CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-383.625614
Energy at 298.15K	-383.633506
HF Energy	-383.625614
Nuclear repulsion energy	455.161960

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3120	3.38
2	A₁	3153	3095	4.02
3	A₁	3120	3061	10.22
4	A₁	3092	3034	4.41
5	A₁	3080	3023	0.59
6	A₁	1661	1630	48.00
7	A₁	1571	1542	11.33
8	A₁	1477	1449	39.56
9	A₁	1404	1378	36.51
10	A₁	1293	1269	0.96
11	A₁	1208	1186	0.05
12	A₁	1059	1039	8.85
13	A₁	963	945	1.33
14	A₁	884	868	1.30
15	A₁	815	800	3.44
16	A₁	683	670	0.57
17	A₁	398	391	0.86
18	A₂	960	942	0.00
19	A₂	859	843	0.00
20	A₂	776	762	0.00
21	A₂	720	707	0.00
22	A₂	421	413	0.00
23	A₂	162	159	0.00
24	B₁	970	952	0.19
25	B₁	941	923	6.84
26	B₁	906	889	0.05
27	B₁	763	749	92.96
28	B₁	718	705	4.40
29	B₁	600	589	1.32
30	B₁	558	548	7.58
31	B₁	314	308	7.19
32	B₁	166	163	1.44
33	B₂	3171	3111	4.64
34	B₂	3112	3054	15.25
35	B₂	3080	3023	11.34
36	B₂	1649	1618	2.43
37	B₂	1572	1543	8.43
38	B₂	1461	1434	3.10
39	B₂	1412	1386	2.04
40	B₂	1347	1322	2.63
41	B₂	1278	1254	7.03
42	B₂	1227	1204	6.57
43	B₂	1168	1146	0.00
44	B₂	1066	1046	2.20
45	B₂	1029	1010	7.04
46	B₂	750	736	0.02
47	B₂	491	482	1.21
48	B₂	321	315	0.48

Unscaled Zero Point Vibrational Energy (zpe) 31503.4 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 30914.3 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 LSDA/6-31G**

A	B	C
0.09577	0.04215	0.02927

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.491
C2	0.000	2.695
C3	1.261	-1.901
C4	-1.261	-1.901
C5	1.586	-0.548
C6	-1.586	-0.548
C7	0.742	0.551
C8	-0.742	0.551
C9	1.145	1.891
C10	-1.145	1.891
H11	0.000	-3.589
H12	0.000	3.789
H13	2.110	-2.594
H14	-2.110	-2.594
H15	2.659	-0.309
H16	-2.659	-0.309
H17	2.182	2.232
H18	-2.182	2.232

