CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-383.280149
Energy at 298.15K	-383.288338
HF Energy	-383.280149
Nuclear repulsion energy	454.036752

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 HSEh1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3287	3155	9.06
2	A₁	3258	3127	3.15
3	A₁	3208	3079	15.51
4	A₁	3176	3049	5.22
5	A₁	3167	3040	0.03
6	A₁	1659	1592	56.52
7	A₁	1606	1542	8.65
8	A₁	1506	1445	5.03
9	A₁	1444	1386	98.79
10	A₁	1320	1267	0.69
11	A₁	1282	1230	4.06
12	A₁	1101	1057	5.85
13	A₁	976	937	1.72
14	A₁	946	908	1.48
15	A₁	857	823	7.05
16	A₁	684	656	1.73
17	A₁	421	405	1.31
18	A₂	1018	978	0.00
19	A₂	894	858	0.00
20	A₂	820	787	0.00
21	A₂	717	688	0.00
22	A₂	435	417	0.00
23	A₂	160	154	0.00
24	B₁	1043	1001	0.00
25	B₁	993	953	11.02
26	B₁	968	929	0.18
27	B₁	801	769	153.86
28	B₁	751	721	5.95
29	B₁	633	608	3.73
30	B₁	588	565	12.33
31	B₁	315	302	14.65
32	B₁	170	163	2.45
33	B₂	3273	3142	5.15
34	B₂	3199	3071	19.56
35	B₂	3168	3041	8.65
36	B₂	1665	1598	1.36
37	B₂	1545	1483	14.92
38	B₂	1530	1468	9.18
39	B₂	1456	1397	0.01
40	B₂	1380	1324	3.47
41	B₂	1368	1313	0.04
42	B₂	1271	1220	6.29
43	B₂	1211	1163	0.28
44	B₂	1090	1046	1.42
45	B₂	1046	1005	14.21
46	B₂	764	733	0.56
47	B₂	515	494	2.07
48	B₂	343	329	0.83

Unscaled Zero Point Vibrational Energy (zpe) 32512.4 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 31208.7 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 HSEh1PBE/3-21G*

A	B	C
0.09506	0.04194	0.02910

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.494
C2	0.000	2.706
C3	1.263	-1.905
C4	-1.263	-1.905
C5	1.594	-0.552
C6	-1.594	-0.552
C7	0.752	0.549
C8	-0.752	0.549
C9	1.151	1.898
C10	-1.151	1.898
H11	0.000	-3.583
H12	0.000	3.787
H13	2.103	-2.595
H14	-2.103	-2.595
H15	2.659	-0.324
H16	-2.659	-0.324
H17	2.174	2.244
H18	-2.174	2.244

