CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-385.426399
Energy at 298.15K	-385.434232
HF Energy	-385.426399
Nuclear repulsion energy	452.048787

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3132	10.49
2	A₁	3133	3105	6.89
3	A₁	3104	3076	21.90
4	A₁	3075	3047	7.17
5	A₁	3065	3037	0.27
6	A₁	1598	1583	47.85
7	A₁	1534	1520	8.33
8	A₁	1443	1430	20.84
9	A₁	1379	1366	61.88
10	A₁	1269	1257	0.33
11	A₁	1205	1194	0.46
12	A₁	1051	1041	7.88
13	A₁	940	932	2.33
14	A₁	885	877	1.63
15	A₁	809	801	4.21
16	A₁	666	660	0.79
17	A₁	399	395	1.03
18	A₂	948	940	0.00
19	A₂	840	833	0.00
20	A₂	761	755	0.00
21	A₂	701	694	0.00
22	A₂	413	409	0.00
23	A₂	156	155	0.00
24	B₁	963	954	0.02
25	B₁	932	924	5.38
26	B₁	897	889	0.23
27	B₁	752	746	109.92
28	B₁	712	706	3.81
29	B₁	591	585	1.02
30	B₁	551	546	10.48
31	B₁	307	305	10.59
32	B₁	162	161	1.99
33	B₂	3152	3124	12.85
34	B₂	3096	3067	31.18
35	B₂	3066	3038	15.44
36	B₂	1601	1587	2.57
37	B₂	1511	1497	7.72
38	B₂	1441	1428	5.92
39	B₂	1388	1376	1.02
40	B₂	1318	1306	0.02
41	B₂	1278	1266	4.34
42	B₂	1215	1204	8.61
43	B₂	1158	1147	0.03
44	B₂	1039	1030	1.71
45	B₂	1026	1017	8.70
46	B₂	739	733	0.04
47	B₂	487	483	1.49
48	B₂	326	323	0.71

Unscaled Zero Point Vibrational Energy (zpe) 31120.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 30837.7 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 PBEPBE/6-311G**

A	B	C
0.09446	0.04151	0.02884

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.510
C2	0.000	2.716
C3	1.269	-1.916
C4	-1.269	-1.916
C5	1.598	-0.553
C6	-1.598	-0.553
C7	0.751	0.555
C8	-0.751	0.555
C9	1.153	1.907
C10	-1.153	1.907
H11	0.000	-3.606
H12	0.000	3.807
H13	2.116	-2.609
H14	-2.116	-2.609
H15	2.670	-0.322
H16	-2.670	-0.322
H17	2.186	2.254
H18	-2.186	2.254