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1862	1.3920	1.3920	2.5081	2.5081	3.1311	3.1311	4.5287	4.5287	1.0980	6.2796	2.1128	2.1128	3.4398	3.4398	5.2030	5.2030
C2	5.1862		4.7661	4.7661	3.6100	3.6100	2.2693	2.2693	1.3991	1.3991	6.2842	1.0935	5.6952	5.6952	4.0119	4.0119	2.2307	2.2307
C3	1.3920	4.7661		2.5217	1.3917	3.1520	2.5062	3.1663	3.7936	4.4905	2.1068	5.8278	1.0965	3.4417	2.1190	4.2310	4.2349	5.3795
C4	1.3920	4.7661	2.5217		3.1520	1.3917	3.1663	2.5062	4.4905	3.7936	2.1068	5.8278	3.4417	1.0965	4.2310	2.1190	5.3795	4.2349
C5	2.5081	3.6100	1.3917	3.1520		3.1717	1.3851	2.5745	2.4782	3.6609	3.4298	4.6174	2.1128	4.2249	1.0995	4.2516	2.8434	4.6826
C6	2.5081	3.6100	3.1520	1.3917	3.1717		2.5745	1.3851	3.6609	2.4782	3.4298	4.6174	4.2249	2.1128	4.2516	1.0995	4.6826	2.8434
C7	3.1311	2.2693	2.5062	3.1663	1.3851	2.5745		1.4850	1.3989	2.3145	4.2059	3.3219	3.4299	4.2464	2.1006	3.5085	2.2136	3.3735
C8	3.1311	2.2693	3.1663	2.5062	2.5745	1.3851	1.4850		2.3145	1.3989	4.2059	3.3219	4.2464	3.4299	3.5085	2.1006	3.3735	2.2136
C9	4.5287	1.3991	3.7936	4.4905	2.4782	3.6609	1.3989	2.3145		2.2894	5.5980	2.2165	4.5880	5.5419	2.6705	4.3940	1.0922	3.3444
C10	4.5287	1.3991	4.4905	3.7936	3.6609	2.4782	2.3145	1.3989	2.2894		5.5980	2.2165	5.5419	4.5880	4.3940	2.6705	3.3444	1.0922
H11	1.0980	6.2842	2.1068	2.1068	3.4298	3.4298	4.2059	4.2059	5.5980	5.5980		7.3777	2.3328	2.3328	4.2225	4.2225	6.2168	6.2168
H12	6.2796	1.0935	5.8278	5.8278	4.6174	4.6174	3.3219	3.3219	2.2165	2.2165	7.3777		6.7230	6.7230	4.8848	4.8848	2.6803	2.6803
H13	2.1128	5.6952	1.0965	3.4417	2.1128	4.2249	3.4299	4.2464	4.5880	5.5419	2.3328	6.7230		4.2205	2.3506	5.2887	4.8274	6.4593
H14	2.1128	5.6952	3.4417	1.0965	4.2249	2.1128	4.2464	3.4299	5.5419	4.5880	2.3328	6.7230	4.2205		5.2887	2.3506	6.4593	4.8274
H15	3.4398	4.0119	2.1190	4.2310	1.0995	4.2516	2.1006	3.5085	2.6705	4.3940	4.2225	4.8848	2.3506	5.2887		5.3182	2.5856	5.4677
H16	3.4398	4.0119	4.2310	2.1190	4.2516	1.0995	3.5085	2.1006	4.3940	2.6705	4.2225	4.8848	5.2887	2.3506	5.3182		5.4677	2.5856
H17	5.2030	2.2307	4.2349	5.3795	2.8434	4.6826	2.2136	3.3735	1.0922	3.3444	6.2168	2.6803	4.8274	6.4593	2.5856	5.4677		4.3643
H18	5.2030	2.2307	5.3795	4.2349	4.6826	2.8434	3.3735	2.2136	3.3444	1.0922	6.2168	2.6803	6.4593	4.8274	5.4677	2.5856	4.3643

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.574	C1	C3	H13	115.703
C1	C4	C6	128.574	C1	C4	H14	115.703
C2	C9	C7	108.389	C2	C9	H17	126.676
C2	C10	C8	108.389	C2	C10	H18	126.676
C3	C1	C4	129.859	C3	C1	H11	115.071
C3	C5	C7	128.988	C3	C5	H15	116.054
C4	C1	H11	115.071	C4	C6	C8	128.988
C4	C6	H16	116.054	C5	C3	H13	115.722
C5	C7	C8	127.509	C5	C7	C9	125.781
C6	C4	H14	115.722	C6	C8	C7	127.509
C6	C8	C10	125.781	C7	C5	H15	114.958
C7	C8	C10	106.710	C7	C9	H17	124.935
C8	C6	H16	114.958	C8	C7	C9	106.710
C8	C10	H18	124.935	C9	C2	C10	109.802
C9	C2	H12	125.099	C10	C2	H12	125.099

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.097
2	C	-0.141
3	C	-0.130
4	C	-0.130
5	C	-0.144
6	C	-0.144
7	C	0.094
8	C	0.094
9	C	-0.163
10	C	-0.163
11	H	0.122
12	H	0.114
13	H	0.118
14	H	0.118
15	H	0.119
16	H	0.119
17	H	0.108
18	H	0.108

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	-0.947	0.947
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.296	0.000	0.000
y	0.000	-50.004	0.000
z	0.000	0.000	-50.609

Traceless
	x	y	z
x	-11.990	0.000	0.000
y	0.000	6.449	0.000
z	0.000	0.000	5.541

Polar
3z²-r²	11.082
x²-y²	-12.292
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	5.005	0.000	0.000
y	0.000	17.576	0.000
z	0.000	0.000	26.158

<r²> (average value of r²) Å²

<r²>	363.265
(<r²>)^1/2	19.060

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: LSDA/6-31G**

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: LSDA/6-31G**

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)