CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-385.572549
Energy at 298.15K	-385.580803
HF Energy	-385.572549
Nuclear repulsion energy	454.308563

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3299	3146	18.16
2	A₁	3268	3116	5.61
3	A₁	3227	3078	29.34
4	A₁	3194	3046	8.93
5	A₁	3184	3037	0.02
6	A₁	1696	1617	65.89
7	A₁	1622	1547	7.22
8	A₁	1524	1453	19.31
9	A₁	1465	1397	90.30
10	A₁	1336	1274	0.33
11	A₁	1281	1222	1.45
12	A₁	1112	1060	6.76
13	A₁	986	940	1.22
14	A₁	938	894	2.14
15	A₁	852	812	5.95
16	A₁	693	661	1.17
17	A₁	417	398	1.25
18	A₂	1037	989	0.00
19	A₂	911	869	0.00
20	A₂	832	793	0.00
21	A₂	737	702	0.00
22	A₂	438	418	0.00
23	A₂	166	159	0.00
24	B₁	1056	1007	0.03
25	B₁	1011	964	8.90
26	B₁	978	932	0.02
27	B₁	812	774	134.02
28	B₁	763	728	4.93
29	B₁	631	601	2.93
30	B₁	590	562	8.73
31	B₁	328	313	10.40
32	B₁	173	165	1.52
33	B₂	3285	3133	13.10
34	B₂	3217	3068	38.04
35	B₂	3186	3039	14.70
36	B₂	1689	1610	2.92
37	B₂	1584	1511	11.15
38	B₂	1529	1458	7.43
39	B₂	1467	1399	0.15
40	B₂	1375	1311	2.45
41	B₂	1355	1293	0.91
42	B₂	1279	1220	7.92
43	B₂	1220	1163	0.48
44	B₂	1092	1041	0.92
45	B₂	1065	1016	15.01
46	B₂	763	728	0.53
47	B₂	509	485	1.90
48	B₂	336	320	0.62

Unscaled Zero Point Vibrational Energy (zpe) 32750.8 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 31234.4 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 B1B95/6-31G