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2266	1.4016	1.4016	2.5268	2.5268	3.1563	3.1563	4.5650	4.5650	1.0954	6.3173	2.1185	2.1185	3.4526	3.4526	5.2413	5.2413
C2	5.2266		4.8032	4.8032	3.6393	3.6393	2.2877	2.2877	1.4090	1.4090	6.3220	1.0907	5.7301	5.7301	4.0448	4.0448	2.2342	2.2342
C3	1.4016	4.8032		2.5388	1.4020	3.1752	2.5253	3.1921	3.8245	4.5258	2.1133	5.8622	1.0940	3.4558	2.1224	4.2501	4.2691	5.4152
C4	1.4016	4.8032	2.5388		3.1752	1.4020	3.1921	2.5253	4.5258	3.8245	2.1133	5.8622	3.4558	1.0940	4.2501	2.1224	5.4152	4.2691
C5	2.5268	3.6393	1.4020	3.1752		3.1968	1.3954	2.5977	2.4999	3.6908	3.4456	4.6440	2.1197	4.2454	1.0966	4.2750	2.8676	4.7114
C6	2.5268	3.6393	3.1752	1.4020	3.1968		2.5977	1.3954	3.6908	2.4999	3.4456	4.6440	4.2454	2.1197	4.2750	1.0966	4.7114	2.8676
C7	3.1563	2.2877	2.5253	3.1921	1.3954	2.5977		1.5018	1.4099	2.3348	4.2282	3.3372	3.4461	4.2699	2.1103	3.5318	2.2232	3.3923
C8	3.1563	2.2877	3.1921	2.5253	2.5977	1.3954	1.5018		2.3348	1.4099	4.2282	3.3372	4.2699	3.4461	3.5318	2.1103	3.3923	2.2232
C9	4.5650	1.4090	3.8245	4.5258	2.4999	3.6908	1.4099	2.3348		2.3063	5.6317	2.2228	4.6170	5.5747	2.6958	4.4254	1.0893	3.3568
C10	4.5650	1.4090	4.5258	3.8245	3.6908	2.4999	2.3348	1.4099	2.3063		5.6317	2.2228	5.5747	4.6170	4.4254	2.6958	3.3568	1.0893
H11	1.0954	6.3220	2.1133	2.1133	3.4456	3.4456	4.2282	4.2282	5.6317	5.6317		7.4127	2.3393	2.3393	4.2326	4.2326	6.2536	6.2536
H12	6.3173	1.0907	5.8622	5.8622	4.6440	4.6440	3.3372	3.3372	2.2228	2.2228	7.4127		6.7558	6.7558	4.9170	4.9170	2.6816	2.6816
H13	2.1185	5.7301	1.0940	3.4558	2.1197	4.2454	3.4461	4.2699	4.6170	5.5747	2.3393	6.7558		4.2324	2.3532	5.3048	4.8628	6.4922
H14	2.1185	5.7301	3.4558	1.0940	4.2454	2.1197	4.2699	3.4461	5.5747	4.6170	2.3393	6.7558	4.2324		5.3048	2.3532	6.4922	4.8628
H15	3.4526	4.0448	2.1224	4.2501	1.0966	4.2750	2.1103	3.5318	2.6958	4.4254	4.2326	4.9170	2.3532	5.3048		5.3406	2.6205	5.4966
H16	3.4526	4.0448	4.2501	2.1224	4.2750	1.0966	3.5318	2.1103	4.4254	2.6958	4.2326	4.9170	5.3048	2.3532	5.3406		5.4966	2.6205
H17	5.2413	2.2342	4.2691	5.4152	2.8676	4.7114	2.2232	3.3923	1.0893	3.3568	6.2536	2.6816	4.8628	6.4922	2.6205	5.4966		4.3715
H18	5.2413	2.2342	5.4152	4.2691	4.7114	2.8676	3.3923	2.2232	3.3568	1.0893	6.2536	2.6816	6.4922	4.8628	5.4966	2.6205	4.3715

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.654	C1	C3	H13	115.636
C1	C4	C6	128.654	C1	C4	H14	115.636
C2	C9	C7	108.496	C2	C9	H17	126.359
C2	C10	C8	108.496	C2	C10	H18	126.359
C3	C1	C4	129.834	C3	C1	H11	115.083
C3	C5	C7	129.032	C3	C5	H15	115.758
C4	C1	H11	115.083	C4	C6	C8	129.032
C4	C6	H16	115.758	C5	C3	H13	115.710
C5	C7	C8	127.398	C5	C7	C9	126.025
C6	C4	H14	115.710	C6	C8	C7	127.398
C6	C8	C10	126.025	C7	C5	H15	115.211
C7	C8	C10	106.577	C7	C9	H17	125.145
C8	C6	H16	115.211	C8	C7	C9	106.577
C8	C10	H18	125.145	C9	C2	C10	109.853
C9	C2	H12	125.073	C10	C2	H12	125.073

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.079
2	C	-0.088
3	C	-0.114
4	C	-0.114
5	C	-0.018
6	C	-0.018
7	C	-0.074
8	C	-0.074
9	C	-0.090
10	C	-0.090
11	H	0.109
12	H	0.090
13	H	0.104
14	H	0.104
15	H	0.098
16	H	0.098
17	H	0.078
18	H	0.078

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	-0.917	0.917
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.913	0.000	0.000
y	0.000	-50.919	0.000
z	0.000	0.000	-51.556

Traceless
	x	y	z
x	-12.675	0.000	0.000
y	0.000	6.815	0.000
z	0.000	0.000	5.860

Polar
3z²-r²	11.721
x²-y²	-12.993
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	6.521	0.000	0.000
y	0.000	18.493	0.000
z	0.000	0.000	27.624

<r²> (average value of r²) Å²

<r²>	368.736
(<r²>)^1/2	19.203

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: PBEPBE/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: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)