CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-385.971460
Energy at 298.15K	-385.979612
HF Energy	-385.971460
Nuclear repulsion energy	455.066245

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	3117	10.49
2	A₁	3198	3091	6.63
3	A₁	3169	3063	21.62
4	A₁	3141	3036	6.62
5	A₁	3131	3026	0.14
6	A₁	1631	1576	59.68
7	A₁	1582	1530	5.95
8	A₁	1490	1440	15.79
9	A₁	1422	1374	93.84
10	A₁	1302	1258	3.16
11	A₁	1245	1204	0.50
12	A₁	1084	1047	6.43
13	A₁	963	931	2.81
14	A₁	920	889	2.64
15	A₁	834	806	6.20
16	A₁	681	658	1.14
17	A₁	413	399	1.51
18	A₂	999	966	0.00
19	A₂	881	852	0.00
20	A₂	801	774	0.00
21	A₂	732	707	0.00
22	A₂	432	418	0.00
23	A₂	164	159	0.00
24	B₁	1016	982	0.07
25	B₁	982	949	5.48
26	B₁	942	911	0.05
27	B₁	787	761	110.38
28	B₁	744	720	2.72
29	B₁	615	595	1.04
30	B₁	577	558	9.28
31	B₁	323	312	9.57
32	B₁	171	165	1.75
33	B₂	3216	3108	12.40
34	B₂	3161	3055	30.99
35	B₂	3133	3028	13.06
36	B₂	1644	1589	3.76
37	B₂	1531	1480	8.50
38	B₂	1493	1443	8.30
39	B₂	1432	1384	0.03
40	B₂	1339	1295	1.42
41	B₂	1325	1281	2.34
42	B₂	1244	1202	6.67
43	B₂	1188	1149	0.38
44	B₂	1066	1031	0.57
45	B₂	1024	990	12.87
46	B₂	747	722	0.40
47	B₂	499	483	1.71
48	B₂	339	328	0.82

Unscaled Zero Point Vibrational Energy (zpe) 31988.2 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 30919.8 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 B3LYP/cc-pVTZ

A	B	C
0.09567	0.04205	0.02921

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.493
C2	0.000	2.699
C3	1.261	-1.904
C4	-1.261	-1.904
C5	1.589	-0.550
C6	-1.589	-0.550
C7	0.748	0.552
C8	-0.748	0.552
C9	1.146	1.895
C10	-1.146	1.895
H11	0.000	-3.578
H12	0.000	3.779
H13	2.099	-2.590
H14	-2.099	-2.590
H15	2.650	-0.323
H16	-2.650	-0.323
H17	2.168	2.240
H18	-2.168	2.240

