CCCBDB calculation results Page

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

Energy calculated at QCISD/TZVP

	hartrees
Energy at 0K	-384.801309
Energy at 298.15K
HF Energy	-383.392417
Nuclear repulsion energy	454.217230

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/TZVP

Rotational Constants (cm^-1) from geometry optimized at QCISD/TZVP

A	B	C
0.09512	0.04196	0.02911

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

Geometric Data calculated at QCISD/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.496
C2	0.000	2.702
C3	1.265	-1.906
C4	-1.265	-1.906
C5	1.595	-0.550
C6	-1.595	-0.550
C7	0.748	0.552
C8	-0.748	0.552
C9	1.148	1.897
C10	-1.148	1.897
H11	0.000	-3.582
H12	0.000	3.784
H13	2.103	-2.594
H14	-2.103	-2.594
H15	2.658	-0.322
H16	-2.658	-0.322
H17	2.172	2.242
H18	-2.172	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		5.1985	1.3957	1.3957	2.5165	2.5165	3.1387	3.1387	4.5411	4.5411	1.0859	6.2801	2.1048	2.1048	3.4346	3.4346	5.2127	5.2127
C2	5.1985		4.7782	4.7782	3.6227	3.6227	2.2768	2.2768	1.4025	1.4025	6.2844	1.0816	5.6984	5.6984	4.0261	4.0261	2.2204	2.2204
C3	1.3957	4.7782		2.5291	1.3952	3.1649	2.5111	3.1767	3.8045	4.5038	2.1000	5.8282	1.0846	3.4368	2.1100	4.2307	4.2460	5.3867
C4	1.3957	4.7782	2.5291		3.1649	1.3952	3.1767	2.5111	4.5038	3.8045	2.1000	5.8282	3.4368	1.0846	4.2307	2.1100	5.3867	4.2460
C5	2.5165	3.6227	1.3952	3.1649		3.1909	1.3900	2.5900	2.4879	3.6768	3.4261	4.6183	2.1059	4.2253	1.0873	4.2600	2.8515	4.6897
C6	2.5165	3.6227	3.1649	1.3952	3.1909		2.5900	1.3900	3.6768	2.4879	3.4261	4.6183	4.2253	2.1059	4.2600	1.0873	4.6897	2.8515
C7	3.1387	2.2768	2.5111	3.1767	1.3900	2.5900		1.4967	1.4035	2.3255	4.2013	3.3174	3.4251	4.2456	2.1002	3.5169	2.2102	3.3745
C8	3.1387	2.2768	3.1767	2.5111	2.5900	1.3900	1.4967		2.3255	1.4035	4.2013	3.3174	4.2456	3.4251	3.5169	2.1002	3.3745	2.2102
C9	4.5411	1.4025	3.8045	4.5038	2.4879	3.6768	1.4035	2.3255		2.2970	5.5984	2.2087	4.5915	5.5445	2.6837	4.4062	1.0804	3.3386
C10	4.5411	1.4025	4.5038	3.8045	3.6768	2.4879	2.3255	1.4035	2.2970		5.5984	2.2087	5.5445	4.5915	4.4062	2.6837	3.3386	1.0804
H11	1.0859	6.2844	2.1000	2.1000	3.4261	3.4261	4.2013	4.2013	5.5984	5.5984		7.3660	2.3232	2.3232	4.2071	4.2071	6.2164	6.2164
H12	6.2801	1.0816	5.8282	5.8282	4.6183	4.6183	3.3174	3.3174	2.2087	2.2087	7.3660		6.7156	6.7156	4.8908	4.8908	2.6636	2.6636
H13	2.1048	5.6984	1.0846	3.4368	2.1059	4.2253	3.4251	4.2456	4.5915	5.5445	2.3232	6.7156		4.2051	2.3396	5.2756	4.8369	6.4548
H14	2.1048	5.6984	3.4368	1.0846	4.2253	2.1059	4.2456	3.4251	5.5445	4.5915	2.3232	6.7156	4.2051		5.2756	2.3396	6.4548	4.8369
H15	3.4346	4.0261	2.1100	4.2307	1.0873	4.2600	2.1002	3.5169	2.6837	4.4062	4.2071	4.8908	2.3396	5.2756		5.3168	2.6095	5.4688
H16	3.4346	4.0261	4.2307	2.1100	4.2600	1.0873	3.5169	2.1002	4.4062	2.6837	4.2071	4.8908	5.2756	2.3396	5.3168		5.4688	2.6095
H17	5.2127	2.2204	4.2460	5.3867	2.8515	4.6897	2.2102	3.3745	1.0804	3.3386	6.2164	2.6636	4.8369	6.4548	2.6095	5.4688		4.3445
H18	5.2127	2.2204	5.3867	4.2460	4.6897	2.8515	3.3745	2.2102	3.3386	1.0804	6.2164	2.6636	6.4548	4.8369	5.4688	2.6095	4.3445

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.756	C1	C3	H13	115.556
C1	C4	C6	128.756	C1	C4	H14	115.556
C2	C9	C7	108.464	C2	C9	H17	126.342
C2	C10	C8	108.464	C2	C10	H18	126.342
C3	C1	C4	129.925	C3	C1	H11	115.037
C3	C5	C7	128.736	C3	C5	H15	115.863
C4	C1	H11	115.037	C4	C6	C8	128.736
C4	C6	H16	115.863	C5	C3	H13	115.688
C5	C7	C8	127.545	C5	C7	C9	125.890
C6	C4	H14	115.688	C6	C8	C7	127.545
C6	C8	C10	125.890	C7	C5	H15	115.401
C7	C8	C10	106.565	C7	C9	H17	125.194
C8	C6	H16	115.401	C8	C7	C9	106.565
C8	C10	H18	125.194	C9	C2	C10	109.942
C9	C2	H12	125.029	C10	C2	H12	125.029

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: QCISD/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)