CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-385.168972
Energy at 298.15K	-385.177055
HF Energy	-384.866581
Nuclear repulsion energy	451.297435

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3269	21.27
2	A₁	3240	3240	5.08
3	A₁	3202	3202	38.12
4	A₁	3169	3169	8.24
5	A₁	3158	3158	0.31
6	A₁	1655	1655	52.28
7	A₁	1604	1604	5.39
8	A₁	1509	1509	6.54
9	A₁	1448	1448	87.96
10	A₁	1318	1318	0.62
11	A₁	1278	1278	2.23
12	A₁	1103	1103	4.72
13	A₁	970	970	1.40
14	A₁	944	944	2.25
15	A₁	854	854	5.21
16	A₁	680	680	1.48
17	A₁	420	420	1.24
18	A₂	988	988	0.00
19	A₂	876	876	0.00
20	A₂	776	776	0.00
21	A₂	683	683	0.00
22	A₂	427	427	0.00
23	A₂	160	160	0.00
24	B₁	1000	1000	0.08
25	B₁	975	975	6.21
26	B₁	911	911	0.68
27	B₁	775	775	135.49
28	B₁	744	744	1.81
29	B₁	608	608	1.48
30	B₁	572	572	4.46
31	B₁	314	314	8.43
32	B₁	172	172	1.44
33	B₂	3254	3254	15.51
34	B₂	3192	3192	43.42
35	B₂	3159	3159	17.77
36	B₂	1662	1662	1.27
37	B₂	1554	1554	11.69
38	B₂	1527	1527	6.04
39	B₂	1458	1458	0.01
40	B₂	1378	1378	1.10
41	B₂	1362	1362	0.95
42	B₂	1279	1279	7.88
43	B₂	1215	1215	0.86
44	B₂	1087	1087	1.78
45	B₂	1060	1060	16.12
46	B₂	766	766	0.84
47	B₂	510	510	2.02
48	B₂	344	344	0.73

Unscaled Zero Point Vibrational Energy (zpe) 32303.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32303.6 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 B2PLYP/6-31G

A	B	C
0.09405	0.04135	0.02872

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.515
C2	0.000	2.723
C3	1.272	-1.919
C4	-1.272	-1.919
C5	1.603	-0.555
C6	-1.603	-0.555
C7	0.755	0.555
C8	-0.755	0.555
C9	1.156	1.911
C10	-1.156	1.911
H11	0.000	-3.604
H12	0.000	3.807
H13	2.113	-2.608
H14	-2.113	-2.608
H15	2.670	-0.329
H16	-2.670	-0.329
H17	2.182	2.259
H18	-2.182	2.259

