CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31+G**

	hartrees
Energy at 0K	-385.364616
Energy at 298.15K	-385.372425
HF Energy	-385.364616
Nuclear repulsion energy	450.894089

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3139	9.85
2	A₁	3148	3113	6.00
3	A₁	3117	3081	21.53
4	A₁	3089	3053	6.69
5	A₁	3078	3043	0.44
6	A₁	1602	1584	52.57
7	A₁	1538	1521	6.40
8	A₁	1448	1431	22.05
9	A₁	1384	1368	65.17
10	A₁	1270	1255	1.15
11	A₁	1209	1195	0.60
12	A₁	1055	1043	8.87
13	A₁	942	932	3.23
14	A₁	883	873	2.02
15	A₁	805	796	4.23
16	A₁	666	659	0.88
17	A₁	400	395	1.14
18	A₂	952	941	0.00
19	A₂	843	834	0.00
20	A₂	763	755	0.00
21	A₂	701	693	0.00
22	A₂	413	409	0.00
23	A₂	157	156	0.00
24	B₁	966	955	0.01
25	B₁	936	925	6.04
26	B₁	894	884	0.20
27	B₁	752	744	126.21
28	B₁	712	704	3.25
29	B₁	588	581	0.63
30	B₁	548	542	10.68
31	B₁	309	306	11.28
32	B₁	164	162	2.32
33	B₂	3166	3130	11.95
34	B₂	3108	3073	30.56
35	B₂	3079	3044	16.23
36	B₂	1604	1586	4.05
37	B₂	1516	1499	6.33
38	B₂	1443	1427	5.13
39	B₂	1392	1377	0.40
40	B₂	1326	1311	0.14
41	B₂	1282	1267	4.31
42	B₂	1221	1207	8.71
43	B₂	1162	1149	0.05
44	B₂	1045	1033	2.81
45	B₂	1031	1019	7.24
46	B₂	741	732	0.02
47	B₂	487	481	1.63
48	B₂	327	323	0.81

Unscaled Zero Point Vibrational Energy (zpe) 31218.2 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 30862.3 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/6-31+G**

A	B	C
0.09401	0.04128	0.02868

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

Geometric Data calculated at PBEPBEultrafine/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.518
C2	0.000	2.724
C3	1.273	-1.921
C4	-1.273	-1.921
C5	1.602	-0.554
C6	-1.602	-0.554
C7	0.752	0.557
C8	-0.752	0.557
C9	1.156	1.912
C10	-1.156	1.912
H11	0.000	-3.615
H12	0.000	3.816
H13	2.122	-2.614
H14	-2.122	-2.614
H15	2.676	-0.322
H16	-2.676	-0.322
H17	2.190	2.259
H18	-2.190	2.259

