CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-385.374480
Energy at 298.15K	-385.382590
HF Energy	-385.374480
Nuclear repulsion energy	454.545254

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3119	12.01
2	A₁	3245	3093	6.94
3	A₁	3216	3065	22.98
4	A₁	3188	3038	7.53
5	A₁	3178	3029	0.08
6	A₁	1683	1604	61.20
7	A₁	1614	1539	8.02
8	A₁	1519	1448	33.91
9	A₁	1454	1386	76.71
10	A₁	1328	1265	0.02
11	A₁	1259	1200	0.31
12	A₁	1099	1047	7.08
13	A₁	981	935	1.42
14	A₁	915	872	2.25
15	A₁	836	796	5.12
16	A₁	693	660	0.75
17	A₁	412	392	1.28
18	A₂	1002	955	0.00
19	A₂	885	844	0.00
20	A₂	799	762	0.00
21	A₂	730	696	0.00
22	A₂	432	412	0.00
23	A₂	164	156	0.00
24	B₁	1014	966	0.06
25	B₁	985	939	6.57
26	B₁	943	899	0.10
27	B₁	789	752	108.61
28	B₁	748	713	3.66
29	B₁	615	586	1.82
30	B₁	575	548	6.89
31	B₁	320	305	8.00
32	B₁	170	162	1.48
33	B₂	3263	3110	11.36
34	B₂	3208	3057	30.73
35	B₂	3180	3031	13.44
36	B₂	1683	1604	3.51
37	B₂	1579	1505	9.51
38	B₂	1510	1440	6.96
39	B₂	1451	1383	1.00
40	B₂	1352	1289	0.68
41	B₂	1335	1272	3.82
42	B₂	1257	1198	7.39
43	B₂	1204	1148	0.34
44	B₂	1078	1028	0.04
45	B₂	1049	1000	13.80
46	B₂	753	717	0.39
47	B₂	499	476	1.76
48	B₂	334	319	0.71

Unscaled Zero Point Vibrational Energy (zpe) 32398.1 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 30878.6 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 PBE1PBE/6-31G**

A	B	C
0.09548	0.04197	0.02916

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.497
C2	0.000	2.700
C3	1.263	-1.906
C4	-1.263	-1.906
C5	1.590	-0.550
C6	-1.590	-0.550
C7	0.746	0.553
C8	-0.746	0.553
C9	1.147	1.896
C10	-1.147	1.896
H11	0.000	-3.586
H12	0.000	3.785
H13	2.106	-2.594
H14	-2.106	-2.594
H15	2.655	-0.320
H16	-2.655	-0.320
H17	2.174	2.242
H18	-2.174	2.242

