CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-385.916744
Energy at 298.15K	-385.924800
HF Energy	-385.916744
Nuclear repulsion energy	453.980403

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3221	3113	20.56
2	A₁	3195	3087	8.48
3	A₁	3169	3063	35.39
4	A₁	3141	3035	9.66
5	A₁	3131	3025	0.10
6	A₁	1636	1581	57.99
7	A₁	1586	1533	6.20
8	A₁	1494	1443	16.42
9	A₁	1425	1377	93.77
10	A₁	1304	1260	1.78
11	A₁	1248	1206	0.69
12	A₁	1084	1048	7.08
13	A₁	962	930	2.34
14	A₁	918	887	2.30
15	A₁	834	806	6.08
16	A₁	680	657	1.04
17	A₁	413	399	1.38
18	A₂	984	951	0.00
19	A₂	871	841	0.00
20	A₂	784	758	0.00
21	A₂	722	697	0.00
22	A₂	430	415	0.00
23	A₂	163	158	0.00
24	B₁	996	963	0.08
25	B₁	969	937	5.92
26	B₁	925	894	0.29
27	B₁	775	749	127.51
28	B₁	736	712	1.01
29	B₁	611	591	1.22
30	B₁	574	555	10.41
31	B₁	320	309	10.85
32	B₁	170	165	2.06
33	B₂	3211	3103	20.98
34	B₂	3160	3053	48.44
35	B₂	3133	3028	15.93
36	B₂	1649	1593	3.21
37	B₂	1536	1484	9.09
38	B₂	1495	1445	9.09
39	B₂	1433	1385	0.13
40	B₂	1341	1295	1.19
41	B₂	1330	1285	2.80
42	B₂	1244	1202	6.99
43	B₂	1189	1149	0.37
44	B₂	1066	1030	0.64
45	B₂	1024	990	13.28
46	B₂	746	720	0.44
47	B₂	499	482	1.84
48	B₂	339	327	0.79

Unscaled Zero Point Vibrational Energy (zpe) 31932.6 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 30856.5 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/6-311G*

A	B	C
0.09524	0.04185	0.02907

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.500
C2	0.000	2.705
C3	1.264	-1.908
C4	-1.264	-1.908
C5	1.592	-0.552
C6	-1.592	-0.552
C7	0.749	0.553
C8	-0.749	0.553
C9	1.148	1.900
C10	-1.148	1.900
H11	0.000	-3.587
H12	0.000	3.789
H13	2.105	-2.596
H14	-2.105	-2.596
H15	2.657	-0.325
H16	-2.657	-0.325
H17	2.173	2.247
H18	-2.173	2.247

