CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-385.861904
Energy at 298.15K	-385.870040
HF Energy	-385.861904
Nuclear repulsion energy	452.461408

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3135	10.53
2	A₁	3203	3107	7.39
3	A₁	3178	3083	21.99
4	A₁	3149	3055	7.48
5	A₁	3139	3045	0.13
6	A₁	1648	1598	60.32
7	A₁	1582	1535	6.72
8	A₁	1487	1442	28.41
9	A₁	1421	1378	75.99
10	A₁	1302	1263	0.68
11	A₁	1238	1200	0.29
12	A₁	1073	1041	7.04
13	A₁	966	937	2.13
14	A₁	911	883	2.19
15	A₁	831	806	5.42
16	A₁	682	662	0.96
17	A₁	411	399	1.33
18	A₂	1000	970	0.00
19	A₂	883	857	0.00
20	A₂	804	780	0.00
21	A₂	740	718	0.00
22	A₂	432	419	0.00
23	A₂	167	162	0.00
24	B₁	1016	985	0.00
25	B₁	982	952	3.67
26	B₁	944	916	0.03
27	B₁	788	764	79.87
28	B₁	745	723	2.47
29	B₁	613	595	1.40
30	B₁	576	559	6.98
31	B₁	325	316	7.72
32	B₁	172	167	1.21
33	B₂	3222	3126	12.81
34	B₂	3169	3074	31.92
35	B₂	3142	3047	12.68
36	B₂	1650	1601	4.00
37	B₂	1545	1498	8.60
38	B₂	1483	1438	6.40
39	B₂	1424	1381	0.58
40	B₂	1331	1291	0.82
41	B₂	1311	1272	3.51
42	B₂	1231	1194	7.44
43	B₂	1182	1147	0.18
44	B₂	1061	1029	0.03
45	B₂	1022	992	13.05
46	B₂	747	724	0.34
47	B₂	498	483	1.73
48	B₂	338	328	0.71

Unscaled Zero Point Vibrational Energy (zpe) 31997.4 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 31037.5 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/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 B3LYPultrafine/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		5.2209	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	5.2368	5.2368
C2	5.2209		4.7982	4.7982	3.6359	3.6359	2.2852	2.2852	1.4073	1.4073	6.3159	1.0909	5.7248	5.7248	4.0417	4.0417	2.2328	2.2328
C3	1.4001	4.7982		2.5364	1.4002	3.1720	2.5227	3.1892	3.8210	4.5215	2.1116	5.8573	1.0936	3.4530	2.1197	4.2460	4.2656	5.4108
C4	1.4001	4.7982	2.5364		3.1720	1.4002	3.1892	2.5227	4.5215	3.8210	2.1116	5.8573	3.4530	1.0936	4.2460	2.1197	5.4108	4.2656
C5	2.5239	3.6359	1.4002	3.1720		3.1939	1.3943	2.5958	2.4981	3.6877	3.4422	4.6407	2.1177	4.2418	1.0958	4.2713	2.8659	4.7082
C6	2.5239	3.6359	3.1720	1.4002	3.1939		2.5958	1.3943	3.6877	2.4981	3.4422	4.6407	4.2418	2.1177	4.2713	1.0958	4.7082	2.8659
C7	3.1530	2.2852	2.5227	3.1892	1.3943	2.5958		1.5009	1.4086	2.3329	4.2246	3.3349	3.4432	4.2665	2.1089	3.5294	2.2218	3.3903
C8	3.1530	2.2852	3.1892	2.5227	2.5958	1.3943	1.5009		2.3329	1.4086	4.2246	3.3349	4.2665	3.4432	3.5294	2.1089	3.3903	2.2218
C9	4.5604	1.4073	3.8210	4.5215	2.4981	3.6877	1.4086	2.3329		2.3040	5.6267	2.2213	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	2.2213	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	6.2487	6.2487
H12	6.3117	1.0909	5.8573	5.8573	4.6407	4.6407	3.3349	3.3349	2.2213	2.2213	7.4067		6.7505	6.7505	4.9142	4.9142	2.6799	2.6799
H13	2.1170	5.7248	1.0936	3.4530	2.1177	4.2418	3.4432	4.2665	4.6131	5.5700	2.3375	6.7505		4.2294	2.3501	5.3002	4.8589	6.4875
H14	2.1170	5.7248	3.4530	1.0936	4.2418	2.1177	4.2665	3.4432	5.5700	4.6131	2.3375	6.7505	4.2294		5.3002	2.3501	6.4875	4.8589
H15	3.4487	4.0417	2.1197	4.2460	1.0958	4.2713	2.1089	3.5294	2.6946	4.4222	4.2282	4.9142	2.3501	5.3002		5.3363	2.6194	5.4933
H16	3.4487	4.0417	4.2460	2.1197	4.2713	1.0958	3.5294	2.1089	4.4222	2.6946	4.2282	4.9142	5.3002	2.3501	5.3363		5.4933	2.6194
H17	5.2368	2.2328	4.2656	5.4108	2.8659	4.7082	2.2218	3.3903	1.0892	3.3545	6.2487	2.6799	4.8589	6.4875	2.6194	5.4933		4.3691
H18	5.2368	2.2328	5.4108	4.2656	4.7082	2.8659	3.3903	2.2218	3.3545	1.0892	6.2487	2.6799	6.4875	4.8589	5.4933	2.6194	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	128.652	C1	C3	H13	115.648
C1	C4	C6	128.652	C1	C4	H14	115.648
C2	C9	C7	108.493	C2	C9	H17	126.377
C2	C10	C8	108.493	C2	C10	H18	126.377
C3	C1	C4	129.855	C3	C1	H11	115.073
C3	C5	C7	129.042	C3	C5	H15	115.728
C4	C1	H11	115.073	C4	C6	C8	129.042
C4	C6	H16	115.728	C5	C3	H13	115.700
C5	C7	C8	127.379	C5	C7	C9	126.058
C6	C4	H14	115.700	C6	C8	C7	127.379
C6	C8	C10	126.058	C7	C5	H15	115.231
C7	C8	C10	106.563	C7	C9	H17	125.130
C8	C6	H16	115.231	C8	C7	C9	106.563
C8	C10	H18	125.130	C9	C2	C10	109.888
C9	C2	H12	125.056	C10	C2	H12	125.056

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.038
2	C	0.043
3	C	0.030
4	C	0.030
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	-51.493	0.000
z	0.000	0.000	-52.236

Traceless
	x	y	z
x	-11.299	0.000	0.000
y	0.000	6.207	0.000
z	0.000	0.000	5.092

Polar
3z²-r²	10.184
x²-y²	-11.671
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>	368.230
(<r²>)^1/2	19.189

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B3LYPultrafine/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)