CCCBDB calculation results Page

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

Energy calculated at MP4=FULL/6-31G*

	hartrees
Energy at 0K	-384.722876
Energy at 298.15K
HF Energy	-383.278782
Nuclear repulsion energy	452.085609

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/6-31G*

Rotational Constants (cm^-1) from geometry optimized at MP4=FULL/6-31G*

A	B	C
0.09431	0.04156	0.02885

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

Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.511
C2	0.000	2.714
C3	1.270	-1.915
C4	-1.270	-1.915
C5	1.601	-0.552
C6	-1.601	-0.552
C7	0.752	0.555
C8	-0.752	0.555
C9	1.153	1.905
C10	-1.153	1.905
H11	0.000	-3.604
H12	0.000	3.804
H13	2.116	-2.606
H14	-2.116	-2.606
H15	2.673	-0.322
H16	-2.673	-0.322
H17	2.184	2.253
H18	-2.184	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		5.2247	1.4026	1.4026	2.5299	2.5299	3.1566	3.1566	4.5638	4.5638	1.0935	6.3146	2.1177	2.1177	3.4544	3.4544	5.2408	5.2408
C2	5.2247		4.7998	4.7998	3.6377	3.6377	2.2861	2.2861	1.4084	1.4084	6.3182	1.0899	5.7254	5.7254	4.0448	4.0448	2.2324	2.2324
C3	1.4026	4.7998		2.5394	1.4024	3.1781	2.5236	3.1917	3.8216	4.5233	2.1134	5.8580	1.0925	3.4551	2.1225	4.2519	4.2671	5.4132
C4	1.4026	4.7998	2.5394		3.1781	1.4024	3.1917	2.5236	4.5233	3.8216	2.1134	5.8580	3.4551	1.0925	4.2519	2.1225	5.4132	4.2671
C5	2.5299	3.6377	1.4024	3.1781		3.2029	1.3956	2.6008	2.4978	3.6912	3.4467	4.6411	2.1174	4.2468	1.0956	4.2802	2.8653	4.7119
C6	2.5299	3.6377	3.1781	1.4024	3.2029		2.6008	1.3956	3.6912	2.4978	3.4467	4.6411	4.2468	2.1174	4.2802	1.0956	4.7119	2.8653
C7	3.1566	2.2861	2.5236	3.1917	1.3956	2.6008		1.5038	1.4083	2.3347	4.2267	3.3347	3.4429	4.2681	2.1115	3.5350	2.2216	3.3919
C8	3.1566	2.2861	3.1917	2.5236	2.6008	1.3956	1.5038		2.3347	1.4083	4.2267	3.3347	4.2681	3.4429	3.5350	2.1115	3.3919	2.2216
C9	4.5638	1.4084	3.8216	4.5233	2.4978	3.6912	1.4083	2.3347		2.3059	5.6286	2.2215	4.6129	5.5709	2.6962	4.4266	1.0885	3.3554
C10	4.5638	1.4084	4.5233	3.8216	3.6912	2.4978	2.3347	1.4083	2.3059		5.6286	2.2215	5.5709	4.6129	4.4266	2.6962	3.3554	1.0885
H11	1.0935	6.3182	2.1134	2.1134	3.4467	3.4467	4.2267	4.2267	5.6286	5.6286		7.4081	2.3391	2.3391	4.2326	4.2326	6.2514	6.2514
H12	6.3146	1.0899	5.8580	5.8580	4.6411	4.6411	3.3347	3.3347	2.2215	2.2215	7.4081		6.7503	6.7503	4.9159	4.9159	2.6788	2.6788
H13	2.1177	5.7254	1.0925	3.4551	2.1174	4.2468	3.4429	4.2681	4.6129	5.5709	2.3391	6.7503		4.2311	2.3512	5.3051	4.8599	6.4887
H14	2.1177	5.7254	3.4551	1.0925	4.2468	2.1174	4.2681	3.4429	5.5709	4.6129	2.3391	6.7503	4.2311		5.3051	2.3512	6.4887	4.8599
H15	3.4544	4.0448	2.1225	4.2519	1.0956	4.2802	2.1115	3.5350	2.6962	4.4266	4.2326	4.9159	2.3512	5.3051		5.3452	2.6211	5.4974
H16	3.4544	4.0448	4.2519	2.1225	4.2802	1.0956	3.5350	2.1115	4.4266	2.6962	4.2326	4.9159	5.3051	2.3512	5.3452		5.4974	2.6211
H17	5.2408	2.2324	4.2671	5.4132	2.8653	4.7119	2.2216	3.3919	1.0885	3.3554	6.2514	2.6788	4.8599	6.4887	2.6211	5.4974		4.3686
H18	5.2408	2.2324	5.4132	4.2671	4.7119	2.8653	3.3919	2.2216	3.3554	1.0885	6.2514	2.6788	6.4887	4.8599	5.4974	2.6211	4.3686

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.825	C1	C3	H13	115.593
C1	C4	C6	128.825	C1	C4	H14	115.593
C2	C9	C7	108.508	C2	C9	H17	126.294
C2	C10	C8	108.508	C2	C10	H18	126.294
C3	C1	C4	129.717	C3	C1	H11	115.141
C3	C5	C7	128.819	C3	C5	H15	115.809
C4	C1	H11	115.141	C4	C6	C8	128.819
C4	C6	H16	115.809	C5	C3	H13	115.583
C5	C7	C8	127.498	C5	C7	C9	125.956
C6	C4	H14	115.583	C6	C8	C7	127.498
C6	C8	C10	125.956	C7	C5	H15	115.372
C7	C8	C10	106.546	C7	C9	H17	125.198
C8	C6	H16	115.372	C8	C7	C9	106.546
C8	C10	H18	125.198	C9	C2	C10	109.892
C9	C2	H12	125.054	C10	C2	H12	125.054

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP4=FULL/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)