CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-385.443329
Energy at 298.15K	-385.451409
HF Energy	-385.443329
Nuclear repulsion energy	455.177956

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3115	15.61
2	A₁	3222	3088	7.79
3	A₁	3199	3066	27.42
4	A₁	3170	3039	8.35
5	A₁	3160	3029	0.04
6	A₁	1673	1603	64.26
7	A₁	1604	1537	8.63
8	A₁	1508	1445	32.74
9	A₁	1444	1384	84.21
10	A₁	1319	1264	0.30
11	A₁	1252	1200	0.29
12	A₁	1091	1046	8.51
13	A₁	975	935	2.37
14	A₁	916	878	2.22
15	A₁	838	804	5.77
16	A₁	691	662	0.78
17	A₁	411	394	1.34
18	A₂	990	949	0.00
19	A₂	876	839	0.00
20	A₂	789	756	0.00
21	A₂	723	693	0.00
22	A₂	431	413	0.00
23	A₂	162	155	0.00
24	B₁	1003	961	0.02
25	B₁	975	934	6.07
26	B₁	933	895	0.28
27	B₁	780	748	132.87
28	B₁	740	709	1.92
29	B₁	615	589	1.38
30	B₁	574	550	11.57
31	B₁	319	305	12.09
32	B₁	169	162	2.34
33	B₂	3240	3105	16.00
34	B₂	3189	3057	38.84
35	B₂	3163	3031	13.78
36	B₂	1673	1603	4.16
37	B₂	1566	1501	9.74
38	B₂	1501	1438	8.47
39	B₂	1440	1381	1.15
40	B₂	1346	1291	0.53
41	B₂	1330	1274	4.07
42	B₂	1247	1196	8.47
43	B₂	1196	1147	0.24
44	B₂	1072	1028	0.30
45	B₂	1034	991	13.96
46	B₂	749	718	0.36
47	B₂	499	479	1.95
48	B₂	335	321	0.79

Unscaled Zero Point Vibrational Energy (zpe) 32189.6 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 30853.7 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 PBE1PBE/6-311G*

A	B	C
0.09575	0.04209	0.02924

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.492
C2	0.000	2.697
C3	1.261	-1.903
C4	-1.261	-1.903
C5	1.587	-0.550
C6	-1.587	-0.550
C7	0.745	0.552
C8	-0.745	0.552
C9	1.145	1.894
C10	-1.145	1.894
H11	0.000	-3.581
H12	0.000	3.781
H13	2.102	-2.591
H14	-2.102	-2.591
H15	2.652	-0.320
H16	-2.652	-0.320
H17	2.172	2.239
H18	-2.172	2.239

