CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-385.861882
Energy at 298.15K	-385.870017
HF Energy	-385.861882
Nuclear repulsion energy	452.461315

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3136	10.65
2	A₁	3205	3108	7.28
3	A₁	3179	3084	22.01
4	A₁	3151	3056	7.47
5	A₁	3141	3046	0.15
6	A₁	1647	1598	60.15
7	A₁	1582	1535	6.93
8	A₁	1487	1442	28.47
9	A₁	1421	1378	75.91
10	A₁	1302	1263	0.71
11	A₁	1238	1200	0.29
12	A₁	1073	1041	7.04
13	A₁	965	936	2.09
14	A₁	910	883	2.19
15	A₁	830	805	5.44
16	A₁	682	662	0.96
17	A₁	411	399	1.33
18	A₂	1001	971	0.00
19	A₂	883	857	0.00
20	A₂	805	780	0.00
21	A₂	740	718	0.00
22	A₂	432	419	0.00
23	A₂	167	162	0.00
24	B₁	1017	986	0.00
25	B₁	983	953	3.62
26	B₁	945	917	0.03
27	B₁	789	765	79.88
28	B₁	746	724	2.60
29	B₁	613	595	1.42
30	B₁	576	559	6.92
31	B₁	326	316	7.70
32	B₁	172	167	1.19
33	B₂	3223	3126	12.86
34	B₂	3171	3075	31.77
35	B₂	3143	3048	12.85
36	B₂	1650	1601	3.99
37	B₂	1545	1498	8.57
38	B₂	1482	1438	6.43
39	B₂	1424	1381	0.57
40	B₂	1331	1291	0.80
41	B₂	1311	1272	3.55
42	B₂	1231	1195	7.44
43	B₂	1182	1147	0.18
44	B₂	1060	1029	0.03
45	B₂	1022	992	13.10
46	B₂	746	724	0.34
47	B₂	498	483	1.73
48	B₂	337	327	0.70

Unscaled Zero Point Vibrational Energy (zpe) 32002.4 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 31042.4 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 B3LYP/cc-pVDZ

A	B	C
0.09462	0.04159	0.02889

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.507
C2	0.000	2.713
C3	1.268	-1.914
C4	-1.268	-1.914
C5	1.597	-0.553
C6	-1.597	-0.553
C7	0.750	0.555
C8	-0.750	0.555
C9	1.152	1.905
C10	-1.152	1.905
H11	0.000	-3.602
H12	0.000	3.804
H13	2.115	-2.606
H14	-2.115	-2.606
H15	2.668	-0.322
H16	-2.668	-0.322
H17	2.185	2.252
H18	-2.185	2.252

