CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-385.431450
Energy at 298.15K	-385.439538
HF Energy	-385.431450
Nuclear repulsion energy	454.217108

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3119	9.29
2	A₁	3240	3094	5.36
3	A₁	3211	3066	19.53
4	A₁	3184	3040	5.85
5	A₁	3173	3030	0.27
6	A₁	1669	1594	69.34
7	A₁	1600	1527	7.22
8	A₁	1504	1436	35.24
9	A₁	1441	1376	83.14
10	A₁	1315	1255	0.98
11	A₁	1249	1193	0.30
12	A₁	1091	1042	9.12
13	A₁	975	931	3.19
14	A₁	911	870	2.54
15	A₁	834	796	5.75
16	A₁	690	658	0.89
17	A₁	410	392	1.44
18	A₂	1000	955	0.00
19	A₂	881	841	0.00
20	A₂	800	764	0.00
21	A₂	722	689	0.00
22	A₂	430	410	0.00
23	A₂	162	155	0.00
24	B₁	1017	971	0.00
25	B₁	982	937	6.31
26	B₁	943	901	0.16
27	B₁	787	751	139.06
28	B₁	743	709	4.19
29	B₁	612	584	0.96
30	B₁	572	546	11.06
31	B₁	319	304	12.06
32	B₁	170	162	2.39
33	B₂	3257	3109	9.81
34	B₂	3203	3058	27.14
35	B₂	3174	3031	13.39
36	B₂	1668	1593	5.96
37	B₂	1567	1496	7.75
38	B₂	1495	1428	7.47
39	B₂	1438	1373	0.66
40	B₂	1348	1287	0.14
41	B₂	1324	1264	4.45
42	B₂	1250	1193	9.10
43	B₂	1197	1142	0.21
44	B₂	1072	1023	0.28
45	B₂	1046	998	13.22
46	B₂	752	718	0.20
47	B₂	499	476	2.02
48	B₂	334	319	0.87

Unscaled Zero Point Vibrational Energy (zpe) 32260.9 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 30802.7 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/6-31+G**

A	B	C
0.09536	0.04190	0.02911

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.499
C2	0.000	2.703
C3	1.264	-1.907
C4	-1.264	-1.907
C5	1.591	-0.551
C6	-1.591	-0.551
C7	0.746	0.553
C8	-0.746	0.553
C9	1.148	1.898
C10	-1.148	1.898
H11	0.000	-3.587
H12	0.000	3.787
H13	2.106	-2.595
H14	-2.106	-2.595
H15	2.656	-0.320
H16	-2.656	-0.320
H17	2.175	2.243
H18	-2.175	2.243

