CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-59.333539
Energy at 298.15K
HF Energy	-59.333539
Nuclear repulsion energy	223.326778

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3391	3094	32.92
2	A₁	3357	3063	8.75
3	A₁	3345	3053	45.68
4	A₁	3314	3024	12.28
5	A₁	3298	3009	0.26
6	A₁	1765	1611	143.08
7	A₁	1698	1550	5.56
8	A₁	1600	1460	18.64
9	A₁	1550	1414	219.32
10	A₁	1385	1263	3.17
11	A₁	1343	1225	0.23
12	A₁	1160	1059	9.49
13	A₁	1010	922	3.07
14	A₁	984	898	4.20
15	A₁	898	819	12.97
16	A₁	713	650	1.24
17	A₁	440	402	2.49
18	A₂	1151	1051	0.00
19	A₂	998	910	0.00
20	A₂	914	834	0.00
21	A₂	797	728	0.00
22	A₂	478	436	0.00
23	A₂	186	170	0.00
24	B₁	1158	1057	0.18
25	B₁	1120	1022	9.84
26	B₁	1064	971	0.11
27	B₁	886	808	199.82
28	B₁	830	758	8.74
29	B₁	673	614	3.41
30	B₁	634	578	11.52
31	B₁	360	328	13.95
32	B₁	190	174	1.91
33	B₂	3374	3079	25.23
34	B₂	3334	3042	63.65
35	B₂	3305	3016	9.48
36	B₂	1759	1605	13.38
37	B₂	1627	1484	19.56
38	B₂	1602	1462	16.86
39	B₂	1532	1398	2.20
40	B₂	1429	1304	1.42
41	B₂	1403	1280	10.13
42	B₂	1321	1205	4.57
43	B₂	1232	1125	0.17
44	B₂	1138	1038	1.19
45	B₂	926	845	10.14
46	B₂	576	526	0.13
47	B₂	362	330	0.61
48	B₂	188i	172i	26.19

Unscaled Zero Point Vibrational Energy (zpe) 33710.8 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 30761.1 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 HF/CEP-121G

A	B	C
0.09461	0.04148	0.02884

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.511
C2	0.000	2.719
C3	1.272	-1.918
C4	-1.272	-1.918
C5	1.600	-0.555
C6	-1.600	-0.555
C7	0.749	0.556
C8	-0.749	0.556
C9	1.153	1.909
C10	-1.153	1.909
H11	0.000	-3.588
H12	0.000	3.792
H13	2.104	-2.599
H14	-2.104	-2.599
H15	2.654	-0.330
H16	-2.654	-0.330
H17	2.169	2.252
H18	-2.169	2.252

