CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-385.398441
Energy at 298.15K	-385.406529
HF Energy	-385.398441
Nuclear repulsion energy	454.211927

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3121	7.90
2	A₁	3240	3096	5.60
3	A₁	3212	3068	17.54
4	A₁	3184	3042	6.05
5	A₁	3175	3033	0.10
6	A₁	1673	1598	70.63
7	A₁	1601	1530	7.31
8	A₁	1506	1438	37.41
9	A₁	1442	1378	84.41
10	A₁	1316	1257	0.92
11	A₁	1249	1194	0.31
12	A₁	1092	1043	9.39
13	A₁	976	932	3.20
14	A₁	912	871	2.59
15	A₁	834	796	5.85
16	A₁	690	659	0.86
17	A₁	410	392	1.48
18	A₂	1001	957	0.00
19	A₂	881	842	0.00
20	A₂	800	765	0.00
21	A₂	722	689	0.00
22	A₂	430	410	0.00
23	A₂	162	154	0.00
24	B₁	1017	972	0.00
25	B₁	983	939	6.40
26	B₁	943	901	0.16
27	B₁	786	751	140.61
28	B₁	743	710	4.05
29	B₁	612	585	1.05
30	B₁	572	546	11.10
31	B₁	318	304	12.16
32	B₁	169	162	2.41
33	B₂	3258	3113	8.96
34	B₂	3204	3061	25.80
35	B₂	3176	3034	11.95
36	B₂	1670	1595	6.11
37	B₂	1568	1498	7.73
38	B₂	1496	1429	7.62
39	B₂	1438	1374	0.78
40	B₂	1345	1285	0.19
41	B₂	1324	1265	4.50
42	B₂	1249	1193	9.08
43	B₂	1196	1143	0.22
44	B₂	1072	1024	0.35
45	B₂	1043	996	13.47
46	B₂	751	717	0.24
47	B₂	499	476	2.10
48	B₂	335	320	0.88

Unscaled Zero Point Vibrational Energy (zpe) 32270.3 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 30827.9 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/6-31+G**

A	B	C
0.09536	0.04190	0.02911

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.499
C2	0.000	2.703
C3	1.264	-1.907
C4	-1.264	-1.907
C5	1.591	-0.551
C6	-1.591	-0.551
C7	0.746	0.553
C8	-0.746	0.553
C9	1.148	1.898
C10	-1.148	1.898
H11	0.000	-3.588
H12	0.000	3.787
H13	2.106	-2.596
H14	-2.106	-2.596
H15	2.656	-0.320
H16	-2.656	-0.320
H17	2.175	2.243
H18	-2.175	2.243

