CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-385.865783
Energy at 298.15K	-385.873865
HF Energy	-385.865783
Nuclear repulsion energy	452.937414

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3125	11.08
2	A₁	3215	3100	6.36
3	A₁	3185	3071	23.68
4	A₁	3158	3045	7.12
5	A₁	3148	3035	0.24
6	A₁	1638	1580	64.54
7	A₁	1584	1527	5.02
8	A₁	1492	1439	19.70
9	A₁	1425	1374	94.77
10	A₁	1302	1255	3.36
11	A₁	1245	1201	0.66
12	A₁	1085	1046	8.14
13	A₁	963	928	3.34
14	A₁	912	880	2.73
15	A₁	829	800	6.11
16	A₁	680	656	1.16
17	A₁	411	397	1.54
18	A₂	997	961	0.00
19	A₂	878	846	0.00
20	A₂	799	770	0.00
21	A₂	726	700	0.00
22	A₂	430	415	0.00
23	A₂	165	159	0.00
24	B₁	1012	976	0.00
25	B₁	979	944	5.56
26	B₁	939	905	0.15
27	B₁	783	755	129.07
28	B₁	741	715	3.47
29	B₁	609	587	0.97
30	B₁	573	552	10.93
31	B₁	324	312	11.75
32	B₁	171	165	2.20
33	B₂	3231	3116	12.69
34	B₂	3177	3063	33.10
35	B₂	3149	3036	14.66
36	B₂	1647	1588	5.37
37	B₂	1539	1484	6.96
38	B₂	1490	1437	7.53
39	B₂	1432	1380	0.02
40	B₂	1340	1292	0.69
41	B₂	1324	1276	3.17
42	B₂	1246	1202	7.83
43	B₂	1189	1147	0.36
44	B₂	1066	1027	0.91
45	B₂	1035	998	12.54
46	B₂	748	722	0.28
47	B₂	498	480	1.97
48	B₂	337	325	0.90

Unscaled Zero Point Vibrational Energy (zpe) 32043.5 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 30896.4 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 B3LYP/6-31+G**

A	B	C
0.09482	0.04164	0.02893

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.507
C2	0.000	2.712
C3	1.268	-1.913
C4	-1.268	-1.913
C5	1.596	-0.553
C6	-1.596	-0.553
C7	0.750	0.555
C8	-0.750	0.555
C9	1.151	1.904
C10	-1.151	1.904
H11	0.000	-3.595
H12	0.000	3.796
H13	2.109	-2.601
H14	-2.109	-2.601
H15	2.661	-0.324
H16	-2.661	-0.324
H17	2.177	2.251
H18	-2.177	2.251

