CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-385.679057
Energy at 298.15K	-385.687103
HF Energy	-385.679057
Nuclear repulsion energy	454.175583

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 M06-2X/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3104	4.14
2	A₁	3229	3074	7.11
3	A₁	3203	3050	11.34
4	A₁	3180	3028	6.88
5	A₁	3169	3018	1.37
6	A₁	1686	1605	86.28
7	A₁	1610	1533	5.62
8	A₁	1510	1438	48.21
9	A₁	1449	1380	94.36
10	A₁	1319	1256	0.98
11	A₁	1250	1191	0.25
12	A₁	1090	1038	8.06
13	A₁	980	933	2.03
14	A₁	904	861	3.14
15	A₁	833	793	7.88
16	A₁	692	659	0.85
17	A₁	403	384	1.56
18	A₂	1016	968	0.00
19	A₂	892	849	0.00
20	A₂	817	778	0.00
21	A₂	720	685	0.00
22	A₂	429	409	0.00
23	A₂	159	151	0.00
24	B₁	1032	982	0.00
25	B₁	996	948	6.16
26	B₁	959	913	0.07
27	B₁	796	758	130.28
28	B₁	749	713	7.34
29	B₁	613	584	0.82
30	B₁	575	548	10.58
31	B₁	316	301	11.80
32	B₁	168	160	2.35
33	B₂	3253	3098	7.61
34	B₂	3197	3044	25.91
35	B₂	3177	3025	7.45
36	B₂	1681	1601	7.29
37	B₂	1565	1490	8.62
38	B₂	1499	1427	9.78
39	B₂	1436	1368	0.62
40	B₂	1329	1266	5.46
41	B₂	1319	1256	0.11
42	B₂	1231	1172	5.78
43	B₂	1183	1126	0.31
44	B₂	1072	1021	0.67
45	B₂	971	925	17.34
46	B₂	707	673	2.42
47	B₂	487	464	3.50
48	B₂	328	312	0.87

Unscaled Zero Point Vibrational Energy (zpe) 32218.7 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 30678.6 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 M06-2X/6-31+G**

A	B	C
0.09521	0.04193	0.02911

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.497
C2	0.000	2.702
C3	1.265	-1.907
C4	-1.265	-1.907
C5	1.593	-0.551
C6	-1.593	-0.551
C7	0.747	0.553
C8	-0.747	0.553
C9	1.149	1.898
C10	-1.149	1.898
H11	0.000	-3.585
H12	0.000	3.786
H13	2.106	-2.595
H14	-2.106	-2.595
H15	2.657	-0.319
H16	-2.657	-0.319
H17	2.176	2.241
H18	-2.176	2.241

