CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-385.838184
Energy at 298.15K	-385.846247
HF Energy	-385.838184
Nuclear repulsion energy	453.341768

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3108	16.76
2	A₁	3217	3082	8.18
3	A₁	3187	3053	31.02
4	A₁	3159	3026	9.15
5	A₁	3149	3017	0.14
6	A₁	1650	1581	55.82
7	A₁	1599	1532	5.29
8	A₁	1507	1443	19.10
9	A₁	1437	1377	84.25
10	A₁	1314	1259	0.83
11	A₁	1254	1202	0.57
12	A₁	1092	1046	5.47
13	A₁	970	929	1.32
14	A₁	916	877	2.31
15	A₁	832	797	5.24
16	A₁	683	654	0.96
17	A₁	413	396	1.31
18	A₂	996	954	0.00
19	A₂	882	845	0.00
20	A₂	797	764	0.00
21	A₂	732	701	0.00
22	A₂	432	413	0.00
23	A₂	167	160	0.00
24	B₁	1007	964	0.08
25	B₁	980	939	5.51
26	B₁	936	897	0.06
27	B₁	786	753	91.62
28	B₁	746	715	2.66
29	B₁	611	585	1.56
30	B₁	576	551	5.30
31	B₁	324	310	6.36
32	B₁	173	165	1.11
33	B₂	3235	3099	16.22
34	B₂	3178	3045	40.58
35	B₂	3151	3019	15.86
36	B₂	1661	1592	2.91
37	B₂	1552	1487	8.52
38	B₂	1505	1442	6.82
39	B₂	1445	1384	0.08
40	B₂	1347	1291	1.44
41	B₂	1334	1278	2.29
42	B₂	1254	1201	5.81
43	B₂	1198	1147	0.51
44	B₂	1072	1027	0.18
45	B₂	1041	997	13.14
46	B₂	750	719	0.46
47	B₂	499	478	1.59
48	B₂	338	324	0.68

Unscaled Zero Point Vibrational Energy (zpe) 32163.4 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 30812.6 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/6-31G*

A	B	C
0.09496	0.04173	0.02899

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.504
C2	0.000	2.708
C3	1.266	-1.911
C4	-1.266	-1.911
C5	1.594	-0.552
C6	-1.594	-0.552
C7	0.750	0.555
C8	-0.750	0.555
C9	1.150	1.902
C10	-1.150	1.902
H11	0.000	-3.593
H12	0.000	3.793
H13	2.109	-2.599
H14	-2.109	-2.599
H15	2.660	-0.324
H16	-2.660	-0.324
H17	2.177	2.249
H18	-2.177	2.249