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2185	1.3996	1.3996	2.5230	2.5230	3.1519	3.1519	4.5586	4.5586	1.0886	6.3028	2.1116	2.1116	3.4418	3.4418	5.2318	5.2318
C2	5.2185		4.7955	4.7955	3.6337	3.6337	2.2838	2.2838	1.4060	1.4060	6.3070	1.0844	5.7164	5.7164	4.0374	4.0374	2.2256	2.2256
C3	1.3996	4.7955		2.5351	1.3997	3.1703	2.5216	3.1876	3.8192	4.5191	2.1062	5.8484	1.0873	3.4464	2.1136	4.2381	4.2620	5.4040
C4	1.3996	4.7955	2.5351		3.1703	1.3997	3.1876	2.5216	4.5191	3.8192	2.1062	5.8484	3.4464	1.0873	4.2381	2.1136	5.4040	4.2620
C5	2.5230	3.6337	1.3997	3.1703		3.1920	1.3935	2.5942	2.4968	3.6853	3.4358	4.6324	2.1119	4.2340	1.0896	4.2635	2.8628	4.7005
C6	2.5230	3.6337	3.1703	1.3997	3.1920		2.5942	1.3935	3.6853	2.4968	3.4358	4.6324	4.2340	2.1119	4.2635	1.0896	4.7005	2.8628
C7	3.1519	2.2838	2.5216	3.1876	1.3935	2.5942		1.5000	1.4079	2.3313	4.2171	3.3271	3.4362	4.2586	2.1038	3.5228	2.2166	3.3830
C8	3.1519	2.2838	3.1876	2.5216	2.5942	1.3935	1.5000		2.3313	1.4079	4.2171	3.3271	4.2586	3.4362	3.5228	2.1038	3.3830	2.2166
C9	4.5586	1.4060	3.8192	4.5191	2.4968	3.6853	1.4079	2.3313		2.3019	5.6186	2.2145	4.6062	5.5614	2.6921	4.4159	1.0832	3.3462
C10	4.5586	1.4060	4.5191	3.8192	3.6853	2.4968	2.3313	1.4079	2.3019		5.6186	2.2145	5.5614	4.6062	4.4159	2.6921	3.3462	1.0832
H11	1.0886	6.3070	2.1062	2.1062	3.4358	3.4358	4.2171	4.2171	5.6186	5.6186		7.3914	2.3320	2.3320	4.2169	4.2169	6.2381	6.2381
H12	6.3028	1.0844	5.8484	5.8484	4.6324	4.6324	3.3271	3.3271	2.2145	2.2145	7.3914		6.7361	6.7361	4.9052	4.9052	2.6701	2.6701
H13	2.1116	5.7164	1.0873	3.4464	2.1119	4.2340	3.4362	4.2586	4.6062	5.5614	2.3320	6.7361		4.2190	2.3428	5.2863	4.8522	6.4742
H14	2.1116	5.7164	3.4464	1.0873	4.2340	2.1119	4.2586	3.4362	5.5614	4.6062	2.3320	6.7361	4.2190		5.2863	2.3428	6.4742	4.8522
H15	3.4418	4.0374	2.1136	4.2381	1.0896	4.2635	2.1038	3.5228	2.6921	4.4159	4.2169	4.9052	2.3428	5.2863		5.3228	2.6199	5.4811
H16	3.4418	4.0374	4.2381	2.1136	4.2635	1.0896	3.5228	2.1038	4.4159	2.6921	4.2169	4.9052	5.2863	2.3428	5.3228		5.4811	2.6199
H17	5.2318	2.2256	4.2620	5.4040	2.8628	4.7005	2.2166	3.3830	1.0832	3.3462	6.2381	2.6701	4.8522	6.4742	2.6199	5.4811		4.3546
H18	5.2318	2.2256	5.4040	4.2620	4.7005	2.8628	3.3830	2.2166	3.3462	1.0832	6.2381	2.6701	6.4742	4.8522	5.4811	2.6199	4.3546

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.659	C1	C3	H13	115.659
C1	C4	C6	128.659	C1	C4	H14	115.659
C2	C9	C7	108.508	C2	C9	H17	126.298
C2	C10	C8	108.508	C2	C10	H18	126.298
C3	C1	C4	129.823	C3	C1	H11	115.089
C3	C5	C7	129.049	C3	C5	H15	115.667
C4	C1	H11	115.089	C4	C6	C8	129.049
C4	C6	H16	115.667	C5	C3	H13	115.682
C5	C7	C8	127.381	C5	C7	C9	126.072
C6	C4	H14	115.682	C6	C8	C7	127.381
C6	C8	C10	126.072	C7	C5	H15	115.284
C7	C8	C10	106.548	C7	C9	H17	125.194
C8	C6	H16	115.284	C8	C7	C9	106.548
C8	C10	H18	125.194	C9	C2	C10	109.889
C9	C2	H12	125.056	C10	C2	H12	125.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.065
2	C	-0.114
3	C	-0.239
4	C	-0.239
5	C	0.380
6	C	0.380
7	C	-0.296
8	C	-0.296
9	C	-0.260
10	C	-0.260
11	H	0.127
12	H	0.126
13	H	0.125
14	H	0.125
15	H	0.128
16	H	0.128
17	H	0.124
18	H	0.124

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	-1.111	1.111
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.993	0.000	0.000
y	0.000	-51.806	0.000
z	0.000	0.000	-52.838

Traceless
	x	y	z
x	-12.671	0.000	0.000
y	0.000	7.109	0.000
z	0.000	0.000	5.561

Polar
3z²-r²	11.123
x²-y²	-13.186
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	9.353	0.000	0.000
y	0.000	19.124	0.000
z	0.000	0.000	28.766

<r²> (average value of r²) Å²

<r²>	368.181
(<r²>)^1/2	19.188

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B3LYP/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: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)