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1989	1.3959	1.3959	2.5149	2.5149	3.1399	3.1399	4.5422	4.5422	1.0882	6.2828	2.1079	2.1079	3.4359	3.4359	5.2137	5.2137
C2	5.1989		4.7795	4.7795	3.6218	3.6218	2.2751	2.2751	1.4024	1.4024	6.2871	1.0838	5.7007	5.7007	4.0233	4.0233	2.2238	2.2238
C3	1.3959	4.7795		2.5301	1.3953	3.1634	2.5140	3.1778	3.8064	4.5058	2.1015	5.8317	1.0865	3.4403	2.1121	4.2318	4.2470	5.3894
C4	1.3959	4.7795	2.5301		3.1634	1.3953	3.1778	2.5140	4.5058	3.8064	2.1015	5.8317	3.4403	1.0865	4.2318	2.1121	5.3894	4.2470
C5	2.5149	3.6218	1.3953	3.1634		3.1856	1.3906	2.5867	2.4883	3.6757	3.4270	4.6198	2.1081	4.2260	1.0895	4.2565	2.8521	4.6899
C6	2.5149	3.6218	3.1634	1.3953	3.1856		2.5867	1.3906	3.6757	2.4883	3.4270	4.6198	4.2260	2.1081	4.2565	1.0895	4.6899	2.8521
C7	3.1399	2.2751	2.5140	3.1778	1.3906	2.5867		1.4934	1.4035	2.3240	4.2048	3.3180	3.4292	4.2483	2.1001	3.5139	2.2118	3.3749
C8	3.1399	2.2751	3.1778	2.5140	2.5867	1.3906	1.4934		2.3240	1.4035	4.2048	3.3180	4.2483	3.4292	3.5139	2.1001	3.3749	2.2118
C9	4.5422	1.4024	3.8064	4.5058	2.4883	3.6757	1.4035	2.3240		2.2975	5.6018	2.2102	4.5939	5.5479	2.6812	4.4045	1.0827	3.3420
C10	4.5422	1.4024	4.5058	3.8064	3.6757	2.4883	2.3240	1.4035	2.2975		5.6018	2.2102	5.5479	4.5939	4.4045	2.6812	3.3420	1.0827
H11	1.0882	6.2871	2.1015	2.1015	3.4270	3.4270	4.2048	4.2048	5.6018	5.6018		7.3709	2.3266	2.3266	4.2107	4.2107	6.2192	6.2192
H12	6.2828	1.0838	5.8317	5.8317	4.6198	4.6198	3.3180	3.3180	2.2102	2.2102	7.3709		6.7198	6.7198	4.8898	4.8898	2.6681	2.6681
H13	2.1079	5.7007	1.0865	3.4403	2.1081	4.2260	3.4292	4.2483	4.5939	5.5479	2.3266	6.7198		4.2113	2.3426	5.2791	4.8372	6.4593
H14	2.1079	5.7007	3.4403	1.0865	4.2260	2.1081	4.2483	3.4292	5.5479	4.5939	2.3266	6.7198	4.2113		5.2791	2.3426	6.4593	4.8372
H15	3.4359	4.0233	2.1121	4.2318	1.0895	4.2565	2.1001	3.5139	2.6812	4.4045	4.2107	4.8898	2.3426	5.2791		5.3147	2.6050	5.4691
H16	3.4359	4.0233	4.2318	2.1121	4.2565	1.0895	3.5139	2.1001	4.4045	2.6812	4.2107	4.8898	5.2791	2.3426	5.3147		5.4691	2.6050
H17	5.2137	2.2238	4.2470	5.3894	2.8521	4.6899	2.2118	3.3749	1.0827	3.3420	6.2192	2.6681	4.8372	6.4593	2.6050	5.4691		4.3510
H18	5.2137	2.2238	5.3894	4.2470	4.6899	2.8521	3.3749	2.2118	3.3420	1.0827	6.2192	2.6681	6.4593	4.8372	5.4691	2.6050	4.3510

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.583	C1	C3	H13	115.680
C1	C4	C6	128.583	C1	C4	H14	115.680
C2	C9	C7	108.354	C2	C9	H17	126.498
C2	C10	C8	108.354	C2	C10	H18	126.498
C3	C1	C4	130.000	C3	C1	H11	115.000
C3	C5	C7	128.942	C3	C5	H15	115.871
C4	C1	H11	115.000	C4	C6	C8	128.942
C4	C6	H16	115.871	C5	C3	H13	115.737
C5	C7	C8	127.475	C5	C7	C9	125.879
C6	C4	H14	115.737	C6	C8	C7	127.475
C6	C8	C10	125.879	C7	C5	H15	115.187
C7	C8	C10	106.646	C7	C9	H17	125.148
C8	C6	H16	115.187	C8	C7	C9	106.646
C8	C10	H18	125.148	C9	C2	C10	109.999
C9	C2	H12	125.000	C10	C2	H12	125.000

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.040
2	C	-0.205
3	C	-0.308
4	C	-0.308
5	C	0.178
6	C	0.178
7	C	-0.282
8	C	-0.282
9	C	-0.078
10	C	-0.078
11	H	0.153
12	H	0.157
13	H	0.151
14	H	0.151
15	H	0.155
16	H	0.155
17	H	0.152
18	H	0.152

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	-1.290	1.290
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-65.294	0.000	0.000
y	0.000	-51.065	0.000
z	0.000	0.000	-52.201

Traceless
	x	y	z
x	-13.661	0.000	0.000
y	0.000	7.683	0.000
z	0.000	0.000	5.978

Polar
3z²-r²	11.956
x²-y²	-14.230
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	8.977	0.000	0.000
y	0.000	18.722	0.000
z	0.000	0.000	28.069

<r²> (average value of r²) Å²

<r²>	366.007
(<r²>)^1/2	19.131

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: M06-2X/6-31+G**

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: M06-2X/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)