CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-383.178280
Energy at 298.15K	-383.186419
HF Energy	-383.178280
Nuclear repulsion energy	454.398629

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3448	3104	33.16
2	A₁	3416	3076	5.59
3	A₁	3393	3055	52.10
4	A₁	3361	3026	10.63
5	A₁	3347	3014	0.00
6	A₁	1788	1610	144.18
7	A₁	1716	1545	8.64
8	A₁	1618	1457	21.10
9	A₁	1569	1412	215.42
10	A₁	1404	1265	3.14
11	A₁	1362	1226	0.45
12	A₁	1175	1058	11.87
13	A₁	1025	923	3.43
14	A₁	997	897	4.00
15	A₁	908	818	13.08
16	A₁	722	650	1.54
17	A₁	445	400	2.53
18	A₂	1146	1031	0.00
19	A₂	1004	904	0.00
20	A₂	928	836	0.00
21	A₂	808	728	0.00
22	A₂	480	432	0.00
23	A₂	185	167	0.00
24	B₁	1170	1054	0.77
25	B₁	1122	1010	7.14
26	B₁	1081	973	0.11
27	B₁	900	810	204.56
28	B₁	840	756	9.99
29	B₁	683	615	4.58
30	B₁	647	583	19.01
31	B₁	361	325	20.04
32	B₁	191	172	2.66
33	B₂	3428	3087	20.26
34	B₂	3380	3043	63.16
35	B₂	3352	3018	9.97
36	B₂	1780	1603	14.14
37	B₂	1648	1484	19.43
38	B₂	1616	1455	18.75
39	B₂	1550	1396	1.05
40	B₂	1450	1305	1.13
41	B₂	1422	1281	9.21
42	B₂	1342	1208	5.67
43	B₂	1251	1126	0.21
44	B₂	1156	1041	1.80
45	B₂	940	846	11.02
46	B₂	586	528	0.24
47	B₂	368	331	0.72
48	B₂	88	80	25.40

Unscaled Zero Point Vibrational Energy (zpe) 34296.1 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 30880.2 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/SDD

A	B	C
0.09542	0.04184	0.02909

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

Geometric Data calculated at HF/SDD

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.500
C2	0.000	2.707
C3	1.266	-1.909
C4	-1.266	-1.909
C5	1.592	-0.552
C6	-1.592	-0.552
C7	0.745	0.553
C8	-0.745	0.553
C9	1.148	1.900
C10	-1.148	1.900
H11	0.000	-3.575
H12	0.000	3.778
H13	2.097	-2.590
H14	-2.097	-2.590
H15	2.644	-0.327
H16	-2.644	-0.327
H17	2.162	2.242
H18	-2.162	2.242

