CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-385.726838
Energy at 298.15K	-385.734891
HF Energy	-385.726838
Nuclear repulsion energy	456.118770

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3253	3119	17.52
2	A₁	3225	3092	8.41
3	A₁	3203	3070	29.59
4	A₁	3174	3042	8.89
5	A₁	3164	3033	0.07
6	A₁	1674	1605	65.31
7	A₁	1605	1538	8.35
8	A₁	1510	1447	32.78
9	A₁	1445	1385	84.31
10	A₁	1320	1266	0.49
11	A₁	1252	1200	0.28
12	A₁	1092	1047	7.96
13	A₁	975	934	1.95
14	A₁	912	874	2.38
15	A₁	834	800	5.83
16	A₁	690	661	0.79
17	A₁	406	389	1.31
18	A₂	993	952	0.00
19	A₂	877	841	0.00
20	A₂	792	759	0.00
21	A₂	722	692	0.00
22	A₂	430	412	0.00
23	A₂	160	153	0.00
24	B₁	1006	964	0.03
25	B₁	977	937	5.89
26	B₁	936	898	0.23
27	B₁	782	750	127.20
28	B₁	741	710	2.90
29	B₁	614	588	1.49
30	B₁	573	549	10.75
31	B₁	318	304	11.50
32	B₁	168	161	2.19
33	B₂	3243	3109	18.00
34	B₂	3194	3062	41.22
35	B₂	3166	3035	15.81
36	B₂	1674	1604	4.17
37	B₂	1568	1503	9.29
38	B₂	1502	1440	8.37
39	B₂	1441	1382	0.84
40	B₂	1343	1287	0.80
41	B₂	1330	1275	4.00
42	B₂	1246	1194	7.67
43	B₂	1194	1145	0.28
44	B₂	1071	1027	0.39
45	B₂	1028	985	14.40
46	B₂	742	712	0.50
47	B₂	495	474	1.95
48	B₂	327	314	0.68

Unscaled Zero Point Vibrational Energy (zpe) 32192.2 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 30859.5 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 B1B95/6-311G*

A	B	C
0.09615	0.04226	0.02936

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.488
C2	0.000	2.691
C3	1.259	-1.899
C4	-1.259	-1.899
C5	1.584	-0.548
C6	-1.584	-0.548
C7	0.743	0.551
C8	-0.743	0.551
C9	1.143	1.890
C10	-1.143	1.890
H11	0.000	-3.573
H12	0.000	3.773
H13	2.098	-2.586
H14	-2.098	-2.586
H15	2.647	-0.319
H16	-2.647	-0.319
H17	2.167	2.234
H18	-2.167	2.234

