CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-384.866835
Energy at 298.15K
HF Energy	-383.318066
Nuclear repulsion energy	454.461820

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 QCISD/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G(2df,p)

A	B	C
0.09531	0.04198	0.02915

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

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

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.496
C2	0.000	2.701
C3	1.264	-1.905
C4	-1.264	-1.905
C5	1.592	-0.550
C6	-1.592	-0.550
C7	0.747	0.553
C8	-0.747	0.553
C9	1.149	1.896
C10	-1.149	1.896
H11	0.000	-3.583
H12	0.000	3.783
H13	2.103	-2.593
H14	-2.103	-2.593
H15	2.655	-0.321
H16	-2.655	-0.321
H17	2.174	2.240
H18	-2.174	2.240

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1965	1.3949	1.3949	2.5137	2.5137	3.1389	3.1389	4.5398	4.5398	1.0868	6.2789	2.1055	2.1055	3.4325	3.4325	5.2107	5.2107
C2	5.1965		4.7762	4.7762	3.6196	3.6196	2.2741	2.2741	1.4026	1.4026	6.2833	1.0824	5.6964	5.6964	4.0222	4.0222	2.2218	2.2218
C3	1.3949	4.7762		2.5276	1.3942	3.1607	2.5119	3.1760	3.8032	4.5025	2.1001	5.8271	1.0853	3.4366	2.1089	4.2273	4.2439	5.3850
C4	1.3949	4.7762	2.5276		3.1607	1.3942	3.1760	2.5119	4.5025	3.8032	2.1001	5.8271	3.4366	1.0853	4.2273	2.1089	5.3850	4.2439
C5	2.5137	3.6196	1.3942	3.1607		3.1834	1.3891	2.5860	2.4861	3.6737	3.4248	4.6164	2.1061	4.2221	1.0880	4.2531	2.8502	4.6863
C6	2.5137	3.6196	3.1607	1.3942	3.1834		2.5860	1.3891	3.6737	2.4861	3.4248	4.6164	4.2221	2.1061	4.2531	1.0880	4.6863	2.8502
C7	3.1389	2.2741	2.5119	3.1760	1.3891	2.5860		1.4946	1.4021	2.3239	4.2024	3.3155	3.4258	4.2454	2.0983	3.5128	2.2092	3.3730
C8	3.1389	2.2741	3.1760	2.5119	2.5860	1.3891	1.4946		2.3239	1.4021	4.2024	3.3155	4.2454	3.4258	3.5128	2.0983	3.3730	2.2092
C9	4.5398	1.4026	3.8032	4.5025	2.4861	3.6737	1.4021	2.3239		2.2980	5.5980	2.2092	4.5897	5.5436	2.6800	4.4029	1.0807	3.3402
C10	4.5398	1.4026	4.5025	3.8032	3.6737	2.4861	2.3239	1.4021	2.2980		5.5980	2.2092	5.5436	4.5897	4.4029	2.6800	3.3402	1.0807
H11	1.0868	6.2833	2.1001	2.1001	3.4248	3.4248	4.2024	4.2024	5.5980	5.5980		7.3657	2.3244	2.3244	4.2061	4.2061	6.2150	6.2150
H12	6.2789	1.0824	5.8271	5.8271	4.6164	4.6164	3.3155	3.3155	2.2092	2.2092	7.3657		6.7142	6.7142	4.8877	4.8877	2.6656	2.6656
H13	2.1055	5.6964	1.0853	3.4366	2.1061	4.2221	3.4258	4.2454	4.5897	5.5436	2.3244	6.7142		4.2065	2.3387	5.2733	4.8337	6.4537
H14	2.1055	5.6964	3.4366	1.0853	4.2221	2.1061	4.2454	3.4258	5.5436	4.5897	2.3244	6.7142	4.2065		5.2733	2.3387	6.4537	4.8337
H15	3.4325	4.0222	2.1089	4.2273	1.0880	4.2531	2.0983	3.5128	2.6800	4.4029	4.2061	4.8877	2.3387	5.2733		5.3104	2.6054	5.4656
H16	3.4325	4.0222	4.2273	2.1089	4.2531	1.0880	3.5128	2.0983	4.4029	2.6800	4.2061	4.8877	5.2733	2.3387	5.3104		5.4656	2.6054
H17	5.2107	2.2218	4.2439	5.3850	2.8502	4.6863	2.2092	3.3730	1.0807	3.3402	6.2150	2.6656	4.8337	6.4537	2.6054	5.4656		4.3470
H18	5.2107	2.2218	5.3850	4.2439	4.6863	2.8502	3.3730	2.2092	3.3402	1.0807	6.2150	2.6656	6.4537	4.8337	5.4656	2.6054	4.3470

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.647	C1	C3	H13	115.625
C1	C4	C6	128.647	C1	C4	H14	115.625
C2	C9	C7	108.352	C2	C9	H17	126.451
C2	C10	C8	108.352	C2	C10	H18	126.451
C3	C1	C4	129.911	C3	C1	H11	115.044
C3	C5	C7	128.963	C3	C5	H15	115.788
C4	C1	H11	115.044	C4	C6	C8	128.963
C4	C6	H16	115.788	C5	C3	H13	115.728
C5	C7	C8	127.434	C5	C7	C9	125.918
C6	C4	H14	115.728	C6	C8	C7	127.434
C6	C8	C10	125.918	C7	C5	H15	115.249
C7	C8	C10	106.648	C7	C9	H17	125.197
C8	C6	H16	115.249	C8	C7	C9	106.648
C8	C10	H18	125.197	C9	C2	C10	110.000
C9	C2	H12	125.000	C10	C2	H12	125.000

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

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

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)