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2019	1.3957	1.3957	2.5154	2.5154	3.1419	3.1419	4.5442	4.5442	1.0886	6.2863	2.1084	2.1084	3.4354	3.4354	5.2169	5.2169
C2	5.2019		4.7806	4.7806	3.6217	3.6217	2.2756	2.2756	1.4020	1.4020	6.2905	1.0844	5.7016	5.7016	4.0239	4.0239	2.2228	2.2228
C3	1.3957	4.7806		2.5284	1.3956	3.1611	2.5145	3.1772	3.8071	4.5054	2.1026	5.8335	1.0873	3.4398	2.1112	4.2294	4.2492	5.3901
C4	1.3957	4.7806	2.5284		3.1611	1.3956	3.1772	2.5145	4.5054	3.8071	2.1026	5.8335	3.4398	1.0873	4.2294	2.1112	5.3901	4.2492
C5	2.5154	3.6217	1.3956	3.1611		3.1818	1.3900	2.5844	2.4883	3.6737	3.4284	4.6205	2.1087	4.2249	1.0897	4.2531	2.8540	4.6888
C6	2.5154	3.6217	3.1611	1.3956	3.1818		2.5844	1.3900	3.6737	2.4883	3.4284	4.6205	4.2249	2.1087	4.2531	1.0897	4.6888	2.8540
C7	3.1419	2.2756	2.5145	3.1772	1.3900	2.5844		1.4919	1.4036	2.3227	4.2073	3.3192	3.4298	4.2482	2.1000	3.5121	2.2130	3.3743
C8	3.1419	2.2756	3.1772	2.5145	2.5844	1.3900	1.4919		2.3227	1.4036	4.2073	3.3192	4.2482	3.4298	3.5121	2.1000	3.3743	2.2130
C9	4.5442	1.4020	3.8071	4.5054	2.4883	3.6737	1.4036	2.3227		2.2958	5.6043	2.2108	4.5944	5.5479	2.6820	4.4031	1.0833	3.3405
C10	4.5442	1.4020	4.5054	3.8071	3.6737	2.4883	2.3227	1.4036	2.2958		5.6043	2.2108	5.5479	4.5944	4.4031	2.6820	3.3405	1.0833
H11	1.0886	6.2905	2.1026	2.1026	3.4284	3.4284	4.2073	4.2073	5.6043	5.6043		7.3749	2.3281	2.3281	4.2108	4.2108	6.2230	6.2230
H12	6.2863	1.0844	5.8335	5.8335	4.6205	4.6205	3.3192	3.3192	2.2108	2.2108	7.3749		6.7213	6.7213	4.8912	4.8912	2.6673	2.6673
H13	2.1084	5.7016	1.0873	3.4398	2.1087	4.2249	3.4298	4.2482	4.5944	5.5479	2.3281	6.7213		4.2123	2.3410	5.2778	4.8390	6.4604
H14	2.1084	5.7016	3.4398	1.0873	4.2249	2.1087	4.2482	3.4298	5.5479	4.5944	2.3281	6.7213	4.2123		5.2778	2.3410	6.4604	4.8390
H15	3.4354	4.0239	2.1112	4.2294	1.0897	4.2531	2.1000	3.5121	2.6820	4.4031	4.2108	4.8912	2.3410	5.2778		5.3118	2.6078	5.4684
H16	3.4354	4.0239	4.2294	2.1112	4.2531	1.0897	3.5121	2.1000	4.4031	2.6820	4.2108	4.8912	5.2778	2.3410	5.3118		5.4684	2.6078
H17	5.2169	2.2228	4.2492	5.3901	2.8540	4.6888	2.2130	3.3743	1.0833	3.3405	6.2230	2.6673	4.8390	6.4604	2.6078	5.4684		4.3494
H18	5.2169	2.2228	5.3901	4.2492	4.6888	2.8540	3.3743	2.2130	3.3405	1.0833	6.2230	2.6673	6.4604	4.8390	5.4684	2.6078	4.3494

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.613	C1	C3	H13	115.672
C1	C4	C6	128.613	C1	C4	H14	115.672
C2	C9	C7	108.401	C2	C9	H17	126.378
C2	C10	C8	108.401	C2	C10	H18	126.378
C3	C1	C4	129.852	C3	C1	H11	115.074
C3	C5	C7	129.024	C3	C5	H15	115.761
C4	C1	H11	115.074	C4	C6	C8	129.024
C4	C6	H16	115.761	C5	C3	H13	115.715
C5	C7	C8	127.437	C5	C7	C9	125.921
C6	C4	H14	115.715	C6	C8	C7	127.437
C6	C8	C10	125.921	C7	C5	H15	115.215
C7	C8	C10	106.641	C7	C9	H17	125.221
C8	C6	H16	115.215	C8	C7	C9	106.641
C8	C10	H18	125.221	C9	C2	C10	109.915
C9	C2	H12	125.042	C10	C2	H12	125.042

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.076
2	C	-0.168
3	C	-0.289
4	C	-0.289
5	C	0.056
6	C	0.056
7	C	-0.111
8	C	-0.111
9	C	-0.153
10	C	-0.153
11	H	0.156
12	H	0.155
13	H	0.154
14	H	0.154
15	H	0.158
16	H	0.158
17	H	0.151
18	H	0.151

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	-1.133	1.133
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.836	0.000	0.000
y	0.000	-50.818	0.000
z	0.000	0.000	-51.809

Traceless
	x	y	z
x	-13.522	0.000	0.000
y	0.000	7.505	0.000
z	0.000	0.000	6.017

Polar
3z²-r²	12.034
x²-y²	-14.018
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	9.132	0.000	0.000
y	0.000	18.819	0.000
z	0.000	0.000	28.295

<r²> (average value of r²) Å²

<r²>	365.795
(<r²>)^1/2	19.126

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)