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2208	1.4001	1.4001	2.5239	2.5239	3.1530	3.1530	4.5604	4.5604	1.0950	6.3117	2.1170	2.1170	3.4487	3.4487	5.2369	5.2369
C2	5.2208		4.7981	4.7981	3.6359	3.6359	2.2852	2.2852	1.4073	1.4073	6.3159	1.0909	5.7247	5.7247	4.0417	4.0417	2.2327	2.2327
C3	1.4001	4.7981		2.5363	1.4002	3.1719	2.5227	3.1892	3.8210	4.5215	2.1116	5.8573	1.0936	3.4529	2.1198	4.2459	4.2657	5.4109
C4	1.4001	4.7981	2.5363		3.1719	1.4002	3.1892	2.5227	4.5215	3.8210	2.1116	5.8573	3.4529	1.0936	4.2459	2.1198	5.4109	4.2657
C5	2.5239	3.6359	1.4002	3.1719		3.1939	1.3943	2.5958	2.4981	3.6877	3.4422	4.6407	2.1176	4.2418	1.0958	4.2714	2.8660	4.7083
C6	2.5239	3.6359	3.1719	1.4002	3.1939		2.5958	1.3943	3.6877	2.4981	3.4422	4.6407	4.2418	2.1176	4.2714	1.0958	4.7083	2.8660
C7	3.1530	2.2852	2.5227	3.1892	1.3943	2.5958		1.5010	1.4086	2.3329	4.2246	3.3349	3.4431	4.2665	2.1089	3.5295	2.2219	3.3904
C8	3.1530	2.2852	3.1892	2.5227	2.5958	1.3943	1.5010		2.3329	1.4086	4.2246	3.3349	4.2665	3.4431	3.5295	2.1089	3.3904	2.2219
C9	4.5604	1.4073	3.8210	4.5215	2.4981	3.6877	1.4086	2.3329		2.3040	5.6267	2.2212	4.6131	5.5700	2.6946	4.4222	1.0892	3.3545
C10	4.5604	1.4073	4.5215	3.8210	3.6877	2.4981	2.3329	1.4086	2.3040		5.6267	2.2212	5.5700	4.6131	4.4222	2.6946	3.3545	1.0892
H11	1.0950	6.3159	2.1116	2.1116	3.4422	3.4422	4.2246	4.2246	5.6267	5.6267		7.4067	2.3375	2.3375	4.2282	4.2282	6.2488	6.2488
H12	6.3117	1.0909	5.8573	5.8573	4.6407	4.6407	3.3349	3.3349	2.2212	2.2212	7.4067		6.7505	6.7505	4.9142	4.9142	2.6798	2.6798
H13	2.1170	5.7247	1.0936	3.4529	2.1176	4.2418	3.4431	4.2665	4.6131	5.5700	2.3375	6.7505		4.2293	2.3501	5.3002	4.8590	6.4875
H14	2.1170	5.7247	3.4529	1.0936	4.2418	2.1176	4.2665	3.4431	5.5700	4.6131	2.3375	6.7505	4.2293		5.3002	2.3501	6.4875	4.8590
H15	3.4487	4.0417	2.1198	4.2459	1.0958	4.2714	2.1089	3.5295	2.6946	4.4222	4.2282	4.9142	2.3501	5.3002		5.3364	2.6195	5.4933
H16	3.4487	4.0417	4.2459	2.1198	4.2714	1.0958	3.5295	2.1089	4.4222	2.6946	4.2282	4.9142	5.3002	2.3501	5.3364		5.4933	2.6195
H17	5.2369	2.2327	4.2657	5.4109	2.8660	4.7083	2.2219	3.3904	1.0892	3.3545	6.2488	2.6798	4.8590	6.4875	2.6195	5.4933		4.3691
H18	5.2369	2.2327	5.4109	4.2657	4.7083	2.8660	3.3904	2.2219	3.3545	1.0892	6.2488	2.6798	6.4875	4.8590	5.4933	2.6195	4.3691

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.656	C1	C3	H13	115.647
C1	C4	C6	128.656	C1	C4	H14	115.647
C2	C9	C7	108.493	C2	C9	H17	126.372
C2	C10	C8	108.493	C2	C10	H18	126.372
C3	C1	C4	129.853	C3	C1	H11	115.074
C3	C5	C7	129.039	C3	C5	H15	115.731
C4	C1	H11	115.074	C4	C6	C8	129.039
C4	C6	H16	115.731	C5	C3	H13	115.697
C5	C7	C8	127.379	C5	C7	C9	126.060
C6	C4	H14	115.697	C6	C8	C7	127.379
C6	C8	C10	126.060	C7	C5	H15	115.229
C7	C8	C10	106.562	C7	C9	H17	125.134
C8	C6	H16	115.229	C8	C7	C9	106.562
C8	C10	H18	125.134	C9	C2	C10	109.890
C9	C2	H12	125.055	C10	C2	H12	125.055

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.038
2	C	0.043
3	C	0.031
4	C	0.031
5	C	0.043
6	C	0.043
7	C	0.012
8	C	0.012
9	C	0.000
10	C	0.000
11	H	-0.014
12	H	-0.036
13	H	-0.020
14	H	-0.020
15	H	-0.030
16	H	-0.030
17	H	-0.052
18	H	-0.052

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	-1.048	1.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.164	0.000	0.000
y	0.000	-51.494	0.000
z	0.000	0.000	-52.237

Traceless
	x	y	z
x	-11.299	0.000	0.000
y	0.000	6.206	0.000
z	0.000	0.000	5.092

Polar
3z²-r²	10.184
x²-y²	-11.670
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	5.598	0.000	0.000
y	0.000	18.136	0.000
z	0.000	0.000	27.135

<r²> (average value of r²) Å²

<r²>	368.231
(<r²>)^1/2	19.189

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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All results from a given calculation for C10H8 (Azulene)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)