CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-385.916768
Energy at 298.15K	-385.924825
HF Energy	-385.916768
Nuclear repulsion energy	453.981129

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3221	3112	20.29
2	A₁	3194	3086	8.74
3	A₁	3168	3062	35.26
4	A₁	3140	3034	9.76
5	A₁	3130	3024	0.07
6	A₁	1636	1581	58.18
7	A₁	1586	1533	5.99
8	A₁	1494	1443	16.27
9	A₁	1426	1378	93.97
10	A₁	1304	1260	1.71
11	A₁	1248	1206	0.68
12	A₁	1084	1048	7.08
13	A₁	963	930	2.38
14	A₁	918	888	2.30
15	A₁	835	807	6.05
16	A₁	680	657	1.03
17	A₁	413	399	1.38
18	A₂	983	950	0.00
19	A₂	871	841	0.00
20	A₂	783	757	0.00
21	A₂	722	697	0.00
22	A₂	429	415	0.00
23	A₂	163	158	0.00
24	B₁	996	962	0.07
25	B₁	968	936	6.04
26	B₁	924	893	0.27
27	B₁	774	748	127.47
28	B₁	735	710	0.83
29	B₁	611	591	1.20
30	B₁	574	555	10.46
31	B₁	320	309	10.86
32	B₁	171	165	2.09
33	B₂	3211	3103	20.91
34	B₂	3159	3052	48.61
35	B₂	3133	3027	15.73
36	B₂	1649	1593	3.22
37	B₂	1536	1484	9.13
38	B₂	1496	1445	9.05
39	B₂	1433	1385	0.14
40	B₂	1341	1295	1.22
41	B₂	1330	1285	2.74
42	B₂	1244	1202	6.98
43	B₂	1189	1149	0.37
44	B₂	1067	1031	0.61
45	B₂	1024	990	13.26
46	B₂	746	721	0.44
47	B₂	499	483	1.84
48	B₂	340	328	0.79

Unscaled Zero Point Vibrational Energy (zpe) 31928.9 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 30852.9 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/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 B3LYPultrafine/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	2.1072	2.1072	3.4335	3.4335	5.2206	5.2206
C2	5.2047		4.7833	4.7833	3.6250	3.6250	2.2784	2.2784	1.4027	1.4027	6.2924	1.0836	5.7039	5.7039	4.0301	4.0301	2.2212	2.2212
C3	1.3955	4.7833		2.5280	1.3958	3.1620	2.5148	3.1802	3.8096	4.5077	2.1017	5.8354	1.0865	3.4385	2.1089	4.2287	4.2536	5.3928
C4	1.3955	4.7833	2.5280		3.1620	1.3958	3.1802	2.5148	4.5077	3.8096	2.1017	5.8354	3.4385	1.0865	4.2287	2.1089	5.3928	4.2536
C5	2.5159	3.6250	1.3958	3.1620		3.1843	1.3896	2.5892	2.4910	3.6768	3.4280	4.6230	2.1080	4.2248	1.0888	4.2553	2.8583	4.6917
C6	2.5159	3.6250	3.1620	1.3958	3.1843		2.5892	1.3896	3.6768	2.4910	3.4280	4.6230	4.2248	2.1080	4.2553	1.0888	4.6917	2.8583
C7	3.1437	2.2784	2.5148	3.1802	1.3896	2.5892		1.4989	1.4041	2.3268	4.2081	3.3209	3.4289	4.2506	2.1002	3.5180	2.2127	3.3781
C8	3.1437	2.2784	3.1802	2.5148	2.5892	1.3896	1.4989		2.3268	1.4041	4.2081	3.3209	4.2506	3.4289	3.5180	2.1002	3.3781	2.2127
C9	4.5467	1.4027	3.8096	4.5077	2.4910	3.6768	1.4041	2.3268		2.2967	5.6059	2.2107	4.5965	5.5495	2.6880	4.4080	1.0824	3.3399
C10	4.5467	1.4027	4.5077	3.8096	3.6768	2.4910	2.3268	1.4041	2.2967		5.6059	2.2107	5.5495	4.5965	4.4080	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	4.2075	4.2075	6.2261	6.2261
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	2.6647	2.6647
H13	2.1072	5.7039	1.0865	3.4385	2.1080	4.2248	3.4289	4.2506	4.5965	5.5495	2.3266	6.7229		4.2099	2.3374	5.2759	4.8437	6.4623
H14	2.1072	5.7039	3.4385	1.0865	4.2248	2.1080	4.2506	3.4289	5.5495	4.5965	2.3266	6.7229	4.2099		5.2759	2.3374	6.4623	4.8437
H15	3.4335	4.0301	2.1089	4.2287	1.0888	4.2553	2.1002	3.5180	2.6880	4.4080	4.2075	4.8972	2.3374	5.2759		5.3142	2.6171	5.4726
H16	3.4335	4.0301	4.2287	2.1089	4.2553	1.0888	3.5180	2.1002	4.4080	2.6880	4.2075	4.8972	5.2759	2.3374	5.3142		5.4726	2.6171
H17	5.2206	2.2212	4.2536	5.3928	2.8583	4.6917	2.2127	3.3781	1.0824	3.3399	6.2261	2.6647	4.8437	6.4623	2.6171	5.4726		4.3469
H18	5.2206	2.2212	5.3928	4.2536	4.6917	2.8583	3.3781	2.2127	3.3399	1.0824	6.2261	2.6647	6.4623	4.8437	5.4726	2.6171	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	128.672	C1	C3	H13	115.637
C1	C4	C6	128.672	C1	C4	H14	115.637
C2	C9	C7	108.539	C2	C9	H17	126.235
C2	C10	C8	108.539	C2	C10	H18	126.235
C3	C1	C4	129.851	C3	C1	H11	115.075
C3	C5	C7	129.073	C3	C5	H15	115.607
C4	C1	H11	115.075	C4	C6	C8	129.073
C4	C6	H16	115.607	C5	C3	H13	115.691
C5	C7	C8	127.330	C5	C7	C9	126.164
C6	C4	H14	115.691	C6	C8	C7	127.330
C6	C8	C10	126.164	C7	C5	H15	115.321
C7	C8	C10	106.506	C7	C9	H17	125.227
C8	C6	H16	115.321	C8	C7	C9	106.506
C8	C10	H18	125.227	C9	C2	C10	109.911
C9	C2	H12	125.044	C10	C2	H12	125.044

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/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	-50.912	0.000
z	0.000	0.000	-51.689

Traceless
	x	y	z
x	-13.030	0.000	0.000
y	0.000	7.098	0.000
z	0.000	0.000	5.932

Polar
3z²-r²	11.864
x²-y²	-13.418
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	6.285	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>	366.071
(<r²>)^1/2	19.133

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)