CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-385.930868
Energy at 298.15K	-385.938970
HF Energy	-385.930868
Nuclear repulsion energy	454.052250

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3116	12.46
2	A₁	3196	3090	7.38
3	A₁	3168	3063	24.93
4	A₁	3140	3036	7.67
5	A₁	3130	3026	0.10
6	A₁	1633	1578	58.86
7	A₁	1580	1527	6.74
8	A₁	1487	1437	17.98
9	A₁	1421	1373	91.23
10	A₁	1300	1257	1.58
11	A₁	1243	1202	0.60
12	A₁	1081	1045	6.95
13	A₁	961	929	2.37
14	A₁	915	885	2.22
15	A₁	833	806	6.06
16	A₁	680	657	1.03
17	A₁	412	398	1.40
18	A₂	993	960	0.00
19	A₂	875	846	0.00
20	A₂	795	769	0.00
21	A₂	724	700	0.00
22	A₂	429	415	0.00
23	A₂	163	158	0.00
24	B₁	1008	975	0.01
25	B₁	975	943	5.40
26	B₁	940	909	0.17
27	B₁	782	756	116.06
28	B₁	740	716	3.24
29	B₁	612	592	1.22
30	B₁	575	555	10.25
31	B₁	320	310	10.70
32	B₁	170	165	1.85
33	B₂	3214	3107	14.12
34	B₂	3159	3054	35.25
35	B₂	3132	3028	13.83
36	B₂	1643	1589	3.36
37	B₂	1532	1481	8.81
38	B₂	1489	1439	8.87
39	B₂	1428	1380	0.21
40	B₂	1335	1291	1.60
41	B₂	1322	1278	2.46
42	B₂	1238	1197	7.04
43	B₂	1186	1146	0.33
44	B₂	1064	1029	0.63
45	B₂	1022	989	13.38
46	B₂	744	719	0.43
47	B₂	498	482	1.86
48	B₂	338	327	0.78

Unscaled Zero Point Vibrational Energy (zpe) 31922.7 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 30862.9 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 B3LYP/6-311G**

A	B	C
0.09525	0.04186	0.02908

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.499
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	1.149	1.899
C10	-1.149	1.899
H11	0.000	-3.586
H12	0.000	3.787
H13	2.104	-2.596
H14	-2.104	-2.596
H15	2.656	-0.324
H16	-2.656	-0.324
H17	2.173	2.245
H18	-2.173	2.245

