CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-385.463586
Energy at 298.15K	-385.471456
HF Energy	-385.463586
Nuclear repulsion energy	452.894794

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3136	9.38
2	A₁	3130	3108	6.43
3	A₁	3100	3079	19.72
4	A₁	3071	3050	6.46
5	A₁	3061	3040	0.29
6	A₁	1593	1582	48.68
7	A₁	1534	1523	7.93
8	A₁	1443	1433	18.79
9	A₁	1378	1369	64.68
10	A₁	1269	1260	1.01
11	A₁	1205	1196	0.38
12	A₁	1052	1045	7.27
13	A₁	941	934	2.59
14	A₁	888	882	1.92
15	A₁	808	803	4.29
16	A₁	666	662	0.89
17	A₁	399	396	1.12
18	A₂	954	947	0.00
19	A₂	845	839	0.00
20	A₂	765	760	0.00
21	A₂	708	703	0.00
22	A₂	415	412	0.00
23	A₂	157	156	0.00
24	B₁	969	962	0.09
25	B₁	938	932	5.38
26	B₁	897	891	0.08
27	B₁	756	751	102.86
28	B₁	715	710	2.89
29	B₁	593	589	0.80
30	B₁	552	548	9.05
31	B₁	309	307	9.08
32	B₁	163	162	1.80
33	B₂	3149	3127	11.89
34	B₂	3092	3071	28.64
35	B₂	3062	3041	14.65
36	B₂	1599	1588	2.83
37	B₂	1506	1495	7.55
38	B₂	1443	1433	5.74
39	B₂	1389	1380	0.66
40	B₂	1319	1309	0.00
41	B₂	1279	1270	4.02
42	B₂	1216	1207	8.11
43	B₂	1159	1151	0.07
44	B₂	1039	1032	1.39
45	B₂	1025	1018	8.73
46	B₂	741	736	0.03
47	B₂	487	484	1.37
48	B₂	325	323	0.73

Unscaled Zero Point Vibrational Energy (zpe) 31129.3 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 30914.5 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 PBEPBE/cc-pVTZ

A	B	C
0.09481	0.04167	0.02895

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.505
C2	0.000	2.711
C3	1.267	-1.912
C4	-1.267	-1.912
C5	1.595	-0.552
C6	-1.595	-0.552
C7	0.750	0.554
C8	-0.750	0.554
C9	1.151	1.903
C10	-1.151	1.903
H11	0.000	-3.599
H12	0.000	3.800
H13	2.112	-2.604
H14	-2.112	-2.604
H15	2.666	-0.321
H16	-2.666	-0.321
H17	2.182	2.249
H18	-2.182	2.249