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2387	1.4044	1.4044	2.5325	2.5325	3.1618	3.1618	4.5752	4.5752	1.0888	6.3220	2.1153	2.1153	3.4507	3.4507	5.2490	5.2490
C2	5.2387		4.8140	4.8140	3.6496	3.6496	2.2961	2.2961	1.4130	1.4130	6.3276	1.0833	5.7353	5.7353	4.0553	4.0553	2.2306	2.2306
C3	1.4044	4.8140		2.5435	1.4042	3.1825	2.5279	3.1986	3.8326	4.5355	2.1108	5.8658	1.0875	3.4544	2.1175	4.2503	4.2763	5.4208
C4	1.4044	4.8140	2.5435		3.1825	1.4042	3.1986	2.5279	4.5355	3.8326	2.1108	5.8658	3.4544	1.0875	4.2503	2.1175	5.4208	4.2763
C5	2.5325	3.6496	1.4042	3.1825		3.2068	1.3971	2.6066	2.5066	3.7012	3.4449	4.6472	2.1156	4.2461	1.0901	4.2791	2.8727	4.7165
C6	2.5325	3.6496	3.1825	1.4042	3.2068		2.6066	1.3971	3.7012	2.5066	3.4449	4.6472	4.2461	2.1156	4.2791	1.0901	4.7165	2.8727
C7	3.1618	2.2961	2.5279	3.1986	1.3971	2.6066		1.5101	1.4144	2.3437	4.2271	3.3382	3.4426	4.2701	2.1090	3.5371	2.2222	3.3952
C8	3.1618	2.2961	3.1986	2.5279	2.6066	1.3971	1.5101		2.3437	1.4144	4.2271	3.3382	4.2701	3.4426	3.5371	2.1090	3.3952	2.2222
C9	4.5752	1.4130	3.8326	4.5355	2.5066	3.7012	1.4144	2.3437		2.3126	5.6354	2.2202	4.6198	5.5783	2.7038	4.4338	1.0827	3.3560
C10	4.5752	1.4130	4.5355	3.8326	3.7012	2.5066	2.3437	1.4144	2.3126		5.6354	2.2202	5.5783	4.6198	4.4338	2.7038	3.3560	1.0827
H11	1.0888	6.3276	2.1108	2.1108	3.4449	3.4449	4.2271	4.2271	5.6354	5.6354		7.4109	2.3362	2.3362	4.2254	4.2254	6.2557	6.2557
H12	6.3220	1.0833	5.8658	5.8658	4.6472	4.6472	3.3382	3.3382	2.2202	2.2202	7.4109		6.7541	6.7541	4.9227	4.9227	2.6750	2.6750
H13	2.1153	5.7353	1.0875	3.4544	2.1156	4.2461	3.4426	4.2701	4.6198	5.5783	2.3362	6.7541		4.2266	2.3461	5.2984	4.8676	6.4912
H14	2.1153	5.7353	3.4544	1.0875	4.2461	2.1156	4.2701	3.4426	5.5783	4.6198	2.3362	6.7541	4.2266		5.2984	2.3461	6.4912	4.8676
H15	3.4507	4.0553	2.1175	4.2503	1.0901	4.2791	2.1090	3.5371	2.7038	4.4338	4.2254	4.9227	2.3461	5.2984		5.3396	2.6336	5.4986
H16	3.4507	4.0553	4.2503	2.1175	4.2791	1.0901	3.5371	2.1090	4.4338	2.7038	4.2254	4.9227	5.2984	2.3461	5.3396		5.4986	2.6336
H17	5.2490	2.2306	4.2763	5.4208	2.8727	4.7165	2.2222	3.3952	1.0827	3.3560	6.2557	2.6750	4.8676	6.4912	2.6336	5.4986		4.3634
H18	5.2490	2.2306	5.4208	4.2763	4.7165	2.8727	3.3952	2.2222	3.3560	1.0827	6.2557	2.6750	6.4912	4.8676	5.4986	2.6336	4.3634

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.763	C1	C3	H13	115.599
C1	C4	C6	128.763	C1	C4	H14	115.599
C2	C9	C7	108.599	C2	C9	H17	126.198
C2	C10	C8	108.599	C2	C10	H18	126.198
C3	C1	C4	129.795	C3	C1	H11	115.102
C3	C5	C7	128.952	C3	C5	H15	115.624
C4	C1	H11	115.102	C4	C6	C8	128.952
C4	C6	H16	115.624	C5	C3	H13	115.638
C5	C7	C8	127.387	C5	C7	C9	126.131
C6	C4	H14	115.638	C6	C8	C7	127.387
C6	C8	C10	126.131	C7	C5	H15	115.424
C7	C8	C10	106.482	C7	C9	H17	125.204
C8	C6	H16	115.424	C8	C7	C9	106.482
C8	C10	H18	125.204	C9	C2	C10	109.839
C9	C2	H12	125.080	C10	C2	H12	125.080

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.102
2	C	-0.163
3	C	-0.149
4	C	-0.149
5	C	-0.130
6	C	-0.130
7	C	0.025
8	C	0.025
9	C	-0.170
10	C	-0.170
11	H	0.138
12	H	0.141
13	H	0.134
14	H	0.134
15	H	0.143
16	H	0.143
17	H	0.140
18	H	0.140

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	-1.167	1.167
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.612	0.000	0.000
y	0.000	-51.362	0.000
z	0.000	0.000	-52.247

Traceless
	x	y	z
x	-11.807	0.000	0.000
y	0.000	6.568	0.000
z	0.000	0.000	5.239

Polar
3z²-r²	10.479
x²-y²	-12.250
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	4.369	0.000	0.000
y	0.000	17.157	0.000
z	0.000	0.000	26.004

<r²> (average value of r²) Å²

<r²>	370.084
(<r²>)^1/2	19.238

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B2PLYP/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: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)