CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-383.213763
Energy at 298.15K	-383.221643
HF Energy	-383.213763
Nuclear repulsion energy	450.360284

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3166	10.33
2	A₁	3166	3137	3.47
3	A₁	3114	3085	17.91
4	A₁	3081	3053	6.19
5	A₁	3072	3044	0.04
6	A₁	1588	1573	42.02
7	A₁	1544	1530	8.91
8	A₁	1449	1436	3.09
9	A₁	1388	1375	74.11
10	A₁	1272	1260	0.38
11	A₁	1235	1223	4.06
12	A₁	1063	1053	5.48
13	A₁	940	932	1.69
14	A₁	911	903	1.19
15	A₁	824	817	5.15
16	A₁	658	652	1.51
17	A₁	407	403	1.01
18	A₂	960	951	0.00
19	A₂	846	839	0.00
20	A₂	772	765	0.00
21	A₂	684	678	0.00
22	A₂	416	412	0.00
23	A₂	153	152	0.00
24	B₁	981	972	0.02
25	B₁	939	931	10.08
26	B₁	910	901	0.17
27	B₁	760	753	138.51
28	B₁	716	709	4.73
29	B₁	604	599	2.78
30	B₁	560	555	10.71
31	B₁	301	298	12.80
32	B₁	162	161	2.45
33	B₂	3181	3152	6.62
34	B₂	3104	3076	23.45
35	B₂	3074	3046	10.28
36	B₂	1599	1584	0.64
37	B₂	1491	1477	9.66
38	B₂	1477	1464	9.14
39	B₂	1404	1391	0.04
40	B₂	1343	1330	2.31
41	B₂	1323	1311	0.17
42	B₂	1238	1227	6.81
43	B₂	1175	1164	0.26
44	B₂	1052	1043	4.97
45	B₂	1041	1032	6.84
46	B₂	750	744	0.11
47	B₂	499	494	1.60
48	B₂	330	327	0.78

Unscaled Zero Point Vibrational Energy (zpe) 31375.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 31090.4 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 PBEPBE/3-21G

A	B	C
0.09350	0.04127	0.02863

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.515
C2	0.000	2.728
C3	1.273	-1.921
C4	-1.273	-1.921
C5	1.608	-0.556
C6	-1.608	-0.556
C7	0.759	0.553
C8	-0.759	0.553
C9	1.160	1.913
C10	-1.160	1.913
H11	0.000	-3.612
H12	0.000	3.818
H13	2.120	-2.616
H14	-2.120	-2.616
H15	2.682	-0.327
H16	-2.682	-0.327
H17	2.192	2.262
H18	-2.192	2.262