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2002	1.3935	1.3935	2.5129	2.5129	3.1347	3.1347	4.5408	4.5408	1.0885	6.2812	2.1051	2.1051	3.4324	3.4324	5.2135	5.2135
C2	5.2002		4.7811	4.7811	3.6269	3.6269	2.2843	2.2843	1.4062	1.4062	6.2887	1.0810	5.7030	5.7030	4.0318	4.0318	2.2227	2.2227
C3	1.3935	4.7811		2.5259	1.3935	3.1616	2.5069	3.1754	3.8052	4.5049	2.0997	5.8307	1.0868	3.4356	2.1095	4.2291	4.2485	5.3883
C4	1.3935	4.7811	2.5259		3.1616	1.3935	3.1754	2.5069	4.5049	3.8052	2.0997	5.8307	3.4356	1.0868	4.2291	2.1095	5.3883	4.2485
C5	2.5129	3.6269	1.3935	3.1616		3.1884	1.3860	2.5915	2.4897	3.6795	3.4246	4.6223	2.1058	4.2241	1.0893	4.2597	2.8556	4.6924
C6	2.5129	3.6269	3.1616	1.3935	3.1884		2.5915	1.3860	3.6795	2.4897	3.4246	4.6223	4.2241	2.1058	4.2597	1.0893	4.6924	2.8556
C7	3.1347	2.2843	2.5069	3.1754	1.3860	2.5915		1.5039	1.4071	2.3328	4.1995	3.3241	3.4220	4.2467	2.0979	3.5214	2.2129	3.3818
C8	3.1347	2.2843	3.1754	2.5069	2.5915	1.3860	1.5039		2.3328	1.4071	4.1995	3.3241	4.2467	3.4220	3.5214	2.0979	3.3818	2.2129
C9	4.5408	1.4062	3.8052	4.5049	2.4897	3.6795	1.4071	2.3328		2.3021	5.6005	2.2118	4.5931	5.5478	2.6860	4.4113	1.0801	3.3432
C10	4.5408	1.4062	4.5049	3.8052	3.6795	2.4897	2.3328	1.4071	2.3021		5.6005	2.2118	5.5478	4.5931	4.4113	2.6860	3.3432	1.0801
H11	1.0885	6.2887	2.0997	2.0997	3.4246	3.4246	4.1995	4.1995	5.6005	5.6005		7.3696	2.3230	2.3230	4.2059	4.2059	6.2194	6.2194
H12	6.2812	1.0810	5.8307	5.8307	4.6223	4.6223	3.3241	3.3241	2.2118	2.2118	7.3696		6.7196	6.7196	4.8964	4.8964	2.6659	2.6659
H13	2.1051	5.7030	1.0868	3.4356	2.1058	4.2241	3.4220	4.2467	4.5931	5.5478	2.3230	6.7196		4.2054	2.3382	5.2759	4.8400	6.4585
H14	2.1051	5.7030	3.4356	1.0868	4.2241	2.1058	4.2467	3.4220	5.5478	4.5931	2.3230	6.7196	4.2054		5.2759	2.3382	6.4585	4.8400
H15	3.4324	4.0318	2.1095	4.2291	1.0893	4.2597	2.0979	3.5214	2.6860	4.4113	4.2059	4.8964	2.3382	5.2759		5.3189	2.6140	5.4738
H16	3.4324	4.0318	4.2291	2.1095	4.2597	1.0893	3.5214	2.0979	4.4113	2.6860	4.2059	4.8964	5.2759	2.3382	5.3189		5.4738	2.6140
H17	5.2135	2.2227	4.2485	5.3883	2.8556	4.6924	2.2129	3.3818	1.0801	3.3432	6.2194	2.6659	4.8400	6.4585	2.6140	5.4738		4.3485
H18	5.2135	2.2227	5.3883	4.2485	4.6924	2.8556	3.3818	2.2129	3.3432	1.0801	6.2194	2.6659	6.4585	4.8400	5.4738	2.6140	4.3485

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.751	C1	C3	H13	115.593
C1	C4	C6	128.751	C1	C4	H14	115.593
C2	C9	C7	108.581	C2	C9	H17	126.256
C2	C10	C8	108.581	C2	C10	H18	126.256
C3	C1	C4	130.000	C3	C1	H11	115.000
C3	C5	C7	128.827	C3	C5	H15	115.804
C4	C1	H11	115.000	C4	C6	C8	128.827
C4	C6	H16	115.804	C5	C3	H13	115.656
C5	C7	C8	127.423	C5	C7	C9	126.099
C6	C4	H14	115.656	C6	C8	C7	127.423
C6	C8	C10	126.099	C7	C5	H15	115.369
C7	C8	C10	106.478	C7	C9	H17	125.163
C8	C6	H16	115.369	C8	C7	C9	106.478
C8	C10	H18	125.163	C9	C2	C10	109.883
C9	C2	H12	125.059	C10	C2	H12	125.059

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.198
2	C	-0.222
3	C	-0.227
4	C	-0.227
5	C	-0.220
6	C	-0.220
7	C	-0.002
8	C	-0.002
9	C	-0.221
10	C	-0.221
11	H	0.228
12	H	0.213
13	H	0.224
14	H	0.224
15	H	0.229
16	H	0.229
17	H	0.207
18	H	0.207

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	-1.177	1.177
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-65.196	0.000	0.000
y	0.000	-49.076	0.000
z	0.000	0.000	-49.926

Traceless
	x	y	z
x	-15.695	0.000	0.000
y	0.000	8.486	0.000
z	0.000	0.000	7.210

Polar
3z²-r²	14.420
x²-y²	-16.121
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	3.605	0.000	0.000
y	0.000	16.369	0.000
z	0.000	0.000	24.806

<r²> (average value of r²) Å²

<r²>	365.212
(<r²>)^1/2	19.111

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: HSEh1PBE/3-21G*

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: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)