CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-385.687049
Energy at 298.15K
HF Energy	-385.102907
Nuclear repulsion energy	455.380525

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 B2PLYP=FULL/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/aug-cc-pVTZ

A	B	C
0.09575	0.04213	0.02926

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

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.492
C2	0.000	2.697
C3	1.261	-1.902
C4	-1.261	-1.902
C5	1.589	-0.549
C6	-1.589	-0.549
C7	0.746	0.551
C8	-0.746	0.551
C9	1.146	1.893
C10	-1.146	1.893
H11	0.000	-3.574
H12	0.000	3.776
H13	2.097	-2.587
H14	-2.097	-2.587
H15	2.648	-0.320
H16	-2.648	-0.320
H17	2.167	2.235
H18	-2.167	2.235

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1890	1.3920	1.3920	2.5097	2.5097	3.1325	3.1325	4.5317	4.5317	1.0827	6.2678	2.0996	2.0996	3.4248	3.4248	5.2003	5.2003
C2	5.1890		4.7690	4.7690	3.6142	3.6142	2.2725	2.2725	1.3998	1.3998	6.2717	1.0788	5.6857	5.6857	4.0151	4.0151	2.2159	2.2159
C3	1.3920	4.7690		2.5218	1.3922	3.1546	2.5062	3.1690	3.7966	4.4935	2.0945	5.8164	1.0814	3.4275	2.1040	4.2172	4.2355	5.3731
C4	1.3920	4.7690	2.5218		3.1546	1.3922	3.1690	2.5062	4.4935	3.7966	2.0945	5.8164	3.4275	1.0814	4.2172	2.1040	5.3731	4.2355
C5	2.5097	3.6142	1.3922	3.1546		3.1777	1.3856	2.5807	2.4817	3.6660	3.4172	4.6077	2.1009	4.2123	1.0840	4.2435	2.8439	4.6756
C6	2.5097	3.6142	3.1546	1.3922	3.1777		2.5807	1.3856	3.6660	2.4817	3.4172	4.6077	4.2123	2.1009	4.2435	1.0840	4.6756	2.8439
C7	3.1325	2.2725	2.5062	3.1690	1.3856	2.5807		1.4917	1.4004	2.3192	4.1919	3.3105	3.4167	4.2346	2.0925	3.5043	2.2043	3.3652
C8	3.1325	2.2725	3.1690	2.5062	2.5807	1.3856	1.4917		2.3192	1.4004	4.1919	3.3105	4.2346	3.4167	3.5043	2.0925	3.3652	2.2043
C9	4.5317	1.3998	3.7966	4.4935	2.4817	3.6660	1.4004	2.3192		2.2911	5.5859	2.2043	4.5802	5.5307	2.6753	4.3924	1.0776	3.3305
C10	4.5317	1.3998	4.4935	3.7966	3.6660	2.4817	2.3192	1.4004	2.2911		5.5859	2.2043	5.5307	4.5802	4.3924	2.6753	3.3305	1.0776
H11	1.0827	6.2717	2.0945	2.0945	3.4172	3.4172	4.1919	4.1919	5.5859	5.5859		7.3505	2.3180	2.3180	4.1956	4.1956	6.2009	6.2009
H12	6.2678	1.0788	5.8164	5.8164	4.6077	4.6077	3.3105	3.3105	2.2043	2.2043	7.3505		6.7002	6.7002	4.8781	4.8781	2.6591	2.6591
H13	2.0996	5.6857	1.0814	3.4275	2.1009	4.2123	3.4167	4.2346	4.5802	5.5307	2.3180	6.7002		4.1948	2.3330	5.2595	4.8233	6.4379
H14	2.0996	5.6857	3.4275	1.0814	4.2123	2.1009	4.2346	3.4167	5.5307	4.5802	2.3180	6.7002	4.1948		5.2595	2.3330	6.4379	4.8233
H15	3.4248	4.0151	2.1040	4.2172	1.0840	4.2435	2.0925	3.5043	2.6753	4.3924	4.1956	4.8781	2.3330	5.2595		5.2970	2.6007	5.4519
H16	3.4248	4.0151	4.2172	2.1040	4.2435	1.0840	3.5043	2.0925	4.3924	2.6753	4.1956	4.8781	5.2595	2.3330	5.2970		5.4519	2.6007
H17	5.2003	2.2159	4.2355	5.3731	2.8439	4.6756	2.2043	3.3652	1.0776	3.3305	6.2009	2.6591	4.8233	6.4379	2.6007	5.4519		4.3345
H18	5.2003	2.2159	5.3731	4.2355	4.6756	2.8439	3.3652	2.2043	3.3305	1.0776	6.2009	2.6591	6.4379	4.8233	5.4519	2.6007	4.3345

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.691	C1	C3	H13	115.604
C1	C4	C6	128.691	C1	C4	H14	115.604
C2	C9	C7	108.497	C2	C9	H17	126.382
C2	C10	C8	108.497	C2	C10	H18	126.382
C3	C1	C4	129.869	C3	C1	H11	115.066
C3	C5	C7	128.901	C3	C5	H15	115.798
C4	C1	H11	115.066	C4	C6	C8	128.901
C4	C6	H16	115.798	C5	C3	H13	115.705
C5	C7	C8	127.474	C5	C7	C9	125.944
C6	C4	H14	115.705	C6	C8	C7	127.474
C6	C8	C10	125.944	C7	C5	H15	115.300
C7	C8	C10	106.583	C7	C9	H17	125.121
C8	C6	H16	115.300	C8	C7	C9	106.583
C8	C10	H18	125.121	C9	C2	C10	109.841
C9	C2	H12	125.079	C10	C2	H12	125.079

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)