CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVTZ

	hartrees
Energy at 0K	-384.995402
Energy at 298.15K
HF Energy	-383.406324
Nuclear repulsion energy	455.245384

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 CCD/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at CCD/cc-pVTZ

A	B	C
0.09556	0.04215	0.02925

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

Geometric Data calculated at CCD/cc-pVTZ

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	1.591	-0.549
C6	-1.591	-0.549
C7	0.747	0.551
C8	-0.747	0.551
C9	1.148	1.893
C10	-1.148	1.893
H11	0.000	-3.575
H12	0.000	3.775
H13	2.098	-2.588
H14	-2.098	-2.588
H15	2.651	-0.320
H16	-2.651	-0.320
H17	2.169	2.236
H18	-2.169	2.236

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1870	1.3925	1.3925	2.5109	2.5109	3.1331	3.1331	4.5320	4.5320	1.0833	6.2663	2.1000	2.1000	3.4268	3.4268	5.2014	5.2014
C2	5.1870		4.7668	4.7668	3.6130	3.6130	2.2705	2.2705	1.4004	1.4004	6.2702	1.0794	5.6844	5.6844	4.0145	4.0145	2.2175	2.2175
C3	1.3925	4.7668		2.5226	1.3924	3.1565	2.5061	3.1699	3.7960	4.4944	2.0954	5.8147	1.0820	3.4285	2.1053	4.2196	4.2358	5.3747
C4	1.3925	4.7668	2.5226		3.1565	1.3924	3.1699	2.5061	4.4944	3.7960	2.0954	5.8147	3.4285	1.0820	4.2196	2.1053	5.3747	4.2358
C5	2.5109	3.6130	1.3924	3.1565		3.1811	1.3862	2.5832	2.4813	3.6685	3.4187	4.6067	2.1013	4.2145	1.0845	4.2473	2.8440	4.6787
C6	2.5109	3.6130	3.1565	1.3924	3.1811		2.5832	1.3862	3.6685	2.4813	3.4187	4.6067	4.2145	2.1013	4.2473	1.0845	4.6787	2.8440
C7	3.1331	2.2705	2.5061	3.1699	1.3862	2.5832		1.4937	1.4001	2.3214	4.1931	3.3089	3.4173	4.2362	2.0935	3.5073	2.2049	3.3678
C8	3.1331	2.2705	3.1699	2.5061	2.5832	1.3862	1.4937		2.3214	1.4001	4.1931	3.3089	4.2362	3.4173	3.5073	2.0935	3.3678	2.2049
C9	4.5320	1.4004	3.7960	4.4944	2.4813	3.6685	1.4001	2.3214		2.2952	5.5867	2.2043	4.5802	5.5324	2.6747	4.3956	1.0778	3.3346
C10	4.5320	1.4004	4.4944	3.7960	3.6685	2.4813	2.3214	1.4001	2.2952		5.5867	2.2043	5.5324	4.5802	4.3956	2.6747	3.3346	1.0778
H11	1.0833	6.2702	2.0954	2.0954	3.4187	3.4187	4.1931	4.1931	5.5867	5.5867		7.3496	2.3184	2.3184	4.1978	4.1978	6.2024	6.2024
H12	6.2663	1.0794	5.8147	5.8147	4.6067	4.6067	3.3089	3.3089	2.2043	2.2043	7.3496		6.6994	6.6994	4.8775	4.8775	2.6598	2.6598
H13	2.1000	5.6844	1.0820	3.4285	2.1013	4.2145	3.4173	4.2362	4.5802	5.5324	2.3184	6.6994		4.1956	2.3345	5.2623	4.8242	6.4402
H14	2.1000	5.6844	3.4285	1.0820	4.2145	2.1013	4.2362	3.4173	5.5324	4.5802	2.3184	6.6994	4.1956		5.2623	2.3345	6.4402	4.8242
H15	3.4268	4.0145	2.1053	4.2196	1.0845	4.2473	2.0935	3.5073	2.6747	4.3956	4.1978	4.8775	2.3345	5.2623		5.3012	2.6005	5.4555
H16	3.4268	4.0145	4.2196	2.1053	4.2473	1.0845	3.5073	2.0935	4.3956	2.6747	4.1978	4.8775	5.2623	2.3345	5.3012		5.4555	2.6005
H17	5.2014	2.2175	4.2358	5.3747	2.8440	4.6787	2.2049	3.3678	1.0778	3.3346	6.2024	2.6598	4.8242	6.4402	2.6005	5.4555		4.3387
H18	5.2014	2.2175	5.3747	4.2358	4.6787	2.8440	3.3678	2.2049	3.3346	1.0778	6.2024	2.6598	6.4402	4.8242	5.4555	2.6005	4.3387

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.748	C1	C3	H13	115.563
C1	C4	C6	128.748	C1	C4	H14	115.563
C2	C9	C7	108.337	C2	C9	H17	126.471
C2	C10	C8	108.337	C2	C10	H18	126.471
C3	C1	C4	129.859	C3	C1	H11	115.071
C3	C5	C7	128.831	C3	C5	H15	115.863
C4	C1	H11	115.071	C4	C6	C8	128.831
C4	C6	H16	115.863	C5	C3	H13	115.689
C5	C7	C8	127.492	C5	C7	C9	125.877
C6	C4	H14	115.689	C6	C8	C7	127.492
C6	C8	C10	125.877	C7	C5	H15	115.306
C7	C8	C10	106.631	C7	C9	H17	125.192
C8	C6	H16	115.306	C8	C7	C9	106.631
C8	C10	H18	125.192	C9	C2	C10	110.063
C9	C2	H12	124.969	C10	C2	H12	124.969

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: CCD/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: CCD/cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)