CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-385.655681
Energy at 298.15K	-385.663728
HF Energy	-385.655681
Nuclear repulsion energy	455.429186

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3110	13.61
2	A₁	3249	3084	7.59
3	A₁	3221	3058	24.75
4	A₁	3192	3030	8.06
5	A₁	3182	3021	0.14
6	A₁	1685	1599	62.52
7	A₁	1615	1533	7.49
8	A₁	1520	1443	34.40
9	A₁	1454	1380	76.10
10	A₁	1328	1261	0.10
11	A₁	1258	1194	0.31
12	A₁	1099	1043	6.58
13	A₁	981	932	1.14
14	A₁	910	864	2.38
15	A₁	831	788	5.17
16	A₁	692	656	0.76
17	A₁	407	386	1.26
18	A₂	1004	953	0.00
19	A₂	887	842	0.00
20	A₂	803	762	0.00
21	A₂	729	692	0.00
22	A₂	432	410	0.00
23	A₂	163	154	0.00
24	B₁	1016	965	0.05
25	B₁	987	937	6.00
26	B₁	947	899	0.07
27	B₁	792	752	100.07
28	B₁	749	711	4.60
29	B₁	614	583	1.93
30	B₁	574	545	6.30
31	B₁	320	304	7.56
32	B₁	170	161	1.35
33	B₂	3267	3102	13.07
34	B₂	3213	3050	32.73
35	B₂	3184	3022	15.26
36	B₂	1684	1598	3.58
37	B₂	1581	1500	9.07
38	B₂	1511	1434	6.78
39	B₂	1451	1377	0.69
40	B₂	1348	1280	1.08
41	B₂	1334	1266	3.59
42	B₂	1255	1191	6.62
43	B₂	1202	1141	0.38
44	B₂	1077	1022	0.09
45	B₂	1042	990	14.31
46	B₂	746	708	0.53
47	B₂	495	469	1.77
48	B₂	326	310	0.61

Unscaled Zero Point Vibrational Energy (zpe) 32398.2 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 30755.6 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 B1B95/6-31G*

A	B	C
0.09586	0.04213	0.02927

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.492
C2	0.000	2.695
C3	1.261	-1.902
C4	-1.261	-1.902
C5	1.587	-0.549
C6	-1.587	-0.549
C7	0.744	0.553
C8	-0.744	0.553
C9	1.145	1.893
C10	-1.145	1.893
H11	0.000	-3.579
H12	0.000	3.778
H13	2.102	-2.589
H14	-2.102	-2.589
H15	2.650	-0.319
H16	-2.650	-0.319
H17	2.170	2.237
H18	-2.170	2.237