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2047	1.3955	1.3955	2.5159	2.5159	3.1437	3.1437	4.5467	4.5467	1.0878	6.2883	2.1071	2.1071	3.4336	3.4336	5.2207	5.2207
C2	5.2047		4.7833	4.7833	3.6250	3.6250	2.2784	2.2784	1.4026	1.4026	6.2924	1.0836	5.7039	5.7039	4.0301	4.0301	2.2212	2.2212
C3	1.3955	4.7833		2.5279	1.3958	3.1619	2.5148	3.1802	3.8096	4.5077	2.1017	5.8354	1.0865	3.4384	2.1089	4.2286	4.2538	5.3928
C4	1.3955	4.7833	2.5279		3.1619	1.3958	3.1802	2.5148	4.5077	3.8096	2.1017	5.8354	3.4384	1.0865	4.2286	2.1089	5.3928	4.2538
C5	2.5159	3.6250	1.3958	3.1619		3.1843	1.3896	2.5893	2.4910	3.6768	3.4280	4.6230	2.1080	4.2248	1.0888	4.2553	2.8584	4.6918
C6	2.5159	3.6250	3.1619	1.3958	3.1843		2.5893	1.3896	3.6768	2.4910	3.4280	4.6230	4.2248	2.1080	4.2553	1.0888	4.6918	2.8584
C7	3.1437	2.2784	2.5148	3.1802	1.3896	2.5893		1.4990	1.4041	2.3268	4.2081	3.3209	3.4289	4.2506	2.1002	3.5181	2.2128	3.3782
C8	3.1437	2.2784	3.1802	2.5148	2.5893	1.3896	1.4990		2.3268	1.4041	4.2081	3.3209	4.2506	3.4289	3.5181	2.1002	3.3782	2.2128
C9	4.5467	1.4026	3.8096	4.5077	2.4910	3.6768	1.4041	2.3268		2.2967	5.6059	2.2107	4.5965	5.5495	2.6880	4.4081	1.0824	3.3399
C10	4.5467	1.4026	4.5077	3.8096	3.6768	2.4910	2.3268	1.4041	2.2967		5.6059	2.2107	5.5495	4.5965	4.4081	2.6880	3.3399	1.0824
H11	1.0878	6.2924	2.1017	2.1017	3.4280	3.4280	4.2081	4.2081	5.6059	5.6059		7.3761	2.3266	2.3266	4.2076	4.2076	6.2262	6.2262
H12	6.2883	1.0836	5.8354	5.8354	4.6230	4.6230	3.3209	3.3209	2.2107	2.2107	7.3761		6.7229	6.7229	4.8972	4.8972	2.6646	2.6646
H13	2.1071	5.7039	1.0865	3.4384	2.1080	4.2248	3.4289	4.2506	4.5965	5.5495	2.3266	6.7229		4.2097	2.3374	5.2759	4.8439	6.4624
H14	2.1071	5.7039	3.4384	1.0865	4.2248	2.1080	4.2506	3.4289	5.5495	4.5965	2.3266	6.7229	4.2097		5.2759	2.3374	6.4624	4.8439
H15	3.4336	4.0301	2.1089	4.2286	1.0888	4.2553	2.1002	3.5181	2.6880	4.4081	4.2076	4.8972	2.3374	5.2759		5.3143	2.6172	5.4727
H16	3.4336	4.0301	4.2286	2.1089	4.2553	1.0888	3.5181	2.1002	4.4081	2.6880	4.2076	4.8972	5.2759	2.3374	5.3143		5.4727	2.6172
H17	5.2207	2.2212	4.2538	5.3928	2.8584	4.6918	2.2128	3.3782	1.0824	3.3399	6.2262	2.6646	4.8439	6.4624	2.6172	5.4727		4.3469
H18	5.2207	2.2212	5.3928	4.2538	4.6918	2.8584	3.3782	2.2128	3.3399	1.0824	6.2262	2.6646	6.4624	4.8439	5.4727	2.6172	4.3469

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.676	C1	C3	H13	115.635
C1	C4	C6	128.676	C1	C4	H14	115.635
C2	C9	C7	108.539	C2	C9	H17	126.229
C2	C10	C8	108.539	C2	C10	H18	126.229
C3	C1	C4	129.849	C3	C1	H11	115.075
C3	C5	C7	129.070	C3	C5	H15	115.610
C4	C1	H11	115.075	C4	C6	C8	129.070
C4	C6	H16	115.610	C5	C3	H13	115.689
C5	C7	C8	127.329	C5	C7	C9	126.166
C6	C4	H14	115.689	C6	C8	C7	127.329
C6	C8	C10	126.166	C7	C5	H15	115.320
C7	C8	C10	106.505	C7	C9	H17	125.232
C8	C6	H16	115.320	C8	C7	C9	106.505
C8	C10	H18	125.232	C9	C2	C10	109.914
C9	C2	H12	125.043	C10	C2	H12	125.043

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.169
2	C	-0.193
3	C	-0.211
4	C	-0.211
5	C	-0.180
6	C	-0.180
7	C	0.028
8	C	0.028
9	C	-0.232
10	C	-0.232
11	H	0.199
12	H	0.190
13	H	0.195
14	H	0.195
15	H	0.199
16	H	0.199
17	H	0.186
18	H	0.186

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	-1.046	1.046
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.330	0.000	0.000
y	0.000	-50.914	0.000
z	0.000	0.000	-51.689

Traceless
	x	y	z
x	-13.029	0.000	0.000
y	0.000	7.096	0.000
z	0.000	0.000	5.932

Polar
3z²-r²	11.865
x²-y²	-13.417
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	6.286	0.000	0.000
y	0.000	17.936	0.000
z	0.000	0.000	26.957

<r²> (average value of r²) Å²

<r²>	366.073
(<r²>)^1/2	19.133

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B3LYP/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: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)