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2428	1.4050	1.4050	2.5342	2.5342	3.1601	3.1601	4.5776	4.5776	1.0973	6.3323	2.1223	2.1223	3.4611	3.4611	5.2555	5.2555
C2	5.2428		4.8200	4.8200	3.6562	3.6562	2.3036	2.3036	1.4178	1.4178	6.3401	1.0894	5.7493	5.7493	4.0647	4.0647	2.2406	2.2406
C3	1.4050	4.8200		2.5465	1.4053	3.1879	2.5267	3.2012	3.8357	4.5412	2.1170	5.8778	1.0956	3.4636	2.1272	4.2640	4.2824	5.4314
C4	1.4050	4.8200	2.5465		3.1879	1.4053	3.2012	2.5267	4.5412	3.8357	2.1170	5.8778	3.4636	1.0956	4.2640	2.1272	5.4314	4.2824
C5	2.5342	3.6562	1.4053	3.1879		3.2152	1.3965	2.6131	2.5093	3.7092	3.4533	4.6594	2.1231	4.2590	1.0982	4.2953	2.8776	4.7301
C6	2.5342	3.6562	3.1879	1.4053	3.2152		2.6131	1.3965	3.7092	2.5093	3.4533	4.6594	4.2590	2.1231	4.2953	1.0982	4.7301	2.8776
C7	3.1601	2.3036	2.5267	3.2012	1.3965	2.6131		1.5172	1.4185	2.3522	4.2335	3.3515	3.4491	4.2812	2.1146	3.5508	2.2303	3.4094
C8	3.1601	2.3036	3.2012	2.5267	2.6131	1.3965	1.5172		2.3522	1.4185	4.2335	3.3515	4.2812	3.4491	3.5508	2.1146	3.4094	2.2303
C9	4.5776	1.4178	3.8357	4.5412	2.5093	3.7092	1.4185	2.3522		2.3207	5.6459	2.2299	4.6300	5.5925	2.7076	4.4472	1.0886	3.3700
C10	4.5776	1.4178	4.5412	3.8357	3.7092	2.5093	2.3522	1.4185	2.3207		5.6459	2.2299	5.5925	4.6300	4.4472	2.7076	3.3700	1.0886
H11	1.0973	6.3401	2.1170	2.1170	3.4533	3.4533	4.2335	4.2335	5.6459	5.6459		7.4295	2.3421	2.3421	4.2409	4.2409	6.2695	6.2695
H12	6.3323	1.0894	5.8778	5.8778	4.6594	4.6594	3.3515	3.3515	2.2299	2.2299	7.4295		6.7739	6.7739	4.9360	4.9360	2.6875	2.6875
H13	2.1223	5.7493	1.0956	3.4636	2.1231	4.2590	3.4491	4.2812	4.6300	5.5925	2.3421	6.7739		4.2397	2.3575	5.3194	4.8787	6.5104
H14	2.1223	5.7493	3.4636	1.0956	4.2590	2.1231	4.2812	3.4491	5.5925	4.6300	2.3421	6.7739	4.2397		5.3194	2.3575	6.5104	4.8787
H15	3.4611	4.0647	2.1272	4.2640	1.0982	4.2953	2.1146	3.5508	2.7076	4.4472	4.2409	4.9360	2.3575	5.3194		5.3632	2.6345	5.5180
H16	3.4611	4.0647	4.2640	2.1272	4.2953	1.0982	3.5508	2.1146	4.4472	2.7076	4.2409	4.9360	5.3194	2.3575	5.3632		5.5180	2.6345
H17	5.2555	2.2406	4.2824	5.4314	2.8776	4.7301	2.2303	3.4094	1.0886	3.3700	6.2695	2.6875	4.8787	6.5104	2.6345	5.5180		4.3832
H18	5.2555	2.2406	5.4314	4.2824	4.7301	2.8776	3.4094	2.2303	3.3700	1.0886	6.2695	2.6875	6.5104	4.8787	5.5180	2.6345	4.3832

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.774	C1	C3	H13	115.587
C1	C4	C6	128.774	C1	C4	H14	115.587
C2	C9	C7	108.620	C2	C9	H17	126.245
C2	C10	C8	108.620	C2	C10	H18	126.245
C3	C1	C4	129.980	C3	C1	H11	115.010
C3	C5	C7	128.792	C3	C5	H15	115.811
C4	C1	H11	115.010	C4	C6	C8	128.792
C4	C6	H16	115.811	C5	C3	H13	115.639
C5	C7	C8	127.444	C5	C7	C9	126.102
C6	C4	H14	115.639	C6	C8	C7	127.444
C6	C8	C10	126.102	C7	C5	H15	115.397
C7	C8	C10	106.455	C7	C9	H17	125.135
C8	C6	H16	115.397	C8	C7	C9	106.455
C8	C10	H18	125.135	C9	C2	C10	109.851
C9	C2	H12	125.074	C10	C2	H12	125.074

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.184
2	C	-0.202
3	C	-0.205
4	C	-0.205
5	C	-0.216
6	C	-0.216
7	C	0.018
8	C	0.018
9	C	-0.200
10	C	-0.200
11	H	0.208
12	H	0.191
13	H	0.204
14	H	0.204
15	H	0.207
16	H	0.207
17	H	0.184
18	H	0.184

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	-1.005	1.005
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.968	0.000	0.000
y	0.000	-49.389	0.000
z	0.000	0.000	-50.042

Traceless
	x	y	z
x	-15.253	0.000	0.000
y	0.000	8.116	0.000
z	0.000	0.000	7.137

Polar
3z²-r²	14.274
x²-y²	-15.579
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	3.710	0.000	0.000
y	0.000	16.851	0.000
z	0.000	0.000	25.469

<r²> (average value of r²) Å²

<r²>	370.662
(<r²>)^1/2	19.253

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: PBEPBE/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)