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2037	1.3954	1.3954	2.5157	2.5157	3.1430	3.1430	4.5460	4.5460	1.0869	6.2861	2.1061	2.1061	3.4332	3.4332	5.2185	5.2185
C2	5.2037		4.7826	4.7826	3.6246	3.6246	2.2781	2.2781	1.4026	1.4026	6.2905	1.0824	5.7025	5.7025	4.0283	4.0283	2.2206	2.2206
C3	1.3954	4.7826		2.5279	1.3957	3.1620	2.5144	3.1798	3.8091	4.5073	2.1008	5.8335	1.0855	3.4373	2.1089	4.2281	4.2517	5.3909
C4	1.3954	4.7826	2.5279		3.1620	1.3957	3.1798	2.5144	4.5073	3.8091	2.1008	5.8335	3.4373	1.0855	4.2281	2.1089	5.3909	4.2517
C5	2.5157	3.6246	1.3957	3.1620		3.1847	1.3896	2.5892	2.4908	3.6769	3.4269	4.6215	2.1072	4.2238	1.0879	4.2547	2.8566	4.6903
C6	2.5157	3.6246	3.1620	1.3957	3.1847		2.5892	1.3896	3.6769	2.4908	3.4269	4.6215	4.2238	2.1072	4.2547	1.0879	4.6903	2.8566
C7	3.1430	2.2781	2.5144	3.1798	1.3896	2.5892		1.4987	1.4041	2.3268	4.2065	3.3194	3.4278	4.2493	2.0989	3.5167	2.2113	3.3767
C8	3.1430	2.2781	3.1798	2.5144	2.5892	1.3896	1.4987		2.3268	1.4041	4.2065	3.3194	4.2493	3.4278	3.5167	2.0989	3.3767	2.2113
C9	4.5460	1.4026	3.8091	4.5073	2.4908	3.6769	1.4041	2.3268		2.2971	5.6043	2.2096	4.5954	5.5483	2.6864	4.4068	1.0810	3.3392
C10	4.5460	1.4026	4.5073	3.8091	3.6769	2.4908	2.3268	1.4041	2.2971		5.6043	2.2096	5.5483	4.5954	4.4068	2.6864	3.3392	1.0810
H11	1.0869	6.2905	2.1008	2.1008	3.4269	3.4269	4.2065	4.2065	5.6043	5.6043		7.3730	2.3253	2.3253	4.2067	4.2067	6.2231	6.2231
H12	6.2861	1.0824	5.8335	5.8335	4.6215	4.6215	3.3194	3.3194	2.2096	2.2096	7.3730		6.7204	6.7204	4.8944	4.8944	2.6639	2.6639
H13	2.1061	5.7025	1.0855	3.4373	2.1072	4.2238	3.4278	4.2493	4.5954	5.5483	2.3253	6.7204		4.2077	2.3378	5.2744	4.8417	6.4596
H14	2.1061	5.7025	3.4373	1.0855	4.2238	2.1072	4.2493	3.4278	5.5483	4.5954	2.3253	6.7204	4.2077		5.2744	2.3378	6.4596	4.8417
H15	3.4332	4.0283	2.1089	4.2281	1.0879	4.2547	2.0989	3.5167	2.6864	4.4068	4.2067	4.8944	2.3378	5.2744		5.3124	2.6146	5.4700
H16	3.4332	4.0283	4.2281	2.1089	4.2547	1.0879	3.5167	2.0989	4.4068	2.6864	4.2067	4.8944	5.2744	2.3378	5.3124		5.4700	2.6146
H17	5.2185	2.2206	4.2517	5.3909	2.8566	4.6903	2.2113	3.3767	1.0810	3.3392	6.2231	2.6639	4.8417	6.4596	2.6146	5.4700		4.3453
H18	5.2185	2.2206	5.3909	4.2517	4.6903	2.8566	3.3767	2.2113	3.3392	1.0810	6.2231	2.6639	6.4596	4.8417	5.4700	2.6146	4.3453

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.676	C1	C3	H13	115.625
C1	C4	C6	128.676	C1	C4	H14	115.625
C2	C9	C7	108.515	C2	C9	H17	126.294
C2	C10	C8	108.515	C2	C10	H18	126.294
C3	C1	C4	129.868	C3	C1	H11	115.066
C3	C5	C7	129.043	C3	C5	H15	115.682
C4	C1	H11	115.066	C4	C6	C8	129.043
C4	C6	H16	115.682	C5	C3	H13	115.698
C5	C7	C8	127.347	C5	C7	C9	126.137
C6	C4	H14	115.698	C6	C8	C7	127.347
C6	C8	C10	126.137	C7	C5	H15	115.275
C7	C8	C10	106.517	C7	C9	H17	125.191
C8	C6	H16	115.275	C8	C7	C9	106.517
C8	C10	H18	125.191	C9	C2	C10	109.937
C9	C2	H12	125.031	C10	C2	H12	125.031

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.074
2	C	-0.085
3	C	-0.112
4	C	-0.112
5	C	-0.012
6	C	-0.012
7	C	-0.073
8	C	-0.073
9	C	-0.096
10	C	-0.096
11	H	0.105
12	H	0.089
13	H	0.100
14	H	0.100
15	H	0.097
16	H	0.097
17	H	0.077
18	H	0.077

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	-1.041	1.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.991	0.000	0.000
y	0.000	-51.126	0.000
z	0.000	0.000	-51.957

Traceless
	x	y	z
x	-12.450	0.000	0.000
y	0.000	6.848	0.000
z	0.000	0.000	5.601

Polar
3z²-r²	11.203
x²-y²	-12.865
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	6.451	0.000	0.000
y	0.000	18.038	0.000
z	0.000	0.000	27.077

<r²> (average value of r²) Å²

<r²>	365.985
(<r²>)^1/2	19.131

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B3LYP/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: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)