CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-385.975204
Energy at 298.15K	-385.983358
HF Energy	-385.975204
Nuclear repulsion energy	455.031107

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3118	8.25
2	A₁	3196	3092	6.12
3	A₁	3169	3066	18.37
4	A₁	3141	3039	5.70
5	A₁	3131	3029	0.20
6	A₁	1629	1576	63.52
7	A₁	1580	1529	4.40
8	A₁	1487	1439	14.86
9	A₁	1421	1375	97.12
10	A₁	1300	1257	5.21
11	A₁	1244	1204	0.47
12	A₁	1081	1046	6.69
13	A₁	962	931	3.74
14	A₁	920	890	2.88
15	A₁	835	807	6.61
16	A₁	681	659	1.20
17	A₁	413	399	1.64
18	A₂	1003	970	0.00
19	A₂	886	857	0.00
20	A₂	806	779	0.00
21	A₂	731	708	0.00
22	A₂	430	416	0.00
23	A₂	163	158	0.00
24	B₁	1022	989	0.00
25	B₁	985	953	5.55
26	B₁	946	916	0.08
27	B₁	791	765	115.84
28	B₁	745	721	2.60
29	B₁	615	595	0.88
30	B₁	576	557	10.57
31	B₁	323	313	10.80
32	B₁	171	165	2.00
33	B₂	3214	3110	10.72
34	B₂	3160	3058	27.07
35	B₂	3133	3031	11.83
36	B₂	1641	1588	5.15
37	B₂	1527	1478	7.48
38	B₂	1492	1444	7.73
39	B₂	1430	1384	0.01
40	B₂	1339	1295	1.32
41	B₂	1324	1281	2.28
42	B₂	1241	1201	7.01
43	B₂	1187	1149	0.32
44	B₂	1065	1031	0.62
45	B₂	1022	989	12.25
46	B₂	746	722	0.38
47	B₂	499	483	1.76
48	B₂	339	328	0.95

Unscaled Zero Point Vibrational Energy (zpe) 31981.9 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 30942.5 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.09565	0.04205	0.02921

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.495
C2	0.000	2.701
C3	1.262	-1.905
C4	-1.262	-1.905
C5	1.589	-0.551
C6	-1.589	-0.551
C7	0.747	0.552
C8	-0.747	0.552
C9	1.146	1.896
C10	-1.146	1.896
H11	0.000	-3.579
H12	0.000	3.781
H13	2.099	-2.591
H14	-2.099	-2.591
H15	2.651	-0.322
H16	-2.651	-0.322
H17	2.168	2.242
H18	-2.168	2.242

