CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-383.319568
Energy at 298.15K
HF Energy	-383.319568
Nuclear repulsion energy	457.596572

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3381	3061	19.10
2	A₁	3350	3033	12.63
3	A₁	3336	3021	29.68
4	A₁	3307	2995	10.11
5	A₁	3294	2983	0.17
6	A₁	1770	1603	116.77
7	A₁	1709	1548	9.02
8	A₁	1611	1459	40.51
9	A₁	1542	1396	188.15
10	A₁	1396	1264	1.64
11	A₁	1331	1206	0.01
12	A₁	1162	1052	4.18
13	A₁	1025	928	1.41
14	A₁	977	885	4.81
15	A₁	885	801	12.14
16	A₁	726	657	0.80
17	A₁	438	397	2.59
18	A₂	1110	1005	0.00
19	A₂	970	878	0.00
20	A₂	877	794	0.00
21	A₂	791	717	0.00
22	A₂	471	427	0.00
23	A₂	180	163	0.00
24	B₁	1125	1019	0.10
25	B₁	1096	993	4.00
26	B₁	1050	951	0.01
27	B₁	866	784	105.14
28	B₁	823	746	2.61
29	B₁	668	605	3.03
30	B₁	630	571	7.24
31	B₁	349	316	8.58
32	B₁	188	170	1.22
33	B₂	3371	3052	18.47
34	B₂	3327	3012	44.23
35	B₂	3300	2988	9.90
36	B₂	1775	1607	9.99
37	B₂	1638	1483	12.80
38	B₂	1603	1451	22.76
39	B₂	1533	1388	0.42
40	B₂	1415	1281	2.39
41	B₂	1395	1263	8.88
42	B₂	1311	1187	2.00
43	B₂	1229	1113	0.15
44	B₂	1140	1032	0.07
45	B₂	904	818	5.04
46	B₂	562	509	0.00
47	B₂	360	326	0.76
48	B₂	673i	609i	22.23

Unscaled Zero Point Vibrational Energy (zpe) 33311.1 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 30163.2 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/6-31G(2df,p)

A	B	C
0.09669	0.04253	0.02954

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.478
C2	0.000	2.682
C3	1.256	-1.894
C4	-1.256	-1.894
C5	1.580	-0.549
C6	-1.580	-0.549
C7	0.742	0.550
C8	-0.742	0.550
C9	1.141	1.885
C10	-1.141	1.885
H11	0.000	-3.556
H12	0.000	3.756
H13	2.088	-2.577
H14	-2.088	-2.577
H15	2.635	-0.323
H16	-2.635	-0.323
H17	2.156	2.229
H18	-2.156	2.229