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2297	1.4031	1.4031	2.5266	2.5266	3.1565	3.1565	4.5675	4.5675	1.0776	6.3027	2.1063	2.1063	3.4353	3.4353	5.2334	5.2334
C2	5.2297		4.8079	4.8079	3.6438	3.6438	2.2891	2.2891	1.4091	1.4091	6.3073	1.0730	5.7192	5.7192	4.0419	4.0419	2.2183	2.2183
C3	1.4031	4.8079		2.5433	1.4017	3.1782	2.5281	3.1937	3.8284	4.5301	2.0995	5.8496	1.0760	3.4441	2.1055	4.2347	4.2653	5.4059
C4	1.4031	4.8079	2.5433		3.1782	1.4017	3.1937	2.5281	4.5301	3.8284	2.0995	5.8496	3.4441	1.0760	4.2347	2.1055	5.4059	4.2653
C5	2.5266	3.6438	1.4017	3.1782		3.1992	1.3992	2.5977	2.5040	3.6942	3.4293	4.6319	2.1055	4.2306	1.0782	4.2596	2.8643	4.6990
C6	2.5266	3.6438	3.1782	1.4017	3.1992		2.5977	1.3992	3.6942	2.5040	3.4293	4.6319	4.2306	2.1055	4.2596	1.0782	4.6990	2.8643
C7	3.1565	2.2891	2.5281	3.1937	1.3992	2.5977		1.4974	1.4123	2.3340	4.2112	3.3218	3.4337	4.2535	2.1009	3.5160	2.2123	3.3748
C8	3.1565	2.2891	3.1937	2.5281	2.5977	1.3992	1.4974		2.3340	1.4123	4.2112	3.3218	4.2535	3.4337	3.5160	2.1009	3.3748	2.2123
C9	4.5675	1.4091	3.8284	4.5301	2.5040	3.6942	1.4123	2.3340		2.3060	5.6169	2.2081	4.6072	5.5616	2.6951	4.4163	1.0722	3.3394
C10	4.5675	1.4091	4.5301	3.8284	3.6942	2.5040	2.3340	1.4123	2.3060		5.6169	2.2081	5.5616	4.6072	4.4163	2.6951	3.3394	1.0722
H11	1.0776	6.3073	2.0995	2.0995	3.4293	3.4293	4.2112	4.2112	5.6169	5.6169		7.3804	2.3254	2.3254	4.2028	4.2028	6.2302	6.2302
H12	6.3027	1.0730	5.8496	5.8496	4.6319	4.6319	3.3218	3.3218	2.2081	2.2081	7.3804		6.7286	6.7286	4.9021	4.9021	2.6597	2.6597
H13	2.1063	5.7192	1.0760	3.4441	2.1055	4.2306	3.4337	4.2535	4.6072	5.5616	2.3254	6.7286		4.2089	2.3351	5.2719	4.8516	6.4648
H14	2.1063	5.7192	3.4441	1.0760	4.2306	2.1055	4.2535	3.4337	5.5616	4.6072	2.3254	6.7286	4.2089		5.2719	2.3351	6.4648	4.8516
H15	3.4353	4.0419	2.1055	4.2347	1.0782	4.2596	2.1009	3.5160	2.6951	4.4163	4.2028	4.9021	2.3351	5.2719		5.3080	2.6270	5.4702
H16	3.4353	4.0419	4.2347	2.1055	4.2596	1.0782	3.5160	2.1009	4.4163	2.6951	4.2028	4.9021	5.2719	2.3351	5.3080		5.4702	2.6270
H17	5.2334	2.2183	4.2653	5.4059	2.8643	4.6990	2.2123	3.3748	1.0722	3.3394	6.2302	2.6597	4.8516	6.4648	2.6270	5.4702		4.3374
H18	5.2334	2.2183	5.4059	4.2653	4.6990	2.8643	3.3748	2.2123	3.3394	1.0722	6.2302	2.6597	6.4648	4.8516	5.4702	2.6270	4.3374

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.534	C1	C3	H13	115.713
C1	C4	C6	128.534	C1	C4	H14	115.713
C2	C9	C7	108.457	C2	C9	H17	126.232
C2	C10	C8	108.457	C2	C10	H18	126.232
C3	C1	C4	129.997	C3	C1	H11	115.001
C3	C5	C7	129.011	C3	C5	H15	115.601
C4	C1	H11	115.001	C4	C6	C8	129.011
C4	C6	H16	115.601	C5	C3	H13	115.753
C5	C7	C8	127.456	C5	C7	C9	125.909
C6	C4	H14	115.753	C6	C8	C7	127.456
C6	C8	C10	125.909	C7	C5	H15	115.388
C7	C8	C10	106.635	C7	C9	H17	125.311
C8	C6	H16	115.388	C8	C7	C9	106.635
C8	C10	H18	125.311	C9	C2	C10	109.817
C9	C2	H12	125.091	C10	C2	H12	125.091

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.005
2	C	-0.159
3	C	-0.275
4	C	-0.275
5	C	-0.194
6	C	-0.194
7	C	0.218
8	C	0.218
9	C	-0.403
10	C	-0.403
11	H	0.156
12	H	0.193
13	H	0.155
14	H	0.155
15	H	0.192
16	H	0.192
17	H	0.209
18	H	0.209

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	-1.801	1.801
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-66.646	0.000	0.000
y	0.000	-51.102	0.000
z	0.000	0.000	-52.999

Traceless
	x	y	z
x	-14.596	0.000	0.000
y	0.000	8.721	0.000
z	0.000	0.000	5.875

Polar
3z²-r²	11.750
x²-y²	-15.544
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	6.916	0.000	0.000
y	0.000	17.646	0.000
z	0.000	0.000	26.765

<r²> (average value of r²) Å²

<r²>	285.845
(<r²>)^1/2	16.907

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: HF/CEP-121G

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: HF/CEP-121G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)