CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-385.521624
Energy at 298.15K	-385.529706
HF Energy	-385.521624
Nuclear repulsion energy	455.727783

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3122	6.64
2	A₁	3226	3097	5.07
3	A₁	3196	3068	15.52
4	A₁	3168	3041	5.29
5	A₁	3158	3032	0.13
6	A₁	1660	1593	67.19
7	A₁	1595	1532	7.80
8	A₁	1499	1439	27.80
9	A₁	1435	1378	89.66
10	A₁	1313	1261	1.10
11	A₁	1249	1199	0.41
12	A₁	1089	1046	8.63
13	A₁	974	935	3.02
14	A₁	918	881	2.27
15	A₁	838	804	6.26
16	A₁	690	662	0.97
17	A₁	412	396	1.39
18	A₂	989	950	0.00
19	A₂	875	840	0.00
20	A₂	795	763	0.00
21	A₂	702	674	0.00
22	A₂	426	409	0.00
23	A₂	158	151	0.00
24	B₁	992	953	0.02
25	B₁	974	935	5.49
26	B₁	947	909	0.16
27	B₁	782	751	126.74
28	B₁	742	712	7.19
29	B₁	600	576	0.03
30	B₁	562	539	8.25
31	B₁	314	302	9.90
32	B₁	169	163	2.16
33	B₂	3243	3113	7.72
34	B₂	3188	3060	22.79
35	B₂	3159	3033	11.29
36	B₂	1663	1596	4.74
37	B₂	1556	1494	8.97
38	B₂	1496	1436	8.74
39	B₂	1437	1380	0.70
40	B₂	1345	1291	0.76
41	B₂	1325	1272	3.58
42	B₂	1246	1196	8.95
43	B₂	1195	1147	0.23
44	B₂	1072	1029	0.60
45	B₂	1037	995	13.61
46	B₂	752	722	0.26
47	B₂	501	481	2.04
48	B₂	337	323	0.80

Unscaled Zero Point Vibrational Energy (zpe) 32122.6 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 30840.9 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 HSEh1PBE/TZVP

A	B	C
0.09597	0.04220	0.02931

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.489
C2	0.000	2.693
C3	1.259	-1.900
C4	-1.259	-1.900
C5	1.586	-0.549
C6	-1.586	-0.549
C7	0.745	0.551
C8	-0.745	0.551
C9	1.144	1.891
C10	-1.144	1.891
H11	0.000	-3.576
H12	0.000	3.776
H13	2.099	-2.588
H14	-2.099	-2.588
H15	2.649	-0.319
H16	-2.649	-0.319
H17	2.169	2.237
H18	-2.169	2.237