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2017	1.3957	1.3957	2.5153	2.5153	3.1419	3.1419	4.5443	4.5443	1.0888	6.2863	2.1085	2.1085	3.4354	3.4354	5.2172	5.2172
C2	5.2017		4.7804	4.7804	3.6216	3.6216	2.2753	2.2753	1.4019	1.4019	6.2904	1.0847	5.7017	5.7017	4.0239	4.0239	2.2228	2.2228
C3	1.3957	4.7804		2.5285	1.3955	3.1611	2.5147	3.1773	3.8072	4.5055	2.1027	5.8335	1.0875	3.4400	2.1112	4.2295	4.2495	5.3904
C4	1.3957	4.7804	2.5285		3.1611	1.3955	3.1773	2.5147	4.5055	3.8072	2.1027	5.8335	3.4400	1.0875	4.2295	2.1112	5.3904	4.2495
C5	2.5153	3.6216	1.3955	3.1611		3.1818	1.3902	2.5844	2.4884	3.6739	3.4285	4.6206	2.1088	4.2250	1.0898	4.2532	2.8544	4.6891
C6	2.5153	3.6216	3.1611	1.3955	3.1818		2.5844	1.3902	3.6739	2.4884	3.4285	4.6206	4.2250	2.1088	4.2532	1.0898	4.6891	2.8544
C7	3.1419	2.2753	2.5147	3.1773	1.3902	2.5844		1.4917	1.4036	2.3227	4.2075	3.3191	3.4301	4.2485	2.1003	3.5122	2.2133	3.3745
C8	3.1419	2.2753	3.1773	2.5147	2.5844	1.3902	1.4917		2.3227	1.4036	4.2075	3.3191	4.2485	3.4301	3.5122	2.1003	3.3745	2.2133
C9	4.5443	1.4019	3.8072	4.5055	2.4884	3.6739	1.4036	2.3227		2.2959	5.6045	2.2108	4.5946	5.5482	2.6821	4.4034	1.0834	3.3407
C10	4.5443	1.4019	4.5055	3.8072	3.6739	2.4884	2.3227	1.4036	2.2959		5.6045	2.2108	5.5482	4.5946	4.4034	2.6821	3.3407	1.0834
H11	1.0888	6.2904	2.1027	2.1027	3.4285	3.4285	4.2075	4.2075	5.6045	5.6045		7.3751	2.3282	2.3282	4.2110	4.2110	6.2234	6.2234
H12	6.2863	1.0847	5.8335	5.8335	4.6206	4.6206	3.3191	3.3191	2.2108	2.2108	7.3751		6.7215	6.7215	4.8914	4.8914	2.6672	2.6672
H13	2.1085	5.7017	1.0875	3.4400	2.1088	4.2250	3.4301	4.2485	4.5946	5.5482	2.3282	6.7215		4.2126	2.3410	5.2780	4.8394	6.4609
H14	2.1085	5.7017	3.4400	1.0875	4.2250	2.1088	4.2485	3.4301	5.5482	4.5946	2.3282	6.7215	4.2126		5.2780	2.3410	6.4609	4.8394
H15	3.4354	4.0239	2.1112	4.2295	1.0898	4.2532	2.1003	3.5122	2.6821	4.4034	4.2110	4.8914	2.3410	5.2780		5.3121	2.6082	5.4688
H16	3.4354	4.0239	4.2295	2.1112	4.2532	1.0898	3.5122	2.1003	4.4034	2.6821	4.2110	4.8914	5.2780	2.3410	5.3121		5.4688	2.6082
H17	5.2172	2.2228	4.2495	5.3904	2.8544	4.6891	2.2133	3.3745	1.0834	3.3407	6.2234	2.6672	4.8394	6.4609	2.6082	5.4688		4.3497
H18	5.2172	2.2228	5.3904	4.2495	4.6891	2.8544	3.3745	2.2133	3.3407	1.0834	6.2234	2.6672	6.4609	4.8394	5.4688	2.6082	4.3497

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.610	C1	C3	H13	115.672
C1	C4	C6	128.610	C1	C4	H14	115.672
C2	C9	C7	108.386	C2	C9	H17	126.378
C2	C10	C8	108.386	C2	C10	H18	126.378
C3	C1	C4	129.856	C3	C1	H11	115.072
C3	C5	C7	129.027	C3	C5	H15	115.758
C4	C1	H11	115.072	C4	C6	C8	129.027
C4	C6	H16	115.758	C5	C3	H13	115.718
C5	C7	C8	127.435	C5	C7	C9	125.919
C6	C4	H14	115.718	C6	C8	C7	127.435
C6	C8	C10	125.919	C7	C5	H15	115.215
C7	C8	C10	106.646	C7	C9	H17	125.236
C8	C6	H16	115.215	C8	C7	C9	106.646
C8	C10	H18	125.236	C9	C2	C10	109.935
C9	C2	H12	125.033	C10	C2	H12	125.033

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.085
2	C	-0.181
3	C	-0.299
4	C	-0.299
5	C	0.054
6	C	0.054
7	C	-0.099
8	C	-0.099
9	C	-0.159
10	C	-0.159
11	H	0.160
12	H	0.159
13	H	0.159
14	H	0.159
15	H	0.162
16	H	0.162
17	H	0.156
18	H	0.156

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	-1.158	1.158
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.851	0.000	0.000
y	0.000	-50.721	0.000
z	0.000	0.000	-51.752

Traceless
	x	y	z
x	-13.614	0.000	0.000
y	0.000	7.580	0.000
z	0.000	0.000	6.034

Polar
3z²-r²	12.069
x²-y²	-14.129
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	9.088	0.000	0.000
y	0.000	18.776	0.000
z	0.000	0.000	28.240

<r²> (average value of r²) Å²

<r²>	365.775
(<r²>)^1/2	19.125

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)