CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-385.365606
Energy at 298.15K	-385.373477
HF Energy	-385.365606
Nuclear repulsion energy	450.596202

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3170	3152	8.27
2	A₁	3141	3123	6.62
3	A₁	3115	3097	18.22
4	A₁	3085	3067	6.92
5	A₁	3075	3058	0.28
6	A₁	1612	1603	48.64
7	A₁	1537	1528	8.26
8	A₁	1444	1436	28.96
9	A₁	1379	1371	49.44
10	A₁	1270	1263	0.06
11	A₁	1199	1192	0.23
12	A₁	1044	1038	7.97
13	A₁	944	939	2.11
14	A₁	881	876	1.62
15	A₁	805	801	3.77
16	A₁	669	665	0.74
17	A₁	398	396	0.98
18	A₂	959	953	0.00
19	A₂	850	845	0.00
20	A₂	773	768	0.00
21	A₂	716	712	0.00
22	A₂	416	414	0.00
23	A₂	160	159	0.00
24	B₁	974	968	0.01
25	B₁	942	937	3.81
26	B₁	904	899	0.05
27	B₁	761	756	77.43
28	B₁	718	714	3.38
29	B₁	593	589	1.16
30	B₁	553	550	7.35
31	B₁	313	311	7.77
32	B₁	164	163	1.35
33	B₂	3162	3143	11.02
34	B₂	3106	3088	27.18
35	B₂	3077	3059	13.65
36	B₂	1608	1599	3.03
37	B₂	1524	1516	7.42
38	B₂	1436	1428	3.94
39	B₂	1386	1377	1.15
40	B₂	1318	1310	0.45
41	B₂	1269	1261	5.45
42	B₂	1211	1204	7.68
43	B₂	1151	1144	0.00
44	B₂	1043	1037	1.98
45	B₂	1013	1007	7.60
46	B₂	739	735	0.03
47	B₂	486	483	1.42
48	B₂	325	324	0.65

Unscaled Zero Point Vibrational Energy (zpe) 31208.3 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 31027.3 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 PBEPBE/cc-pVDZ

A	B	C
0.09390	0.04125	0.02866

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.518
C2	0.000	2.725
C3	1.273	-1.922
C4	-1.273	-1.922
C5	1.603	-0.555
C6	-1.603	-0.555
C7	0.752	0.557
C8	-0.752	0.557
C9	1.156	1.912
C10	-1.156	1.912
H11	0.000	-3.621
H12	0.000	3.823
H13	2.126	-2.618
H14	-2.126	-2.618
H15	2.681	-0.320
H16	-2.681	-0.320
H17	2.197	2.260
H18	-2.197	2.260