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1891	1.3921	1.3921	2.5089	2.5089	3.1343	3.1343	4.5330	4.5330	1.0882	6.2733	2.1046	2.1046	3.4283	3.4283	5.2063	5.2063
C2	5.1891		4.7693	4.7693	3.6136	3.6136	2.2704	2.2704	1.3990	1.3990	6.2773	1.0842	5.6904	5.6904	4.0170	4.0170	2.2193	2.2193
C3	1.3921	4.7693		2.5222	1.3921	3.1536	2.5085	3.1704	3.7981	4.4949	2.0989	5.8220	1.0869	3.4331	2.1072	4.2213	4.2411	5.3797
C4	1.3921	4.7693	2.5222		3.1536	1.3921	3.1704	2.5085	4.4949	3.7981	2.0989	5.8220	3.4331	1.0869	4.2213	2.1072	5.3797	4.2411
C5	2.5089	3.6136	1.3921	3.1536		3.1748	1.3867	2.5796	2.4828	3.6657	3.4216	4.6123	2.1055	4.2169	1.0893	4.2459	2.8494	4.6806
C6	2.5089	3.6136	3.1536	1.3921	3.1748		2.5796	1.3867	3.6657	2.4828	3.4216	4.6123	4.2169	2.1055	4.2459	1.0893	4.6806	2.8494
C7	3.1343	2.2704	2.5085	3.1704	1.3867	2.5796		1.4903	1.3999	2.3182	4.1993	3.3137	3.4237	4.2412	2.0971	3.5076	2.2095	3.3696
C8	3.1343	2.2704	3.1704	2.5085	2.5796	1.3867	1.4903		2.3182	1.3999	4.1993	3.3137	4.2412	3.4237	3.5076	2.0971	3.3696	2.2095
C9	4.5330	1.3990	3.7981	4.4949	2.4828	3.6657	1.3999	2.3182		2.2909	5.5927	2.2078	4.5856	5.5372	2.6779	4.3958	1.0829	3.3351
C10	4.5330	1.3990	4.4949	3.7981	3.6657	2.4828	2.3182	1.3999	2.2909		5.5927	2.2078	5.5372	4.5856	4.3958	2.6779	3.3351	1.0829
H11	1.0882	6.2773	2.0989	2.0989	3.4216	3.4216	4.1993	4.1993	5.5927	5.5927		7.3615	2.3235	2.3235	4.2030	4.2030	6.2119	6.2119
H12	6.2733	1.0842	5.8220	5.8220	4.6123	4.6123	3.3137	3.3137	2.2078	2.2078	7.3615		6.7099	6.7099	4.8840	4.8840	2.6632	2.6632
H13	2.1046	5.6904	1.0869	3.4331	2.1055	4.2169	3.4237	4.2412	4.5856	5.5372	2.3235	6.7099		4.2046	2.3366	5.2691	4.8310	6.4498
H14	2.1046	5.6904	3.4331	1.0869	4.2169	2.1055	4.2412	3.4237	5.5372	4.5856	2.3235	6.7099	4.2046		5.2691	2.3366	6.4498	4.8310
H15	3.4283	4.0170	2.1072	4.2213	1.0893	4.2459	2.0971	3.5076	2.6779	4.3958	4.2030	4.8840	2.3366	5.2691		5.3046	2.6043	5.4609
H16	3.4283	4.0170	4.2213	2.1072	4.2459	1.0893	3.5076	2.0971	4.3958	2.6779	4.2030	4.8840	5.2691	2.3366	5.3046		5.4609	2.6043
H17	5.2063	2.2193	4.2411	5.3797	2.8494	4.6806	2.2095	3.3696	1.0829	3.3351	6.2119	2.6632	4.8310	6.4498	2.6043	5.4609		4.3433
H18	5.2063	2.2193	5.3797	4.2411	4.6806	2.8494	3.3696	2.2095	3.3351	1.0829	6.2119	2.6632	6.4498	4.8310	5.4609	2.6043	4.3433

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.614	C1	C3	H13	115.653
C1	C4	C6	128.614	C1	C4	H14	115.653
C2	C9	C7	108.422	C2	C9	H17	126.340
C2	C10	C8	108.422	C2	C10	H18	126.340
C3	C1	C4	129.888	C3	C1	H11	115.056
C3	C5	C7	129.041	C3	C5	H15	115.714
C4	C1	H11	115.056	C4	C6	C8	129.041
C4	C6	H16	115.714	C5	C3	H13	115.733
C5	C7	C8	127.401	C5	C7	C9	125.984
C6	C4	H14	115.733	C6	C8	C7	127.401
C6	C8	C10	125.984	C7	C5	H15	115.245
C7	C8	C10	106.615	C7	C9	H17	125.238
C8	C6	H16	115.245	C8	C7	C9	106.615
C8	C10	H18	125.238	C9	C2	C10	109.925
C9	C2	H12	125.038	C10	C2	H12	125.038

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.177
2	C	-0.201
3	C	-0.226
4	C	-0.226
5	C	-0.180
6	C	-0.180
7	C	0.013
8	C	0.013
9	C	-0.242
10	C	-0.242
11	H	0.212
12	H	0.200
13	H	0.209
14	H	0.209
15	H	0.211
16	H	0.211
17	H	0.198
18	H	0.198

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	-1.095	1.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.373	0.000	0.000
y	0.000	-50.003	0.000
z	0.000	0.000	-50.794

Traceless
	x	y	z
x	-13.974	0.000	0.000
y	0.000	7.581	0.000
z	0.000	0.000	6.393

Polar
3z²-r²	12.787
x²-y²	-14.370
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	6.311	0.000	0.000
y	0.000	17.745	0.000
z	0.000	0.000	26.686

<r²> (average value of r²) Å²

<r²>	363.897
(<r²>)^1/2	19.076

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: PBE1PBE/6-311G*

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: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)