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2419	1.4060	1.4060	2.5344	2.5344	3.1656	3.1656	4.5783	4.5783	1.0970	6.3344	2.1242	2.1242	3.4611	3.4611	5.2555	5.2555
C2	5.2419		4.8166	4.8166	3.6487	3.6487	2.2935	2.2935	1.4125	1.4125	6.3389	1.0925	5.7443	5.7443	4.0544	4.0544	2.2392	2.2392
C3	1.4060	4.8166		2.5462	1.4062	3.1837	2.5327	3.2004	3.8352	4.5382	2.1188	5.8773	1.0957	3.4651	2.1269	4.2601	4.2801	5.4290
C4	1.4060	4.8166	2.5462		3.1837	1.4062	3.2004	2.5327	4.5382	3.8352	2.1188	5.8773	3.4651	1.0957	4.2601	2.1269	5.4290	4.2801
C5	2.5344	3.6487	1.4062	3.1837		3.2043	1.3994	2.6031	2.5063	3.6999	3.4547	4.6551	2.1244	4.2559	1.0982	4.2840	2.8744	4.7223
C6	2.5344	3.6487	3.1837	1.4062	3.2043		2.6031	1.3994	3.6999	2.5063	3.4547	4.6551	4.2559	2.1244	4.2840	1.0982	4.7223	2.8744
C7	3.1656	2.2935	2.5327	3.2004	1.3994	2.6031		1.5035	1.4139	2.3398	4.2393	3.3449	3.4546	4.2796	2.1153	3.5384	2.2287	3.3991
C8	3.1656	2.2935	3.2004	2.5327	2.6031	1.3994	1.5035		2.3398	1.4139	4.2393	3.3449	4.2796	3.4546	3.5384	2.1153	3.3991	2.2287
C9	4.5783	1.4125	3.8352	4.5382	2.5063	3.6999	1.4139	2.3398		2.3118	5.6466	2.2277	4.6281	5.5884	2.7022	4.4354	1.0913	3.3643
C10	4.5783	1.4125	4.5382	3.8352	3.6999	2.5063	2.3398	1.4139	2.3118		5.6466	2.2277	5.5884	4.6281	4.4354	2.7022	3.3643	1.0913
H11	1.0970	6.3389	2.1188	2.1188	3.4547	3.4547	4.2393	4.2393	5.6466	5.6466		7.4314	2.3462	2.3462	4.2427	4.2427	6.2694	6.2694
H12	6.3344	1.0925	5.8773	5.8773	4.6551	4.6551	3.3449	3.3449	2.2277	2.2277	7.4314		6.7716	6.7716	4.9283	4.9283	2.6875	2.6875
H13	2.1242	5.7443	1.0957	3.4651	2.1244	4.2559	3.4546	4.2796	4.6281	5.5884	2.3462	6.7716		4.2440	2.3577	5.3168	4.8739	6.5075
H14	2.1242	5.7443	3.4651	1.0957	4.2559	2.1244	4.2796	3.4546	5.5884	4.6281	2.3462	6.7716	4.2440		5.3168	2.3577	6.5075	4.8739
H15	3.4611	4.0544	2.1269	4.2601	1.0982	4.2840	2.1153	3.5384	2.7022	4.4354	4.2427	4.9283	2.3577	5.3168		5.3511	2.6268	5.5084
H16	3.4611	4.0544	4.2601	2.1269	4.2840	1.0982	3.5384	2.1153	4.4354	2.7022	4.2427	4.9283	5.3168	2.3577	5.3511		5.5084	2.6268
H17	5.2555	2.2392	4.2801	5.4290	2.8744	4.7223	2.2287	3.3991	1.0913	3.3643	6.2694	2.6875	4.8739	6.5075	2.6268	5.5084		4.3809
H18	5.2555	2.2392	5.4290	4.2801	4.7223	2.8744	3.3991	2.2287	3.3643	1.0913	6.2694	2.6875	6.5075	4.8739	5.5084	2.6268	4.3809

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.641	C1	C3	H13	115.676
C1	C4	C6	128.641	C1	C4	H14	115.676
C2	C9	C7	108.476	C2	C9	H17	126.360
C2	C10	C8	108.476	C2	C10	H18	126.360
C3	C1	C4	129.784	C3	C1	H11	115.108
C3	C5	C7	129.044	C3	C5	H15	115.724
C4	C1	H11	115.108	C4	C6	C8	129.044
C4	C6	H16	115.724	C5	C3	H13	115.683
C5	C7	C8	127.423	C5	C7	C9	125.969
C6	C4	H14	115.683	C6	C8	C7	127.423
C6	C8	C10	125.969	C7	C5	H15	115.232
C7	C8	C10	106.608	C7	C9	H17	125.164
C8	C6	H16	115.232	C8	C7	C9	106.608
C8	C10	H18	125.164	C9	C2	C10	109.831
C9	C2	H12	125.084	C10	C2	H12	125.084

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.046
2	C	-0.187
3	C	-0.242
4	C	-0.242
5	C	0.046
6	C	0.046
7	C	-0.148
8	C	-0.148
9	C	-0.107
10	C	-0.107
11	H	0.144
12	H	0.142
13	H	0.143
14	H	0.143
15	H	0.145
16	H	0.145
17	H	0.137
18	H	0.137

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	-0.981	0.981
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.904	0.000	0.000
y	0.000	-51.546	0.000
z	0.000	0.000	-52.361

Traceless
	x	y	z
x	-12.950	0.000	0.000
y	0.000	7.087	0.000
z	0.000	0.000	5.863

Polar
3z²-r²	11.727
x²-y²	-13.358
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	9.365	0.000	0.000
y	0.000	19.615	0.000
z	0.000	0.000	29.318

<r²> (average value of r²) Å²

<r²>	370.987
(<r²>)^1/2	19.261

All results from a given calculation for C₁₀H₈ (Azulene)

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

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/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)