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2427	1.4060	1.4060	2.5344	2.5344	3.1658	3.1658	4.5787	4.5787	1.1027	6.3410	2.1284	2.1284	3.4666	3.4666	5.2585	5.2585
C2	5.2427		4.8177	4.8177	3.6499	3.6499	2.2942	2.2942	1.4132	1.4132	6.3454	1.0983	5.7505	5.7505	4.0571	4.0571	2.2452	2.2452
C3	1.4060	4.8177		2.5465	1.4063	3.1842	2.5331	3.2009	3.8357	4.5389	2.1231	5.8842	1.1012	3.4699	2.1322	4.2662	4.2822	5.4336
C4	1.4060	4.8177	2.5465		3.1842	1.4063	3.2009	2.5331	4.5389	3.8357	2.1231	5.8842	3.4699	1.1012	4.2662	2.1322	5.4336	4.2822
C5	2.5344	3.6499	1.4063	3.1842		3.2051	1.3999	2.6037	2.5068	3.7009	3.4597	4.6617	2.1292	4.2617	1.1036	4.2900	2.8764	4.7279
C6	2.5344	3.6499	3.1842	1.4063	3.2051		2.6037	1.3999	3.7009	2.5068	3.4597	4.6617	4.2617	2.1292	4.2900	1.1036	4.7279	2.8764
C7	3.1658	2.2942	2.5331	3.2009	1.3999	2.6037		1.5037	1.4141	2.3404	4.2450	3.3513	3.4602	4.2856	2.1194	3.5433	2.2329	3.4047
C8	3.1658	2.2942	3.2009	2.5331	2.6037	1.3999	1.5037		2.3404	1.4141	4.2450	3.3513	4.2856	3.4602	3.5433	2.1194	3.4047	2.2329
C9	4.5787	1.4132	3.8357	4.5389	2.5068	3.7009	1.4141	2.3404		2.3127	5.6525	2.2334	4.6332	5.5947	2.7036	4.4396	1.0967	3.3708
C10	4.5787	1.4132	4.5389	3.8357	3.7009	2.5068	2.3404	1.4141	2.3127		5.6525	2.2334	5.5947	4.6332	4.4396	2.7036	3.3708	1.0967
H11	1.1027	6.3454	2.1231	2.1231	3.4597	3.4597	4.2450	4.2450	5.6525	5.6525		7.4437	2.3505	2.3505	4.2520	4.2520	6.2773	6.2773
H12	6.3410	1.0983	5.8842	5.8842	4.6617	4.6617	3.3513	3.3513	2.2334	2.2334	7.4437		6.7832	6.7832	4.9352	4.9352	2.6960	2.6960
H13	2.1284	5.7505	1.1012	3.4699	2.1292	4.2617	3.4602	4.2856	4.6332	5.5947	2.3505	6.7832		4.2521	2.3641	5.3281	4.8787	6.5178
H14	2.1284	5.7505	3.4699	1.1012	4.2617	2.1292	4.2856	3.4602	5.5947	4.6332	2.3505	6.7832	4.2521		5.3281	2.3641	6.5178	4.8787
H15	3.4666	4.0571	2.1322	4.2662	1.1036	4.2900	2.1194	3.5433	2.7036	4.4396	4.2520	4.9352	2.3641	5.3281		5.3621	2.6253	5.5179
H16	3.4666	4.0571	4.2662	2.1322	4.2900	1.1036	3.5433	2.1194	4.4396	2.7036	4.2520	4.9352	5.3281	2.3641	5.3621		5.5179	2.6253
H17	5.2585	2.2452	4.2822	5.4336	2.8764	4.7279	2.2329	3.4047	1.0967	3.3708	6.2773	2.6960	4.8787	6.5178	2.6253	5.5179		4.3930
H18	5.2585	2.2452	5.4336	4.2822	4.7279	2.8764	3.4047	2.2329	3.3708	1.0967	6.2773	2.6960	6.5178	4.8787	5.5179	2.6253	4.3930

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.637	C1	C3	H13	115.660
C1	C4	C6	128.637	C1	C4	H14	115.660
C2	C9	C7	108.473	C2	C9	H17	126.431
C2	C10	C8	108.473	C2	C10	H18	126.431
C3	C1	C4	129.810	C3	C1	H11	115.095
C3	C5	C7	129.036	C3	C5	H15	115.793
C4	C1	H11	115.095	C4	C6	C8	129.036
C4	C6	H16	115.793	C5	C3	H13	115.703
C5	C7	C8	127.421	C5	C7	C9	125.959
C6	C4	H14	115.703	C6	C8	C7	127.421
C6	C8	C10	125.959	C7	C5	H15	115.171
C7	C8	C10	106.620	C7	C9	H17	125.096
C8	C6	H16	115.171	C8	C7	C9	106.620
C8	C10	H18	125.096	C9	C2	C10	109.815
C9	C2	H12	125.092	C10	C2	H12	125.092

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.024
2	C	0.032
3	C	0.019
4	C	0.019
5	C	0.023
6	C	0.023
7	C	0.021
8	C	0.021
9	C	-0.006
10	C	-0.006
11	H	-0.003
12	H	-0.026
13	H	-0.009
14	H	-0.009
15	H	-0.020
16	H	-0.020
17	H	-0.042
18	H	-0.042

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	-0.922	0.922
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.153	0.000	0.000
y	0.000	-51.264	0.000
z	0.000	0.000	-51.815

Traceless
	x	y	z
x	-11.613	0.000	0.000
y	0.000	6.219	0.000
z	0.000	0.000	5.394

Polar
3z²-r²	10.788
x²-y²	-11.888
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	5.681	0.000	0.000
y	0.000	18.538	0.000
z	0.000	0.000	27.628

<r²> (average value of r²) Å²

<r²>	370.826
(<r²>)^1/2	19.257

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: PBEPBE/cc-pVDZ

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-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)