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2167	1.3989	1.3989	2.5221	2.5221	3.1498	3.1498	4.5561	4.5561	1.0937	6.3057	2.1147	2.1147	3.4465	3.4465	5.2312	5.2312
C2	5.2167		4.7941	4.7941	3.6325	3.6325	2.2838	2.2838	1.4065	1.4065	6.3104	1.0890	5.7197	5.7197	4.0373	4.0373	2.2306	2.2306
C3	1.3989	4.7941		2.5339	1.3994	3.1692	2.5200	3.1857	3.8171	4.5170	2.1095	5.8515	1.0923	3.4494	2.1188	4.2425	4.2608	5.4049
C4	1.3989	4.7941	2.5339		3.1692	1.3994	3.1857	2.5200	4.5170	3.8171	2.1095	5.8515	3.4494	1.0923	4.2425	2.1188	5.4049	4.2608
C5	2.5221	3.6325	1.3994	3.1692		3.1909	1.3925	2.5927	2.4950	3.6837	3.4394	4.6356	2.1160	4.2377	1.0949	4.2674	2.8618	4.7028
C6	2.5221	3.6325	3.1692	1.3994	3.1909		2.5927	1.3925	3.6837	2.4950	3.4394	4.6356	4.2377	2.1160	4.2674	1.0949	4.7028	2.8618
C7	3.1498	2.2838	2.5200	3.1857	1.3925	2.5927		1.4990	1.4075	2.3306	4.2201	3.3317	3.4395	4.2618	2.1064	3.5254	2.2193	3.3864
C8	3.1498	2.2838	3.1857	2.5200	2.5927	1.3925	1.4990		2.3306	1.4075	4.2201	3.3317	4.2618	3.4395	3.5254	2.1064	3.3864	2.2193
C9	4.5561	1.4065	3.8171	4.5170	2.4950	3.6837	1.4075	2.3306		2.3019	5.6211	2.2192	4.6083	5.5644	2.6907	4.4172	1.0877	3.3510
C10	4.5561	1.4065	4.5170	3.8171	3.6837	2.4950	2.3306	1.4075	2.3019		5.6211	2.2192	5.5644	4.6083	4.4172	2.6907	3.3510	1.0877
H11	1.0937	6.3104	2.1095	2.1095	3.4394	3.4394	4.2201	4.2201	5.6211	5.6211		7.3994	2.3350	2.3350	4.2252	4.2252	6.2418	6.2418
H12	6.3057	1.0890	5.8515	5.8515	4.6356	4.6356	3.3317	3.3317	2.2192	2.2192	7.3994		6.7437	6.7437	4.9081	4.9081	2.6774	2.6774
H13	2.1147	5.7197	1.0923	3.4494	2.1160	4.2377	3.4395	4.2618	4.6083	5.5644	2.3350	6.7437		4.2248	2.3492	5.2955	4.8534	6.4803
H14	2.1147	5.7197	3.4494	1.0923	4.2377	2.1160	4.2618	3.4395	5.5644	4.6083	2.3350	6.7437	4.2248		5.2955	2.3492	6.4803	4.8534
H15	3.4465	4.0373	2.1188	4.2425	1.0949	4.2674	2.1064	3.5254	2.6907	4.4172	4.2252	4.9081	2.3492	5.2955		5.3313	2.6149	5.4868
H16	3.4465	4.0373	4.2425	2.1188	4.2674	1.0949	3.5254	2.1064	4.4172	2.6907	4.2252	4.9081	5.2955	2.3492	5.3313		5.4868	2.6149
H17	5.2312	2.2306	4.2608	5.4049	2.8618	4.7028	2.2193	3.3864	1.0877	3.3510	6.2418	2.6774	4.8534	6.4803	2.6149	5.4868		4.3643
H18	5.2312	2.2306	5.4049	4.2608	4.7028	2.8618	3.3864	2.2193	3.3510	1.0877	6.2418	2.6774	6.4803	4.8534	5.4868	2.6149	4.3643

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.659	C1	C3	H13	115.633
C1	C4	C6	128.659	C1	C4	H14	115.633
C2	C9	C7	108.508	C2	C9	H17	126.370
C2	C10	C8	108.508	C2	C10	H18	126.370
C3	C1	C4	129.834	C3	C1	H11	115.083
C3	C5	C7	129.014	C3	C5	H15	115.768
C4	C1	H11	115.083	C4	C6	C8	129.014
C4	C6	H16	115.768	C5	C3	H13	115.708
C5	C7	C8	127.410	C5	C7	C9	126.017
C6	C4	H14	115.708	C6	C8	C7	127.410
C6	C8	C10	126.017	C7	C5	H15	115.218
C7	C8	C10	106.574	C7	C9	H17	125.121
C8	C6	H16	115.218	C8	C7	C9	106.574
C8	C10	H18	125.121	C9	C2	C10	109.836
C9	C2	H12	125.082	C10	C2	H12	125.082

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.076
2	C	-0.087
3	C	-0.110
4	C	-0.110
5	C	-0.094
6	C	-0.094
7	C	0.103
8	C	0.103
9	C	-0.193
10	C	-0.193
11	H	0.100
12	H	0.098
13	H	0.095
14	H	0.095
15	H	0.095
16	H	0.095
17	H	0.087
18	H	0.087

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	-0.891	0.891
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.614	0.000	0.000
y	0.000	-51.458	0.000
z	0.000	0.000	-52.101

Traceless
	x	y	z
x	-11.835	0.000	0.000
y	0.000	6.399	0.000
z	0.000	0.000	5.435

Polar
3z²-r²	10.871
x²-y²	-12.156
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	7.751	0.000	0.000
y	0.000	19.067	0.000
z	0.000	0.000	28.337

<r²> (average value of r²) Å²

<r²>	367.638
(<r²>)^1/2	19.174

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: PBEPBE/cc-pVTZ

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: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)