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1786	1.3897	1.3897	2.5041	2.5041	3.1282	3.1282	4.5238	4.5238	1.0856	6.2603	2.1004	2.1004	3.4215	3.4215	5.1951	5.1951
C2	5.1786		4.7597	4.7597	3.6060	3.6060	2.2652	2.2652	1.3958	1.3958	6.2642	1.0817	5.6787	5.6787	4.0081	4.0081	2.2143	2.2143
C3	1.3897	4.7597		2.5180	1.3895	3.1479	2.5041	3.1643	3.7905	4.4859	2.0946	5.8100	1.0843	3.4266	2.1029	4.2131	4.2319	5.3684
C4	1.3897	4.7597	2.5180		3.1479	1.3895	3.1643	2.5041	4.4859	3.7905	2.0946	5.8100	3.4266	1.0843	4.2131	2.1029	5.3684	4.2319
C5	2.5041	3.6060	1.3895	3.1479		3.1686	1.3844	2.5740	2.4775	3.6579	3.4147	4.6023	2.1014	4.2086	1.0867	4.2371	2.8428	4.6704
C6	2.5041	3.6060	3.1479	1.3895	3.1686		2.5740	1.3844	3.6579	2.4775	3.4147	4.6023	4.2086	2.1014	4.2371	1.0867	4.6704	2.8428
C7	3.1282	2.2652	2.5041	3.1643	1.3844	2.5740		1.4862	1.3968	2.3126	4.1908	3.3062	3.4172	4.2325	2.0929	3.4996	2.2044	3.3615
C8	3.1282	2.2652	3.1643	2.5041	2.5740	1.3844	1.4862		2.3126	1.3968	4.1908	3.3062	4.2325	3.4172	3.4996	2.0929	3.3615	2.2044
C9	4.5238	1.3958	3.7905	4.4859	2.4775	3.6579	1.3968	2.3126		2.2856	5.5810	2.2028	4.5763	5.5257	2.6719	4.3860	1.0803	3.3273
C10	4.5238	1.3958	4.4859	3.7905	3.6579	2.4775	2.3126	1.3968	2.2856		5.5810	2.2028	5.5257	4.5763	4.3860	2.6719	3.3273	1.0803
H11	1.0856	6.2642	2.0946	2.0946	3.4147	3.4147	4.1908	4.1908	5.5810	5.5810		7.3459	2.3188	2.3188	4.1945	4.1945	6.1984	6.1984
H12	6.2603	1.0817	5.8100	5.8100	4.6023	4.6023	3.3062	3.3062	2.2028	2.2028	7.3459		6.6958	6.6958	4.8731	4.8731	2.6574	2.6574
H13	2.1004	5.6787	1.0843	3.4266	2.1014	4.2086	3.4172	4.2325	4.5763	5.5257	2.3188	6.6958		4.1962	2.3323	5.2584	4.8206	6.4360
H14	2.1004	5.6787	3.4266	1.0843	4.2086	2.1014	4.2325	3.4172	5.5257	4.5763	2.3188	6.6958	4.1962		5.2584	2.3323	6.4360	4.8206
H15	3.4215	4.0081	2.1029	4.2131	1.0867	4.2371	2.0929	3.4996	2.6719	4.3860	4.1945	4.8731	2.3323	5.2584		5.2931	2.5979	5.4485
H16	3.4215	4.0081	4.2131	2.1029	4.2371	1.0867	3.4996	2.0929	4.3860	2.6719	4.1945	4.8731	5.2584	2.3323	5.2931		5.4485	2.5979
H17	5.1951	2.2143	4.2319	5.3684	2.8428	4.6704	2.2044	3.3615	1.0803	3.3273	6.1984	2.6574	4.8206	6.4360	2.5979	5.4485		4.3333
H18	5.1951	2.2143	5.3684	4.2319	4.6704	2.8428	3.3615	2.2044	3.3273	1.0803	6.1984	2.6574	6.4360	4.8206	5.4485	2.5979	4.3333

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	115.655
C1	C4	C6	128.588	C1	C4	H14	115.655
C2	C9	C7	108.416	C2	C9	H17	126.356
C2	C10	C8	108.416	C2	C10	H18	126.356
C3	C1	C4	129.904	C3	C1	H11	115.048
C3	C5	C7	129.039	C3	C5	H15	115.720
C4	C1	H11	115.048	C4	C6	C8	129.039
C4	C6	H16	115.720	C5	C3	H13	115.757
C5	C7	C8	127.420	C5	C7	C9	125.953
C6	C4	H14	115.757	C6	C8	C7	127.420
C6	C8	C10	125.953	C7	C5	H15	115.241
C7	C8	C10	106.626	C7	C9	H17	125.229
C8	C6	H16	115.241	C8	C7	C9	106.626
C8	C10	H18	125.229	C9	C2	C10	109.915
C9	C2	H12	125.042	C10	C2	H12	125.042

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.173
2	C	-0.204
3	C	-0.228
4	C	-0.228
5	C	-0.174
6	C	-0.174
7	C	0.008
8	C	0.008
9	C	-0.237
10	C	-0.237
11	H	0.210
12	H	0.200
13	H	0.207
14	H	0.207
15	H	0.210
16	H	0.210
17	H	0.198
18	H	0.198

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	-1.103	1.103
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.020	0.000	0.000
y	0.000	-50.023	0.000
z	0.000	0.000	-50.827

Traceless
	x	y	z
x	-13.594	0.000	0.000
y	0.000	7.400	0.000
z	0.000	0.000	6.194

Polar
3z²-r²	12.389
x²-y²	-13.996
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	6.272	0.000	0.000
y	0.000	17.681	0.000
z	0.000	0.000	26.549

<r²> (average value of r²) Å²

<r²>	362.486
(<r²>)^1/2	19.039

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)