CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-385.449601
Energy at 298.15K	-385.457729
HF Energy	-385.449601
Nuclear repulsion energy	453.754869

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3132	7.52
2	A₁	3227	3105	5.23
3	A₁	3204	3083	16.18
4	A₁	3176	3056	5.22
5	A₁	3166	3046	0.28
6	A₁	1669	1605	71.51
7	A₁	1592	1532	7.79
8	A₁	1493	1436	41.43
9	A₁	1432	1378	74.33
10	A₁	1308	1259	0.97
11	A₁	1240	1193	0.10
12	A₁	1080	1039	8.20
13	A₁	972	935	3.34
14	A₁	904	870	2.52
15	A₁	831	800	5.79
16	A₁	689	663	0.90
17	A₁	407	392	1.51
18	A₂	997	959	0.00
19	A₂	880	847	0.00
20	A₂	801	771	0.00
21	A₂	735	708	0.00
22	A₂	431	414	0.00
23	A₂	163	156	0.00
24	B₁	1019	980	0.00
25	B₁	978	941	5.60
26	B₁	925	890	0.05
27	B₁	783	753	120.89
28	B₁	739	711	1.96
29	B₁	615	592	1.03
30	B₁	574	552	11.79
31	B₁	322	310	11.94
32	B₁	170	164	2.15
33	B₂	3246	3123	8.90
34	B₂	3196	3075	24.36
35	B₂	3167	3048	10.92
36	B₂	1663	1600	6.56
37	B₂	1561	1502	7.86
38	B₂	1481	1425	6.92
39	B₂	1422	1368	0.82
40	B₂	1337	1286	0.03
41	B₂	1310	1261	4.49
42	B₂	1237	1191	8.98
43	B₂	1184	1139	0.03
44	B₂	1066	1025	0.00
45	B₂	1030	992	12.86
46	B₂	746	718	0.19
47	B₂	496	478	1.73
48	B₂	333	321	0.89

Unscaled Zero Point Vibrational Energy (zpe) 32126.4 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 30912.0 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/aug-cc-pVDZ

