	0.000	0.000
y	0.000	17.667	0.000
z	0.000	0.000	26.508

<r²> (average value of r²) Å²

<r²>	369.278
(<r²>)^1/2	19.217

All results from a given calculation for C₁₀H₈ (Azulene)

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

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)