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2072	1.3972	1.3972	2.5156	2.5156	3.1424	3.1424	4.5473	4.5473	1.0752	6.2774	2.0987	2.0987	3.4223	3.4223	5.2114	5.2114
C2	5.2072		4.7870	4.7870	3.6279	3.6279	2.2796	2.2796	1.4034	1.4034	6.2824	1.0702	5.6970	5.6970	4.0252	4.0252	2.2110	2.2110
C3	1.3972	4.7870		2.5323	1.3954	3.1642	2.5166	3.1792	3.8111	4.5099	2.0924	5.8260	1.0738	3.4311	2.0979	4.2183	4.2467	5.3835
C4	1.3972	4.7870	2.5323		3.1642	1.3954	3.1792	2.5166	4.5099	3.8111	2.0924	5.8260	3.4311	1.0738	4.2183	2.0979	5.3835	4.2467
C5	2.5156	3.6279	1.3954	3.1642		3.1847	1.3927	2.5857	2.4925	3.6776	3.4164	4.6135	2.0988	4.2143	1.0758	4.2427	2.8519	4.6799
C6	2.5156	3.6279	3.1642	1.3954	3.1847		2.5857	1.3927	3.6776	2.4925	3.4164	4.6135	4.2143	2.0988	4.2427	1.0758	4.6799	2.8519
C7	3.1424	2.2796	2.5166	3.1792	1.3927	2.5857		1.4903	1.4061	2.3236	4.1947	3.3096	3.4210	4.2371	2.0933	3.5020	2.2044	3.3618
C8	3.1424	2.2796	3.1792	2.5166	2.5857	1.3927	1.4903		2.3236	1.4061	4.1947	3.3096	4.2371	3.4210	3.5020	2.0933	3.3618	2.2044
C9	4.5473	1.4034	3.8111	4.5099	2.4925	3.6776	1.4061	2.3236		2.2961	5.5942	2.2006	4.5890	5.5396	2.6834	4.3982	1.0696	3.3272
C10	4.5473	1.4034	4.5099	3.8111	3.6776	2.4925	2.3236	1.4061	2.2961		5.5942	2.2006	5.5396	4.5890	4.3982	2.6834	3.3272	1.0696
H11	1.0752	6.2824	2.0924	2.0924	3.4164	3.4164	4.1947	4.1947	5.5942	5.5942		7.3526	2.3167	2.3167	4.1880	4.1880	6.2057	6.2057
H12	6.2774	1.0702	5.8260	5.8260	4.6135	4.6135	3.3096	3.3096	2.2006	2.2006	7.3526		6.7037	6.7037	4.8830	4.8830	2.6514	2.6514
H13	2.0987	5.6970	1.0738	3.4311	2.0988	4.2143	3.4210	4.2371	4.5890	5.5396	2.3167	6.7037		4.1935	2.3277	5.2532	4.8323	6.4405
H14	2.0987	5.6970	3.4311	1.0738	4.2143	2.0988	4.2371	3.4210	5.5396	4.5890	2.3167	6.7037	4.1935		5.2532	2.3277	6.4405	4.8323
H15	3.4223	4.0252	2.0979	4.2183	1.0758	4.2427	2.0933	3.5020	2.6834	4.3982	4.1880	4.8830	2.3277	5.2532		5.2887	2.6145	5.4497
H16	3.4223	4.0252	4.2183	2.0979	4.2427	1.0758	3.5020	2.0933	4.3982	2.6834	4.1880	4.8830	5.2532	2.3277	5.2887		5.4497	2.6145
H17	5.2114	2.2110	4.2467	5.3835	2.8519	4.6799	2.2044	3.3618	1.0696	3.3272	6.2057	2.6514	4.8323	6.4405	2.6145	5.4497		4.3230
H18	5.2114	2.2110	5.3835	4.2467	4.6799	2.8519	3.3618	2.2044	3.3272	1.0696	6.2057	2.6514	6.4405	4.8323	5.4497	2.6145	4.3230

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.530	C1	C3	H13	115.655
C1	C4	C6	128.530	C1	C4	H14	115.655
C2	C9	C7	108.463	C2	C9	H17	126.240
C2	C10	C8	108.463	C2	C10	H18	126.240
C3	C1	C4	129.978	C3	C1	H11	115.011
C3	C5	C7	129.013	C3	C5	H15	115.594
C4	C1	H11	115.011	C4	C6	C8	129.013
C4	C6	H16	115.594	C5	C3	H13	115.815
C5	C7	C8	127.468	C5	C7	C9	125.882
C6	C4	H14	115.815	C6	C8	C7	127.468
C6	C8	C10	125.882	C7	C5	H15	115.393
C7	C8	C10	106.650	C7	C9	H17	125.297
C8	C6	H16	115.393	C8	C7	C9	106.650
C8	C10	H18	125.297	C9	C2	C10	109.774
C9	C2	H12	125.113	C10	C2	H12	125.113

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.118
2	C	-0.237
3	C	-0.253
4	C	-0.253
5	C	-0.305
6	C	-0.305
7	C	0.338
8	C	0.338
9	C	-0.459
10	C	-0.459
11	H	0.197
12	H	0.216
13	H	0.204
14	H	0.204
15	H	0.216
16	H	0.216
17	H	0.231
18	H	0.231

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	-1.817	1.817
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-67.251	0.000	0.000
y	0.000	-50.965	0.000
z	0.000	0.000	-52.868

Traceless
	x	y	z
x	-15.334	0.000	0.000
y	0.000	9.094	0.000
z	0.000	0.000	6.240

Polar
3z²-r²	12.480
x²-y²	-16.285
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	6.097	0.000	0.000
y	0.000	16.763	0.000
z	0.000	0.000	25.725

<r²> (average value of r²) Å²

<r²>	366.488
(<r²>)^1/2	19.144

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: HF/SDD

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/SDD

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)