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1966	1.3946	1.3946	2.5131	2.5131	3.1399	3.1399	4.5402	4.5402	1.0891	6.2817	2.1079	2.1079	3.4333	3.4333	5.2135	5.2135
C2	5.1966		4.7757	4.7757	3.6180	3.6180	2.2726	2.2726	1.4006	1.4006	6.2857	1.0852	5.6971	5.6971	4.0212	4.0212	2.2221	2.2221
C3	1.3946	4.7757		2.5264	1.3943	3.1585	2.5128	3.1755	3.8037	4.5016	2.1020	5.8293	1.0877	3.4384	2.1100	4.2271	4.2464	5.3869
C4	1.3946	4.7757	2.5264		3.1585	1.3943	3.1755	2.5128	4.5016	3.8037	2.1020	5.8293	3.4384	1.0877	4.2271	2.1100	5.3869	4.2464
C5	2.5131	3.6180	1.3943	3.1585		3.1793	1.3890	2.5833	2.4861	3.6708	3.4266	4.6175	2.1078	4.2228	1.0901	4.2511	2.8526	4.6865
C6	2.5131	3.6180	3.1585	1.3943	3.1793		2.5833	1.3890	3.6708	2.4861	3.4266	4.6175	4.2228	2.1078	4.2511	1.0901	4.6865	2.8526
C7	3.1399	2.2726	2.5128	3.1755	1.3890	2.5833		1.4921	1.4015	2.3211	4.2058	3.3168	3.4283	4.2470	2.0994	3.5116	2.2116	3.3734
C8	3.1399	2.2726	3.1755	2.5128	2.5833	1.3890	1.4921		2.3211	1.4015	4.2058	3.3168	4.2470	3.4283	3.5116	2.0994	3.3734	2.2116
C9	4.5402	1.4006	3.8037	4.5016	2.4861	3.6708	1.4015	2.3211		2.2942	5.6007	2.2099	4.5913	5.5445	2.6807	4.4011	1.0838	3.3394
C10	4.5402	1.4006	4.5016	3.8037	3.6708	2.4861	2.3211	1.4015	2.2942		5.6007	2.2099	5.5445	4.5913	4.4011	2.6807	3.3394	1.0838
H11	1.0891	6.2857	2.1020	2.1020	3.4266	3.4266	4.2058	4.2058	5.6007	5.6007		7.3708	2.3276	2.3276	4.2089	4.2089	6.2200	6.2200
H12	6.2817	1.0852	5.8293	5.8293	4.6175	4.6175	3.3168	3.3168	2.2099	2.2099	7.3708		6.7175	6.7175	4.8890	4.8890	2.6663	2.6663
H13	2.1079	5.6971	1.0877	3.4384	2.1078	4.2228	3.4283	4.2470	4.5913	5.5445	2.3276	6.7175		4.2113	2.3393	5.2759	4.8361	6.4577
H14	2.1079	5.6971	3.4384	1.0877	4.2228	2.1078	4.2470	3.4283	5.5445	4.5913	2.3276	6.7175	4.2113		5.2759	2.3393	6.4577	4.8361
H15	3.4333	4.0212	2.1100	4.2271	1.0901	4.2511	2.0994	3.5116	2.6807	4.4011	4.2089	4.8890	2.3393	5.2759		5.3104	2.6066	5.4669
H16	3.4333	4.0212	4.2271	2.1100	4.2511	1.0901	3.5116	2.0994	4.4011	2.6807	4.2089	4.8890	5.2759	2.3393	5.3104		5.4669	2.6066
H17	5.2135	2.2221	4.2464	5.3869	2.8526	4.6865	2.2116	3.3734	1.0838	3.3394	6.2200	2.6663	4.8361	6.4577	2.6066	5.4669		4.3487
H18	5.2135	2.2221	5.3869	4.2464	4.6865	2.8526	3.3734	2.2116	3.3394	1.0838	6.2200	2.6663	6.4577	4.8361	5.4669	2.6066	4.3487

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.612	C1	C3	H13	115.687
C1	C4	C6	128.612	C1	C4	H14	115.687
C2	C9	C7	108.387	C2	C9	H17	126.392
C2	C10	C8	108.387	C2	C10	H18	126.392
C3	C1	C4	129.858	C3	C1	H11	115.071
C3	C5	C7	129.062	C3	C5	H15	115.730
C4	C1	H11	115.071	C4	C6	C8	129.062
C4	C6	H16	115.730	C5	C3	H13	115.701
C5	C7	C8	127.397	C5	C7	C9	125.975
C6	C4	H14	115.701	C6	C8	C7	127.397
C6	C8	C10	125.975	C7	C5	H15	115.208
C7	C8	C10	106.628	C7	C9	H17	125.221
C8	C6	H16	115.208	C8	C7	C9	106.628
C8	C10	H18	125.221	C9	C2	C10	109.971
C9	C2	H12	125.015	C10	C2	H12	125.015

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.142
2	C	-0.184
3	C	-0.187
4	C	-0.187
5	C	-0.190
6	C	-0.190
7	C	0.082
8	C	0.082
9	C	-0.225
10	C	-0.225
11	H	0.175
12	H	0.168
13	H	0.171
14	H	0.171
15	H	0.178
16	H	0.178
17	H	0.163
18	H	0.163

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	-1.113	1.113
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.762	0.000	0.000
y	0.000	-49.599	0.000
z	0.000	0.000	-50.412

Traceless
	x	y	z
x	-12.757	0.000	0.000
y	0.000	6.988	0.000
z	0.000	0.000	5.769

Polar
3z²-r²	11.538
x²-y²	-13.163
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	4.917	0.000	0.000
y	0.000	17.135	0.000
z	0.000	0.000	25.817

<r²> (average value of r²) Å²

<r²>	364.324
(<r²>)^1/2	19.087

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)