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1824	1.3900	1.3900	2.5055	2.5055	3.1295	3.1295	4.5274	4.5274	1.0868	6.2647	2.1015	2.1015	3.4241	3.4241	5.1995	5.1995
C2	5.1824		4.7633	4.7633	3.6096	3.6096	2.2686	2.2686	1.3974	1.3974	6.2691	1.0823	5.6832	5.6832	4.0118	4.0118	2.2164	2.2164
C3	1.3900	4.7633		2.5186	1.3901	3.1496	2.5044	3.1661	3.7935	4.4895	2.0958	5.8142	1.0854	3.4281	2.1050	4.2160	4.2358	5.3728
C4	1.3900	4.7633	2.5186		3.1496	1.3901	3.1661	2.5044	4.4895	3.7935	2.0958	5.8142	3.4281	1.0854	4.2160	2.1050	5.3728	4.2358
C5	2.5055	3.6096	1.3901	3.1496		3.1715	1.3844	2.5771	2.4802	3.6620	3.4168	4.6065	2.1024	4.2113	1.0879	4.2410	2.8462	4.6752
C6	2.5055	3.6096	3.1496	1.3901	3.1715		2.5771	1.3844	3.6620	2.4802	3.4168	4.6065	4.2113	2.1024	4.2410	1.0879	4.6752	2.8462
C7	3.1295	2.2686	2.5044	3.1661	1.3844	2.5771		1.4898	1.3991	2.3167	4.1930	3.3101	3.4182	4.2354	2.0935	3.5037	2.2069	3.3664
C8	3.1295	2.2686	3.1661	2.5044	2.5771	1.3844	1.4898		2.3167	1.3991	4.1930	3.3101	4.2354	3.4182	3.5037	2.0935	3.3664	2.2069
C9	4.5274	1.3974	3.7935	4.4895	2.4802	3.6620	1.3991	2.3167		2.2887	5.5856	2.2046	4.5800	5.5304	2.6743	4.3906	1.0811	3.3311
C10	4.5274	1.3974	4.4895	3.7935	3.6620	2.4802	2.3167	1.3991	2.2887		5.5856	2.2046	5.5304	4.5800	4.3906	2.6743	3.3311	1.0811
H11	1.0868	6.2691	2.0958	2.0958	3.4168	3.4168	4.1930	4.1930	5.5856	5.5856		7.3515	2.3199	2.3199	4.1978	4.1978	6.2038	6.2038
H12	6.2647	1.0823	5.8142	5.8142	4.6065	4.6065	3.3101	3.3101	2.2046	2.2046	7.3515		6.7010	6.7010	4.8773	4.8773	2.6595	2.6595
H13	2.1015	5.6832	1.0854	3.4281	2.1024	4.2113	3.4182	4.2354	4.5800	5.5304	2.3199	6.7010		4.1983	2.3343	5.2623	4.8251	6.4414
H14	2.1015	5.6832	3.4281	1.0854	4.2113	2.1024	4.2354	3.4182	5.5304	4.5800	2.3199	6.7010	4.1983		5.2623	2.3343	6.4414	4.8251
H15	3.4241	4.0118	2.1050	4.2160	1.0879	4.2410	2.0935	3.5037	2.6743	4.3906	4.1978	4.8773	2.3343	5.2623		5.2981	2.6007	5.4539
H16	3.4241	4.0118	4.2160	2.1050	4.2410	1.0879	3.5037	2.0935	4.3906	2.6743	4.1978	4.8773	5.2623	2.3343	5.2981		5.4539	2.6007
H17	5.1995	2.2164	4.2358	5.3728	2.8462	4.6752	2.2069	3.3664	1.0811	3.3311	6.2038	2.6595	4.8251	6.4414	2.6007	5.4539		4.3377
H18	5.1995	2.2164	5.3728	4.2358	4.6752	2.8462	3.3664	2.2069	3.3311	1.0811	6.2038	2.6595	6.4414	4.8251	5.4539	2.6007	4.3377

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.634	C1	C3	H13	115.643
C1	C4	C6	128.634	C1	C4	H14	115.643
C2	C9	C7	108.434	C2	C9	H17	126.353
C2	C10	C8	108.434	C2	C10	H18	126.353
C3	C1	C4	129.899	C3	C1	H11	115.051
C3	C5	C7	129.016	C3	C5	H15	115.777
C4	C1	H11	115.051	C4	C6	C8	129.016
C4	C6	H16	115.777	C5	C3	H13	115.723
C5	C7	C8	127.401	C5	C7	C9	126.010
C6	C4	H14	115.723	C6	C8	C7	127.401
C6	C8	C10	126.010	C7	C5	H15	115.206
C7	C8	C10	106.590	C7	C9	H17	125.213
C8	C6	H16	115.206	C8	C7	C9	106.590
C8	C10	H18	125.213	C9	C2	C10	109.952
C9	C2	H12	125.024	C10	C2	H12	125.024

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.042
2	C	-0.114
3	C	-0.163
4	C	-0.163
5	C	-0.043
6	C	-0.043
7	C	-0.023
8	C	-0.023
9	C	-0.146
10	C	-0.146
11	H	0.121
12	H	0.107
13	H	0.120
14	H	0.120
15	H	0.115
16	H	0.115
17	H	0.103
18	H	0.103

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	-1.109	1.109
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.374	0.000	0.000
y	0.000	-50.683	0.000
z	0.000	0.000	-51.665

Traceless
	x	y	z
x	-13.200	0.000	0.000
y	0.000	7.336	0.000
z	0.000	0.000	5.864

Polar
3z²-r²	11.727
x²-y²	-13.691
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	8.460	0.000	0.000
y	0.000	18.371	0.000
z	0.000	0.000	27.591

<r²> (average value of r²) Å²

<r²>	363.410
(<r²>)^1/2	19.063

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: HSEh1PBE/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)