A	B	C
0.09512	0.04186	0.02907

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.499
C2	0.000	2.705
C3	1.266	-1.908
C4	-1.266	-1.908
C5	1.593	-0.551
C6	-1.593	-0.551
C7	0.746	0.552
C8	-0.746	0.552
C9	1.149	1.899
C10	-1.149	1.899
H11	0.000	-3.592
H12	0.000	3.795
H13	2.110	-2.600
H14	-2.110	-2.600
H15	2.662	-0.318
H16	-2.662	-0.318
H17	2.180	2.244
H18	-2.180	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		5.2044	1.3967	1.3967	2.5169	2.5169	3.1413	3.1413	4.5452	4.5452	1.0929	6.2936	2.1121	2.1121	3.4413	3.4413	5.2198	5.2198
C2	5.2044		4.7839	4.7839	3.6249	3.6249	2.2784	2.2784	1.4039	1.4039	6.2973	1.0892	5.7095	5.7095	4.0283	4.0283	2.2288	2.2288
C3	1.3967	4.7839		2.5310	1.3965	3.1647	2.5149	3.1781	3.8085	4.5079	2.1063	5.8414	1.0915	3.4454	2.1163	4.2372	4.2513	5.3954
C4	1.3967	4.7839	2.5310		3.1647	1.3965	3.1781	2.5149	4.5079	3.8085	2.1063	5.8414	3.4454	1.0915	4.2372	2.1163	5.3954	4.2513
C5	2.5169	3.6249	1.3965	3.1647		3.1865	1.3910	2.5862	2.4892	3.6767	3.4334	4.6281	2.1135	4.2323	1.0937	4.2616	2.8552	4.6955
C6	2.5169	3.6249	3.1647	1.3965	3.1865		2.5862	1.3910	3.6767	2.4892	3.4334	4.6281	4.2323	2.1135	4.2616	1.0937	4.6955	2.8552
C7	3.1413	2.2784	2.5149	3.1781	1.3910	2.5862		1.4917	1.4052	2.3243	4.2110	3.3268	3.4349	4.2535	2.1046	3.5173	2.2176	3.3798
C8	3.1413	2.2784	3.1781	2.5149	2.5862	1.3910	1.4917		2.3243	1.4052	4.2110	3.3268	4.2535	3.4349	3.5173	2.1046	3.3798	2.2176
C9	4.5452	1.4039	3.8085	4.5079	2.4892	3.6767	1.4052	2.3243		2.2979	5.6094	2.2169	4.6001	5.5549	2.6838	4.4087	1.0876	3.3472
C10	4.5452	1.4039	4.5079	3.8085	3.6767	2.4892	2.3243	1.4052	2.2979		5.6094	2.2169	5.5549	4.6001	4.4087	2.6838	3.3472	1.0876
H11	1.0929	6.2973	2.1063	2.1063	3.4334	3.4334	4.2110	4.2110	5.6094	5.6094		7.3865	2.3313	2.3313	4.2195	4.2195	6.2295	6.2295
H12	6.2936	1.0892	5.8414	5.8414	4.6281	4.6281	3.3268	3.3268	2.2169	2.2169	7.3865		6.7336	6.7336	4.8989	4.8989	2.6758	2.6758
H13	2.1121	5.7095	1.0915	3.4454	2.1135	4.2323	3.4349	4.2535	4.6001	5.5549	2.3313	6.7336		4.2195	2.3479	5.2893	4.8441	6.4703
H14	2.1121	5.7095	3.4454	1.0915	4.2323	2.1135	4.2535	3.4349	5.5549	4.6001	2.3313	6.7336	4.2195		5.2893	2.3479	6.4703	4.8441
H15	3.4413	4.0283	2.1163	4.2372	1.0937	4.2616	2.1046	3.5173	2.6838	4.4087	4.2195	4.8989	2.3479	5.2893		5.3239	2.6065	5.4782
H16	3.4413	4.0283	4.2372	2.1163	4.2616	1.0937	3.5173	2.1046	4.4087	2.6838	4.2195	4.8989	5.2893	2.3479	5.3239		5.4782	2.6065
H17	5.2198	2.2288	4.2513	5.3954	2.8552	4.6955	2.2176	3.3798	1.0876	3.3472	6.2295	2.6758	4.8441	6.4703	2.6065	5.4782		4.3608
H18	5.2198	2.2288	5.3954	4.2513	4.6955	2.8552	3.3798	2.2176	3.3472	1.0876	6.2295	2.6758	6.4703	4.8441	5.4782	2.6065	4.3608

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.600	C1	C3	H13	115.635
C1	C4	C6	128.600	C1	C4	H14	115.635
C2	C9	C7	108.406	C2	C9	H17	126.433
C2	C10	C8	108.406	C2	C10	H18	126.433
C3	C1	C4	129.944	C3	C1	H11	115.028
C3	C5	C7	128.896	C3	C5	H15	115.849
C4	C1	H11	115.028	C4	C6	C8	128.896
C4	C6	H16	115.849	C5	C3	H13	115.764
C5	C7	C8	127.532	C5	C7	C9	125.799
C6	C4	H14	115.764	C6	C8	C7	127.532
C6	C8	C10	125.799	C7	C5	H15	115.255
C7	C8	C10	106.670	C7	C9	H17	125.161
C8	C6	H16	115.255	C8	C7	C9	106.670
C8	C10	H18	125.161	C9	C2	C10	109.849
C9	C2	H12	125.075	C10	C2	H12	125.075

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.392
2	C	0.100
3	C	0.381
4	C	0.381
5	C	0.505
6	C	0.505
7	C	1.458
8	C	1.458
9	C	0.166
10	C	0.166
11	H	-0.667
12	H	-0.488
13	H	-0.713
14	H	-0.713
15	H	-0.748
16	H	-0.748
17	H	-0.716
18	H	-0.716

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	-1.053	1.053
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.518	0.000	0.000
y	0.000	-51.123	0.000
z	0.000	0.000	-52.015

Traceless
	x	y	z
x	-12.949	0.000	0.000
y	0.000	7.144	0.000
z	0.000	0.000	5.805

Polar
3z²-r²	11.610
x²-y²	-13.395
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	9.943	0.000	0.000
y	0.000	19.531	0.000
z	0.000	0.000	29.050

<r²> (average value of r²) Å²

<r²>	366.407
(<r²>)^1/2	19.142

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)