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1922	1.3922	1.3922	2.5102	2.5102	3.1355	3.1355	4.5357	4.5357	1.0845	6.2722	2.1014	2.1014	3.4257	3.4257	5.2065	5.2065
C2	5.1922		4.7720	4.7720	3.6166	3.6166	2.2735	2.2735	1.3996	1.3996	6.2766	1.0801	5.6899	5.6899	4.0195	4.0195	2.2160	2.2160
C3	1.3922	4.7720		2.5222	1.3926	3.1551	2.5084	3.1723	3.8004	4.4971	2.0961	5.8207	1.0832	3.4296	2.1044	4.2188	4.2419	5.3786
C4	1.3922	4.7720	2.5222		3.1551	1.3926	3.1723	2.5084	4.4971	3.8004	2.0961	5.8207	3.4296	1.0832	4.2188	2.1044	5.3786	4.2419
C5	2.5102	3.6166	1.3926	3.1551		3.1779	1.3862	2.5834	2.4851	3.6686	3.4193	4.6114	2.1025	4.2145	1.0856	4.2455	2.8498	4.6798
C6	2.5102	3.6166	3.1551	1.3926	3.1779		2.5834	1.3862	3.6686	2.4851	3.4193	4.6114	4.2145	2.1025	4.2455	1.0856	4.6798	2.8498
C7	3.1355	2.2735	2.5084	3.1723	1.3862	2.5834		1.4954	1.4012	2.3218	4.1967	3.3126	3.4199	4.2395	2.0942	3.5090	2.2064	3.3693
C8	3.1355	2.2735	3.1723	2.5084	2.5834	1.3862	1.4954		2.3218	1.4012	4.1967	3.3126	4.2395	3.4199	3.5090	2.0942	3.3693	2.2064
C9	4.5357	1.3996	3.8004	4.4971	2.4851	3.6686	1.4012	2.3218		2.2918	5.5917	2.2049	4.5851	5.5358	2.6803	4.3969	1.0788	3.3318
C10	4.5357	1.3996	4.4971	3.8004	3.6686	2.4851	2.3218	1.4012	2.2918		5.5917	2.2049	5.5358	4.5851	4.3969	2.6803	3.3318	1.0788
H11	1.0845	6.2766	2.0961	2.0961	3.4193	3.4193	4.1967	4.1967	5.5917	5.5917		7.3567	2.3201	2.3201	4.1975	4.1975	6.2089	6.2089
H12	6.2722	1.0801	5.8207	5.8207	4.6114	4.6114	3.3126	3.3126	2.2049	2.2049	7.3567		6.7057	6.7057	4.8837	4.8837	2.6585	2.6585
H13	2.1014	5.6899	1.0832	3.4296	2.1025	4.2145	3.4199	4.2395	4.5851	5.5358	2.3201	6.7057		4.1983	2.3329	5.2628	4.8305	6.4450
H14	2.1014	5.6899	3.4296	1.0832	4.2145	2.1025	4.2395	3.4199	5.5358	4.5851	2.3201	6.7057	4.1983		5.2628	2.3329	6.4450	4.8305
H15	3.4257	4.0195	2.1044	4.2188	1.0856	4.2455	2.0942	3.5090	2.6803	4.3969	4.1975	4.8837	2.3329	5.2628		5.3010	2.6083	5.4578
H16	3.4257	4.0195	4.2188	2.1044	4.2455	1.0856	3.5090	2.0942	4.3969	2.6803	4.1975	4.8837	5.2628	2.3329	5.3010		5.4578	2.6083
H17	5.2065	2.2160	4.2419	5.3786	2.8498	4.6798	2.2064	3.3693	1.0788	3.3318	6.2089	2.6585	4.8305	6.4450	2.6083	5.4578		4.3360
H18	5.2065	2.2160	5.3786	4.2419	4.6798	2.8498	3.3693	2.2064	3.3318	1.0788	6.2089	2.6585	6.4450	4.8305	5.4578	2.6083	4.3360

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.682	C1	C3	H13	115.623
C1	C4	C6	128.682	C1	C4	H14	115.623
C2	C9	C7	108.533	C2	C9	H17	126.301
C2	C10	C8	108.533	C2	C10	H18	126.301
C3	C1	C4	129.868	C3	C1	H11	115.066
C3	C5	C7	129.022	C3	C5	H15	115.691
C4	C1	H11	115.066	C4	C6	C8	129.022
C4	C6	H16	115.691	C5	C3	H13	115.694
C5	C7	C8	127.361	C5	C7	C9	126.129
C6	C4	H14	115.694	C6	C8	C7	127.361
C6	C8	C10	126.129	C7	C5	H15	115.286
C7	C8	C10	106.510	C7	C9	H17	125.166
C8	C6	H16	115.286	C8	C7	C9	106.510
C8	C10	H18	125.166	C9	C2	C10	109.914
C9	C2	H12	125.043	C10	C2	H12	125.043

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.074
2	C	-0.095
3	C	-0.125
4	C	-0.125
5	C	-0.093
6	C	-0.093
7	C	0.118
8	C	0.118
9	C	-0.229
10	C	-0.229
11	H	0.106
12	H	0.113
13	H	0.099
14	H	0.099
15	H	0.104
16	H	0.104
17	H	0.101
18	H	0.101

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	-1.015	1.015
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.796	0.000	0.000
y	0.000	-51.623	0.000
z	0.000	0.000	-52.456

Traceless
	x	y	z
x	-11.757	0.000	0.000
y	0.000	6.503	0.000
z	0.000	0.000	5.253

Polar
3z²-r²	10.507
x²-y²	-12.174
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	7.678	0.000	0.000
y	0.000	18.573	0.000
z	0.000	0.000	27.752

<r²> (average value of r²) Å²

<r²>	364.668
(<r²>)^1/2	19.096

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B3LYP/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: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)