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2122	1.3982	1.3982	2.5204	2.5204	3.1492	3.1492	4.5536	4.5536	1.0891	6.2972	2.1110	2.1110	3.4394	3.4394	5.2273	5.2273
C2	5.2122		4.7897	4.7897	3.6292	3.6292	2.2804	2.2804	1.4044	1.4044	6.3013	1.0851	5.7109	5.7109	4.0340	4.0340	2.2249	2.2249
C3	1.3982	4.7897		2.5325	1.3982	3.1671	2.5192	3.1852	3.8149	4.5143	2.1053	5.8432	1.0878	3.4445	2.1124	4.2352	4.2581	5.3998
C4	1.3982	4.7897	2.5325		3.1671	1.3982	3.1852	2.5192	4.5143	3.8149	2.1053	5.8432	3.4445	1.0878	4.2352	2.1124	5.3998	4.2581
C5	2.5204	3.6292	1.3982	3.1671		3.1889	1.3920	2.5925	2.4940	3.6816	3.4337	4.6286	2.1107	4.2314	1.0901	4.2610	2.8604	4.6974
C6	2.5204	3.6292	3.1671	1.3982	3.1889		2.5925	1.3920	3.6816	2.4940	3.4337	4.6286	4.2314	2.1107	4.2610	1.0901	4.6974	2.8604
C7	3.1492	2.2804	2.5192	3.1852	1.3920	2.5925		1.5001	1.4055	2.3293	4.2150	3.3243	3.4340	4.2567	2.1028	3.5219	2.2147	3.3817
C8	3.1492	2.2804	3.1852	2.5192	2.5925	1.3920	1.5001		2.3293	1.4055	4.2150	3.3243	4.2567	3.4340	3.5219	2.1028	3.3817	2.2147
C9	4.5536	1.4044	3.8149	4.5143	2.4940	3.6816	1.4055	2.3293		2.3001	5.6142	2.2134	4.6021	5.5570	2.6902	4.4131	1.0837	3.3449
C10	4.5536	1.4044	4.5143	3.8149	3.6816	2.4940	2.3293	1.4055	2.3001		5.6142	2.2134	5.5570	4.6021	4.4131	2.6902	3.3449	1.0837
H11	1.0891	6.3013	2.1053	2.1053	3.4337	3.4337	4.2150	4.2150	5.6142	5.6142		7.3864	2.3313	2.3313	4.2147	4.2147	6.2340	6.2340
H12	6.2972	1.0851	5.8432	5.8432	4.6286	4.6286	3.3243	3.3243	2.2134	2.2134	7.3864		6.7312	6.7312	4.9022	4.9022	2.6693	2.6693
H13	2.1110	5.7109	1.0878	3.4445	2.1107	4.2314	3.4340	4.2567	4.6021	5.5570	2.3313	6.7312		4.2177	2.3409	5.2840	4.8481	6.4704
H14	2.1110	5.7109	3.4445	1.0878	4.2314	2.1107	4.2567	3.4340	5.5570	4.6021	2.3313	6.7312	4.2177		5.2840	2.3409	6.4704	4.8481
H15	3.4394	4.0340	2.1124	4.2352	1.0901	4.2610	2.1028	3.5219	2.6902	4.4131	4.2147	4.9022	2.3409	5.2840		5.3208	2.6177	5.4789
H16	3.4394	4.0340	4.2352	2.1124	4.2610	1.0901	3.5219	2.1028	4.4131	2.6902	4.2147	4.9022	5.2840	2.3409	5.3208		5.4789	2.6177
H17	5.2273	2.2249	4.2581	5.3998	2.8604	4.6974	2.2147	3.3817	1.0837	3.3449	6.2340	2.6693	4.8481	6.4704	2.6177	5.4789		4.3537
H18	5.2273	2.2249	5.3998	4.2581	4.6974	2.8604	3.3817	2.2147	3.3449	1.0837	6.2340	2.6693	6.4704	4.8481	5.4789	2.6177	4.3537

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.665	C1	C3	H13	115.678
C1	C4	C6	128.665	C1	C4	H14	115.678
C2	C9	C7	108.496	C2	C9	H17	126.325
C2	C10	C8	108.496	C2	C10	H18	126.325
C3	C1	C4	129.821	C3	C1	H11	115.089
C3	C5	C7	129.080	C3	C5	H15	115.640
C4	C1	H11	115.089	C4	C6	C8	129.080
C4	C6	H16	115.640	C5	C3	H13	115.658
C5	C7	C8	127.344	C5	C7	C9	126.122
C6	C4	H14	115.658	C6	C8	C7	127.344
C6	C8	C10	126.122	C7	C5	H15	115.280
C7	C8	C10	106.534	C7	C9	H17	125.178
C8	C6	H16	115.280	C8	C7	C9	106.534
C8	C10	H18	125.178	C9	C2	C10	109.940
C9	C2	H12	125.030	C10	C2	H12	125.030

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.107
2	C	-0.144
3	C	-0.145
4	C	-0.145
5	C	-0.174
6	C	-0.174
7	C	0.117
8	C	0.117
9	C	-0.198
10	C	-0.198
11	H	0.136
12	H	0.128
13	H	0.132
14	H	0.132
15	H	0.138
16	H	0.138
17	H	0.123
18	H	0.123

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	-1.061	1.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.331	0.000	0.000
y	0.000	-50.556	0.000
z	0.000	0.000	-51.327

Traceless
	x	y	z
x	-11.389	0.000	0.000
y	0.000	6.273	0.000
z	0.000	0.000	5.116

Polar
3z²-r²	10.232
x²-y²	-11.775
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	4.872	0.000	0.000
y	0.000	17.296	0.000
z	0.000	0.000	26.040

<r²> (average value of r²) Å²

<r²>	366.432
(<r²>)^1/2	19.142

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)