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1953	1.3930	1.3930	2.5109	2.5109	3.1367	3.1367	4.5379	4.5379	1.0844	6.2756	2.1016	2.1016	3.4270	3.4270	5.2089	5.2089
C2	5.1953		4.7752	4.7752	3.6192	3.6192	2.2750	2.2750	1.4005	1.4005	6.2797	1.0804	5.6932	5.6932	4.0204	4.0204	2.2163	2.2163
C3	1.3930	4.7752		2.5239	1.3929	3.1565	2.5099	3.1734	3.8026	4.4995	2.0966	5.8241	1.0829	3.4308	2.1053	4.2204	4.2442	5.3812
C4	1.3930	4.7752	2.5239		3.1565	1.3929	3.1734	2.5099	4.4995	3.8026	2.0966	5.8241	3.4308	1.0829	4.2204	2.1053	5.3812	4.2442
C5	2.5109	3.6192	1.3929	3.1565		3.1788	1.3875	2.5836	2.4867	3.6703	3.4200	4.6142	2.1032	4.2156	1.0854	4.2461	2.8517	4.6816
C6	2.5109	3.6192	3.1565	1.3929	3.1788		2.5836	1.3875	3.6703	2.4867	3.4200	4.6142	4.2156	2.1032	4.2461	1.0854	4.6816	2.8517
C7	3.1367	2.2750	2.5099	3.1734	1.3875	2.5836		1.4942	1.4023	2.3221	4.1978	3.3145	3.4217	4.2405	2.0945	3.5083	2.2079	3.3696
C8	3.1367	2.2750	3.1734	2.5099	2.5836	1.3875	1.4942		2.3221	1.4023	4.1978	3.3145	4.2405	3.4217	3.5083	2.0945	3.3696	2.2079
C9	4.5379	1.4005	3.8026	4.4995	2.4867	3.6703	1.4023	2.3221		2.2926	5.5938	2.2061	4.5875	5.5382	2.6803	4.3974	1.0787	3.3324
C10	4.5379	1.4005	4.4995	3.8026	3.6703	2.4867	2.3221	1.4023	2.2926		5.5938	2.2061	5.5382	4.5875	4.3974	2.6803	3.3324	1.0787
H11	1.0844	6.2797	2.0966	2.0966	3.4200	3.4200	4.1978	4.1978	5.5938	5.5938		7.3600	2.3202	2.3202	4.1990	4.1990	6.2113	6.2113
H12	6.2756	1.0804	5.8241	5.8241	4.6142	4.6142	3.3145	3.3145	2.2061	2.2061	7.3600		6.7093	6.7093	4.8850	4.8850	2.6592	2.6592
H13	2.1016	5.6932	1.0829	3.4308	2.1032	4.2156	3.4217	4.2405	4.5875	5.5382	2.3202	6.7093		4.1988	2.3349	5.2641	4.8333	6.4474
H14	2.1016	5.6932	3.4308	1.0829	4.2156	2.1032	4.2405	3.4217	5.5382	4.5875	2.3202	6.7093	4.1988		5.2641	2.3349	6.4474	4.8333
H15	3.4270	4.0204	2.1053	4.2204	1.0854	4.2461	2.0945	3.5083	2.6803	4.3974	4.1990	4.8850	2.3349	5.2641		5.3010	2.6088	5.4584
H16	3.4270	4.0204	4.2204	2.1053	4.2461	1.0854	3.5083	2.0945	4.3974	2.6803	4.1990	4.8850	5.2641	2.3349	5.3010		5.4584	2.6088
H17	5.2089	2.2163	4.2442	5.3812	2.8517	4.6816	2.2079	3.3696	1.0787	3.3324	6.2113	2.6592	4.8333	6.4474	2.6088	5.4584		4.3364
H18	5.2089	2.2163	5.3812	4.2442	4.6816	2.8517	3.3696	2.2079	3.3324	1.0787	6.2113	2.6592	6.4474	4.8333	5.4584	2.6088	4.3364

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.649	C1	C3	H13	115.602
C1	C4	C6	128.649	C1	C4	H14	115.602
C2	C9	C7	108.527	C2	C9	H17	126.258
C2	C10	C8	108.527	C2	C10	H18	126.258
C3	C1	C4	129.894	C3	C1	H11	115.053
C3	C5	C7	129.027	C3	C5	H15	115.749
C4	C1	H11	115.053	C4	C6	C8	129.027
C4	C6	H16	115.749	C5	C3	H13	115.749
C5	C7	C8	127.377	C5	C7	C9	126.085
C6	C4	H14	115.749	C6	C8	C7	127.377
C6	C8	C10	126.085	C7	C5	H15	115.224
C7	C8	C10	106.538	C7	C9	H17	125.216
C8	C6	H16	115.224	C8	C7	C9	106.538
C8	C10	H18	125.216	C9	C2	C10	109.870
C9	C2	H12	125.065	C10	C2	H12	125.065

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.165
2	C	-0.515
3	C	-0.181
4	C	-0.181
5	C	-0.741
6	C	-0.741
7	C	1.387
8	C	1.387
9	C	-1.177
10	C	-1.177
11	H	0.223
12	H	0.442
13	H	0.194
14	H	0.194
15	H	0.111
16	H	0.111
17	H	0.414
18	H	0.414

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	-1.022	1.022
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.255	0.000	0.000
y	0.000	-52.100	0.000
z	0.000	0.000	-53.036

Traceless
	x	y	z
x	-11.687	0.000	0.000
y	0.000	6.546	0.000
z	0.000	0.000	5.141

Polar
3z²-r²	10.283
x²-y²	-12.155
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	9.949	0.000	0.000
y	0.000	19.519	0.000
z	0.000	0.000	29.024

<r²> (average value of r²) Å²

<r²>	365.029
(<r²>)^1/2	19.106

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)