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1868	1.3923	1.3923	2.5086	2.5086	3.1344	3.1344	4.5318	4.5318	1.0868	6.2698	2.1040	2.1040	3.4269	3.4269	5.2034	5.2034
C2	5.1868		4.7667	4.7667	3.6108	3.6108	2.2676	2.2676	1.3976	1.3976	6.2736	1.0830	5.6862	5.6862	4.0129	4.0129	2.2175	2.2175
C3	1.3923	4.7667		2.5223	1.3918	3.1529	2.5087	3.1698	3.7967	4.4932	2.0981	5.8182	1.0854	3.4323	2.1059	4.2192	4.2380	5.3765
C4	1.3923	4.7667	2.5223		3.1529	1.3918	3.1698	2.5087	4.4932	3.7967	2.0981	5.8182	3.4323	1.0854	4.2192	2.1059	5.3765	4.2380
C5	2.5086	3.6108	1.3918	3.1529		3.1730	1.3868	2.5779	2.4813	3.6634	3.4202	4.6083	2.1040	4.2148	1.0878	4.2425	2.8465	4.6768
C6	2.5086	3.6108	3.1529	1.3918	3.1730		2.5779	1.3868	3.6634	2.4813	3.4202	4.6083	4.2148	2.1040	4.2425	1.0878	4.6768	2.8465
C7	3.1344	2.2676	2.5087	3.1698	1.3868	2.5779		1.4882	1.3986	2.3158	4.1981	3.3097	3.4223	4.2389	2.0955	3.5040	2.2069	3.3658
C8	3.1344	2.2676	3.1698	2.5087	2.5779	1.3868	1.4882		2.3158	1.3986	4.1981	3.3097	4.2389	3.4223	3.5040	2.0955	3.3658	2.2069
C9	4.5318	1.3976	3.7967	4.4932	2.4813	3.6634	1.3986	2.3158		2.2892	5.5901	2.2053	4.5826	5.5338	2.6752	4.3918	1.0816	3.3323
C10	4.5318	1.3976	4.4932	3.7967	3.6634	2.4813	2.3158	1.3986	2.2892		5.5901	2.2053	5.5338	4.5826	4.3918	2.6752	3.3323	1.0816
H11	1.0868	6.2736	2.0981	2.0981	3.4202	3.4202	4.1981	4.1981	5.5901	5.5901		7.3566	2.3233	2.3233	4.2010	4.2010	6.2077	6.2077
H12	6.2698	1.0830	5.8182	5.8182	4.6083	4.6083	3.3097	3.3097	2.2053	2.2053	7.3566		6.7045	6.7045	4.8789	4.8789	2.6611	2.6611
H13	2.1040	5.6862	1.0854	3.4323	2.1040	4.2148	3.4223	4.2389	4.5826	5.5338	2.3233	6.7045		4.2036	2.3351	5.2659	4.8265	6.4449
H14	2.1040	5.6862	3.4323	1.0854	4.2148	2.1040	4.2389	3.4223	5.5338	4.5826	2.3233	6.7045	4.2036		5.2659	2.3351	6.4449	4.8265
H15	3.4269	4.0129	2.1059	4.2192	1.0878	4.2425	2.0955	3.5040	2.6752	4.3918	4.2010	4.8789	2.3351	5.2659		5.2995	2.6008	5.4555
H16	3.4269	4.0129	4.2192	2.1059	4.2425	1.0878	3.5040	2.0955	4.3918	2.6752	4.2010	4.8789	5.2659	2.3351	5.2995		5.4555	2.6008
H17	5.2034	2.2175	4.2380	5.3765	2.8465	4.6768	2.2069	3.3658	1.0816	3.3323	6.2077	2.6611	4.8265	6.4449	2.6008	5.4555		4.3397
H18	5.2034	2.2175	5.3765	4.2380	4.6768	2.8465	3.3658	2.2069	3.3323	1.0816	6.2077	2.6611	6.4449	4.8265	5.4555	2.6008	4.3397

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.588	C1	C3	H13	115.691
C1	C4	C6	128.588	C1	C4	H14	115.691
C2	C9	C7	108.378	C2	C9	H17	126.408
C2	C10	C8	108.378	C2	C10	H18	126.408
C3	C1	C4	129.863	C3	C1	H11	115.069
C3	C5	C7	129.075	C3	C5	H15	115.725
C4	C1	H11	115.069	C4	C6	C8	129.075
C4	C6	H16	115.725	C5	C3	H13	115.721
C5	C7	C8	127.406	C5	C7	C9	125.955
C6	C4	H14	115.721	C6	C8	C7	127.406
C6	C8	C10	125.955	C7	C5	H15	115.200
C7	C8	C10	106.639	C7	C9	H17	125.213
C8	C6	H16	115.200	C8	C7	C9	106.639
C8	C10	H18	125.213	C9	C2	C10	109.965
C9	C2	H12	125.018	C10	C2	H12	125.018

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.130
2	C	-0.173
3	C	-0.175
4	C	-0.175
5	C	-0.175
6	C	-0.175
7	C	0.075
8	C	0.075
9	C	-0.208
10	C	-0.208
11	H	0.163
12	H	0.156
13	H	0.159
14	H	0.159
15	H	0.166
16	H	0.166
17	H	0.150
18	H	0.150

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	-1.122	1.122
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.394	0.000	0.000
y	0.000	-49.700	0.000
z	0.000	0.000	-50.516

Traceless
	x	y	z
x	-12.286	0.000	0.000
y	0.000	6.755	0.000
z	0.000	0.000	5.531

Polar
3z²-r²	11.063
x²-y²	-12.694
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	4.892	0.000	0.000
y	0.000	17.085	0.000
z	0.000	0.000	25.700

<r²> (average value of r²) Å²

<r²>	363.023
(<r²>)^1/2	19.053

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)