A	B	C
0.09541	0.04189	0.02911

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.499
C2	0.000	2.705
C3	1.263	-1.907
C4	-1.263	-1.907
C5	1.591	-0.551
C6	-1.591	-0.551
C7	0.747	0.552
C8	-0.747	0.552
C9	1.148	1.899
C10	-1.148	1.899
H11	0.000	-3.585
H12	0.000	3.785
H13	2.103	-2.593
H14	-2.103	-2.593
H15	2.654	-0.323
H16	-2.654	-0.323
H17	2.171	2.243
H18	-2.171	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		5.2032	1.3950	1.3950	2.5143	2.5143	3.1410	3.1410	4.5446	4.5446	1.0862	6.2836	2.1053	2.1053	3.4311	3.4311	5.2153	5.2153
C2	5.2032		4.7815	4.7815	3.6238	3.6238	2.2785	2.2785	1.4028	1.4028	6.2894	1.0804	5.7002	5.7002	4.0262	4.0262	2.2194	2.2194
C3	1.3950	4.7815		2.5267	1.3945	3.1596	2.5127	3.1766	3.8073	4.5052	2.1003	5.8305	1.0847	3.4358	2.1072	4.2249	4.2484	5.3870
C4	1.3950	4.7815	2.5267		3.1596	1.3945	3.1766	2.5127	4.5052	3.8073	2.1003	5.8305	3.4358	1.0847	4.2249	2.1072	5.3870	4.2484
C5	2.5143	3.6238	1.3945	3.1596		3.1813	1.3889	2.5855	2.4897	3.6747	3.4251	4.6190	2.1053	4.2207	1.0871	4.2503	2.8544	4.6862
C6	2.5143	3.6238	3.1596	1.3945	3.1813		2.5855	1.3889	3.6747	2.4897	3.4251	4.6190	4.2207	2.1053	4.2503	1.0871	4.6862	2.8544
C7	3.1410	2.2785	2.5127	3.1766	1.3889	2.5855		1.4948	1.4047	2.3250	4.2040	3.3181	3.4253	4.2451	2.0976	3.5119	2.2105	3.3729
C8	3.1410	2.2785	3.1766	2.5127	2.5855	1.3889	1.4948		2.3250	1.4047	4.2040	3.3181	4.2451	3.4253	3.5119	2.0976	3.3729	2.2105
C9	4.5446	1.4028	3.8073	4.5052	2.4897	3.6747	1.4047	2.3250		2.2962	5.6023	2.2083	4.5924	5.5451	2.6839	4.4033	1.0794	3.3368
C10	4.5446	1.4028	4.5052	3.8073	3.6747	2.4897	2.3250	1.4047	2.2962		5.6023	2.2083	5.5451	4.5924	4.4033	2.6839	3.3368	1.0794
H11	1.0862	6.2894	2.1003	2.1003	3.4251	3.4251	4.2040	4.2040	5.6023	5.6023		7.3698	2.3251	2.3251	4.2045	4.2045	6.2194	6.2194
H12	6.2836	1.0804	5.8305	5.8305	4.6190	4.6190	3.3181	3.3181	2.2083	2.2083	7.3698		6.7162	6.7162	4.8908	4.8908	2.6626	2.6626
H13	2.1053	5.7002	1.0847	3.4358	2.1053	4.2207	3.4253	4.2451	4.5924	5.5451	2.3251	6.7162		4.2063	2.3358	5.2706	4.8372	6.4546
H14	2.1053	5.7002	3.4358	1.0847	4.2207	2.1053	4.2451	3.4253	5.5451	4.5924	2.3251	6.7162	4.2063		5.2706	2.3358	6.4546	4.8372
H15	3.4311	4.0262	2.1072	4.2249	1.0871	4.2503	2.0976	3.5119	2.6839	4.4033	4.2045	4.8908	2.3358	5.2706		5.3071	2.6117	5.4647
H16	3.4311	4.0262	4.2249	2.1072	4.2503	1.0871	3.5119	2.0976	4.4033	2.6839	4.2045	4.8908	5.2706	2.3358	5.3071		5.4647	2.6117
H17	5.2153	2.2194	4.2484	5.3870	2.8544	4.6862	2.2105	3.3729	1.0794	3.3368	6.2194	2.6626	4.8372	6.4546	2.6117	5.4647		4.3418
H18	5.2153	2.2194	5.3870	4.2484	4.6862	2.8544	3.3729	2.2105	3.3368	1.0794	6.2194	2.6626	6.4546	4.8372	5.4647	2.6117	4.3418

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.669	C1	C3	H13	115.643
C1	C4	C6	128.669	C1	C4	H14	115.643
C2	C9	C7	108.498	C2	C9	H17	126.302
C2	C10	C8	108.498	C2	C10	H18	126.302
C3	C1	C4	129.812	C3	C1	H11	115.094
C3	C5	C7	129.043	C3	C5	H15	115.684
C4	C1	H11	115.094	C4	C6	C8	129.043
C4	C6	H16	115.684	C5	C3	H13	115.688
C5	C7	C8	127.382	C5	C7	C9	126.046
C6	C4	H14	115.688	C6	C8	C7	127.382
C6	C8	C10	126.046	C7	C5	H15	115.273
C7	C8	C10	106.572	C7	C9	H17	125.200
C8	C6	H16	115.273	C8	C7	C9	106.572
C8	C10	H18	125.200	C9	C2	C10	109.859
C9	C2	H12	125.071	C10	C2	H12	125.071

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.119
2	C	-0.187
3	C	-0.169
4	C	-0.169
5	C	-0.139
6	C	-0.139
7	C	0.008
8	C	0.008
9	C	-0.170
10	C	-0.170
11	H	0.157
12	H	0.156
13	H	0.153
14	H	0.153
15	H	0.161
16	H	0.161
17	H	0.154
18	H	0.154

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	-1.253	1.253
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.051	0.000	0.000
y	0.000	-49.884	0.000
z	0.000	0.000	-50.881

Traceless
	x	y	z
x	-12.669	0.000	0.000
y	0.000	7.082	0.000
z	0.000	0.000	5.587

Polar
3z²-r²	11.173
x²-y²	-13.168
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	4.432	0.000	0.000
y	0.000	16.951	0.000
z	0.000	0.000	25.562

<r²> (average value of r²) Å²

<r²>	364.947
(<r²>)^1/2	19.104

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)