CCCBDB calculation results Page

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

Energy calculated at MP4=FULL/6-311G**

	hartrees
Energy at 0K	-385.060467
Energy at 298.15K
HF Energy	-383.358645
Nuclear repulsion energy	451.255536

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 MP4=FULL/6-311G**

Rotational Constants (cm^-1) from geometry optimized at MP4=FULL/6-311G**

A	B	C
0.09397	0.04138	0.02873

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

Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.516
C2	0.000	2.722
C3	1.272	-1.919
C4	-1.272	-1.919
C5	1.605	-0.553
C6	-1.605	-0.553
C7	0.753	0.556
C8	-0.753	0.556
C9	1.156	1.909
C10	-1.156	1.909
H11	0.000	-3.608
H12	0.000	3.810
H13	2.117	-2.609
H14	-2.117	-2.609
H15	2.673	-0.321
H16	-2.673	-0.321
H17	2.186	2.253
H18	-2.186	2.253

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2376	1.4055	1.4055	2.5354	2.5354	3.1631	3.1631	4.5738	4.5738	1.0918	6.3258	2.1187	2.1187	3.4589	3.4589	5.2465	5.2465
C2	5.2376		4.8117	4.8117	3.6467	3.6467	2.2925	2.2925	1.4127	1.4127	6.3295	1.0881	5.7359	5.7359	4.0503	4.0503	2.2361	2.2361
C3	1.4055	4.8117		2.5447	1.4057	3.1848	2.5290	3.1979	3.8300	4.5333	2.1146	5.8682	1.0908	3.4586	2.1250	4.2569	4.2709	5.4193
C4	1.4055	4.8117	2.5447		3.1848	1.4057	3.1979	2.5290	4.5333	3.8300	2.1146	5.8682	3.4586	1.0908	4.2569	2.1250	5.4193	4.2709
C5	2.5354	3.6467	1.4057	3.1848		3.2094	1.3987	2.6053	2.5030	3.6992	3.4506	4.6486	2.1191	4.2517	1.0935	4.2843	2.8658	4.7167
C6	2.5354	3.6467	3.1848	1.4057	3.2094		2.6053	1.3987	3.6992	2.5030	3.4506	4.6486	4.2517	2.1191	4.2843	1.0935	4.7167	2.8658
C7	3.1631	2.2925	2.5290	3.1979	1.3987	2.6053		1.5054	1.4119	2.3395	4.2315	3.3395	3.4470	4.2725	2.1116	3.5366	2.2215	3.3938
C8	3.1631	2.2925	3.1979	2.5290	2.6053	1.3987	1.5054		2.3395	1.4119	4.2315	3.3395	4.2725	3.4470	3.5366	2.1116	3.3938	2.2215
C9	4.5738	1.4127	3.8300	4.5333	2.5030	3.6992	1.4119	2.3395		2.3117	5.6369	2.2243	4.6198	5.5793	2.6977	4.4314	1.0865	3.3599
C10	4.5738	1.4127	4.5333	3.8300	3.6992	2.5030	2.3395	1.4119	2.3117		5.6369	2.2243	5.5793	4.6198	4.4314	2.6977	3.3599	1.0865
H11	1.0918	6.3295	2.1146	2.1146	3.4506	3.4506	4.2315	4.2315	5.6369	5.6369		7.4176	2.3403	2.3403	4.2367	4.2367	6.2555	6.2555
H12	6.3258	1.0881	5.8682	5.8682	4.6486	4.6486	3.3395	3.3395	2.2243	2.2243	7.4176		6.7592	6.7592	4.9205	4.9205	2.6840	2.6840
H13	2.1187	5.7359	1.0908	3.4586	2.1191	4.2517	3.4470	4.2725	4.6198	5.5793	2.3403	6.7592		4.2333	2.3551	5.3085	4.8631	6.4932
H14	2.1187	5.7359	3.4586	1.0908	4.2517	2.1191	4.2725	3.4470	5.5793	4.6198	2.3403	6.7592	4.2333		5.3085	2.3551	6.4932	4.8631
H15	3.4589	4.0503	2.1250	4.2569	1.0935	4.2843	2.1116	3.5366	2.6977	4.4314	4.2367	4.9205	2.3551	5.3085		5.3467	2.6199	5.4995
H16	3.4589	4.0503	4.2569	2.1250	4.2843	1.0935	3.5366	2.1116	4.4314	2.6977	4.2367	4.9205	5.3085	2.3551	5.3467		5.4995	2.6199
H17	5.2465	2.2361	4.2709	5.4193	2.8658	4.7167	2.2215	3.3938	1.0865	3.3599	6.2555	2.6840	4.8631	6.4932	2.6199	5.4995		4.3729
H18	5.2465	2.2361	5.4193	4.2709	4.7167	2.8658	3.3938	2.2215	3.3599	1.0865	6.2555	2.6840	6.4932	4.8631	5.4995	2.6199	4.3729

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.820	C1	C3	H13	115.576
C1	C4	C6	128.820	C1	C4	H14	115.576
C2	C9	C7	108.508	C2	C9	H17	126.453
C2	C10	C8	108.508	C2	C10	H18	126.453
C3	C1	C4	129.714	C3	C1	H11	115.143
C3	C5	C7	128.795	C3	C5	H15	115.922
C4	C1	H11	115.143	C4	C6	C8	128.795
C4	C6	H16	115.922	C5	C3	H13	115.604
C5	C7	C8	127.528	C5	C7	C9	125.881
C6	C4	H14	115.604	C6	C8	C7	127.528
C6	C8	C10	125.881	C7	C5	H15	115.283
C7	C8	C10	106.591	C7	C9	H17	125.039
C8	C6	H16	115.283	C8	C7	C9	106.591
C8	C10	H18	125.039	C9	C2	C10	109.802
C9	C2	H12	125.099	C10	C2	H12	125.099

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP4=FULL/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: MP4=FULL/6-311G**

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)