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1596	1.3851	1.3851	2.4938	2.4938	3.1179	3.1179	4.5097	4.5097	1.0778	6.2338	2.0902	2.0902	3.4038	3.4038	5.1775	5.1775
C2	5.1596		4.7449	4.7449	3.5960	3.5960	2.2567	2.2567	1.3912	1.3912	6.2374	1.0741	5.6578	5.6578	3.9959	3.9959	2.2032	2.2032
C3	1.3851	4.7449		2.5120	1.3839	3.1390	2.4978	3.1570	3.7808	4.4749	2.0830	5.7877	1.0762	3.4128	2.0903	4.1959	4.2203	5.3520
C4	1.3851	4.7449	2.5120		3.1390	1.3839	3.1570	2.4978	4.4749	3.7808	2.0830	5.7877	3.4128	1.0762	4.1959	2.0903	5.3520	4.2203
C5	2.4938	3.5960	1.3839	3.1390		3.1601	1.3821	2.5689	2.4730	3.6503	3.3970	4.5852	2.0908	4.1913	1.0784	4.2207	2.8369	4.6557
C6	2.4938	3.5960	3.1390	1.3839	3.1601		2.5689	1.3821	3.6503	2.4730	3.3970	4.5852	4.1913	2.0908	4.2207	1.0784	4.6557	2.8369
C7	3.1179	2.2567	2.4978	3.1570	1.3821	2.5689		1.4838	1.3930	2.3076	4.1726	3.2901	3.4046	4.2174	2.0843	3.4875	2.1952	3.3493
C8	3.1179	2.2567	3.1570	2.4978	2.5689	1.3821	1.4838		2.3076	1.3930	4.1726	3.2901	4.2174	3.4046	3.4875	2.0843	3.3493	2.1952
C9	4.5097	1.3912	3.7808	4.4749	2.4730	3.6503	1.3930	2.3076		2.2811	5.5591	2.1910	4.5614	5.5074	2.6658	4.3733	1.0724	3.3147
C10	4.5097	1.3912	4.4749	3.7808	3.6503	2.4730	2.3076	1.3930	2.2811		5.5591	2.1910	5.5074	4.5614	4.3733	2.6658	3.3147	1.0724
H11	1.0778	6.2374	2.0830	2.0830	3.3970	3.3970	4.1726	4.1726	5.5591	5.5591		7.3115	2.3059	2.3059	4.1706	4.1706	6.1737	6.1737
H12	6.2338	1.0741	5.7877	5.7877	4.5852	4.5852	3.2901	3.2901	2.1910	2.1910	7.3115		6.6679	6.6679	4.8554	4.8554	2.6419	2.6419
H13	2.0902	5.6578	1.0762	3.4128	2.0908	4.1913	3.4046	4.2174	4.5614	5.5074	2.3059	6.6679		4.1757	2.3195	5.2328	4.8065	6.4117
H14	2.0902	5.6578	3.4128	1.0762	4.1913	2.0908	4.2174	3.4046	5.5074	4.5614	2.3059	6.6679	4.1757		5.2328	2.3195	6.4117	4.8065
H15	3.4038	3.9959	2.0903	4.1959	1.0784	4.2207	2.0843	3.4875	2.6658	4.3733	4.1706	4.8554	2.3195	5.2328		5.2691	2.5964	5.4281
H16	3.4038	3.9959	4.1959	2.0903	4.2207	1.0784	3.4875	2.0843	4.3733	2.6658	4.1706	4.8554	5.2328	2.3195	5.2691		5.4281	2.5964
H17	5.1775	2.2032	4.2203	5.3520	2.8369	4.6557	2.1952	3.3493	1.0724	3.3147	6.1737	2.6419	4.8065	6.4117	2.5964	5.4281		4.3124
H18	5.1775	2.2032	5.3520	4.2203	4.6557	2.8369	3.3493	2.1952	3.3147	1.0724	6.1737	2.6419	6.4117	4.8065	5.4281	2.5964	4.3124

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.481	C1	C3	H13	115.681
C1	C4	C6	128.481	C1	C4	H14	115.681
C2	C9	C7	108.302	C2	C9	H17	126.353
C2	C10	C8	108.302	C2	C10	H18	126.353
C3	C1	C4	130.126	C3	C1	H11	114.937
C3	C5	C7	129.124	C3	C5	H15	115.634
C4	C1	H11	114.937	C4	C6	C8	129.124
C4	C6	H16	115.634	C5	C3	H13	115.838
C5	C7	C8	127.332	C5	C7	C9	126.038
C6	C4	H14	115.838	C6	C8	C7	127.332
C6	C8	C10	126.038	C7	C5	H15	115.242
C7	C8	C10	106.629	C7	C9	H17	125.345
C8	C6	H16	115.242	C8	C7	C9	106.629
C8	C10	H18	125.345	C9	C2	C10	110.139
C9	C2	H12	124.931	C10	C2	H12	124.931

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.114
2	C	-0.140
3	C	-0.173
4	C	-0.173
5	C	-0.139
6	C	-0.139
7	C	0.107
8	C	0.107
9	C	-0.255
10	C	-0.255
11	H	0.152
12	H	0.145
13	H	0.144
14	H	0.144
15	H	0.154
16	H	0.154
17	H	0.140
18	H	0.140

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	-1.445	1.445
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.470	0.000	0.000
y	0.000	-50.319	0.000
z	0.000	0.000	-51.515

Traceless
	x	y	z
x	-12.553	0.000	0.000
y	0.000	7.174	0.000
z	0.000	0.000	5.379

Polar
3z²-r²	10.758
x²-y²	-13.151
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	6.039	0.000	0.000
y	0.000	16.880	0.000
z	0.000	0.000	25.490

<r²> (average value of r²) Å²

<r²>	360.518
(<r²>)^1/2	18.987

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)