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	hartrees
Energy at 0K	-195.231150
Energy at 298.15K	-195.239741
Nuclear repulsion energy	168.345304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3026	0.00
2	A₁	1506	1448	0.00
3	A₁	1089	1047	0.00
4	A₁	1050	1010	0.00
5	A₁	584	562	0.00
6	A₂	3233	3108	0.00
7	A₂	1169	1124	0.00
8	A₂	846	813	0.00
9	B₁	3232	3107	0.00
10	B₁	1179	1134	0.00
11	B₁	1021	981	0.00
12	B₁	292	281	0.00
13	B₂	3148	3026	44.80
14	B₂	1584	1522	0.02
15	B₂	1455	1398	0.97
16	B₂	1043	1002	36.58
17	B₂	878	843	24.92
18	E	3250	3124	38.83
18	E	3250	3124	38.83
19	E	3138	3017	32.94
19	E	3138	3017	32.94
20	E	1482	1424	4.88
20	E	1482	1424	4.88
21	E	1188	1142	7.67
21	E	1188	1142	7.67
22	E	1108	1065	3.88
22	E	1108	1065	3.88
23	E	874	840	6.32
23	E	874	840	6.32
24	E	793	762	3.25
24	E	793	762	3.25
25	E	312	300	0.72
25	E	312	300	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.778	1.286
C3	0.000	-0.778	1.286
C4	-0.778	0.000	-1.286
C5	0.778	0.000	-1.286
H6	0.914	1.282	1.592
H7	-0.914	1.282	1.592
H8	-0.914	-1.282	1.592
H9	0.914	-1.282	1.592
H10	-1.282	-0.914	-1.592
H11	-1.282	0.914	-1.592
H12	1.282	0.914	-1.592
H13	1.282	-0.914	-1.592

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5029	1.5029	1.5029	1.5029	2.2387	2.2387	2.2387	2.2387	2.2387	2.2387	2.2387	2.2387
C2	1.5029		1.5558	2.7972	2.7972	1.0875	1.0875	2.2742	2.2742	3.5757	3.1531	3.1531	3.5757
C3	1.5029	1.5558		2.7972	2.7972	2.2742	2.2742	1.0875	1.0875	3.1531	3.5757	3.5757	3.1531
C4	1.5029	2.7972	2.7972		1.5558	3.5757	3.1531	3.1531	3.5757	1.0875	1.0875	2.2742	2.2742
C5	1.5029	2.7972	2.7972	1.5558		3.1531	3.5757	3.5757	3.1531	2.2742	2.2742	1.0875	1.0875
H6	2.2387	1.0875	2.2742	3.5757	3.1531		1.8274	3.1487	2.5641	4.4470	3.8846	3.2256	3.8846
H7	2.2387	1.0875	2.2742	3.1531	3.5757	1.8274		2.5641	3.1487	3.8846	3.2256	3.8846	4.4470
H8	2.2387	2.2742	1.0875	3.1531	3.5757	3.1487	2.5641		1.8274	3.2256	3.8846	4.4470	3.8846
H9	2.2387	2.2742	1.0875	3.5757	3.1531	2.5641	3.1487	1.8274		3.8846	4.4470	3.8846	3.2256
H10	2.2387	3.5757	3.1531	1.0875	2.2742	4.4470	3.8846	3.2256	3.8846		1.8274	3.1487	2.5641
H11	2.2387	3.1531	3.5757	1.0875	2.2742	3.8846	3.2256	3.8846	4.4470	1.8274		2.5641	3.1487
H12	2.2387	3.1531	3.5757	2.2742	1.0875	3.2256	3.8846	4.4470	3.8846	3.1487	2.5641		1.8274
H13	2.2387	3.5757	3.1531	2.2742	1.0875	3.8846	4.4470	3.8846	3.2256	2.5641	3.1487	1.8274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.827	C1	C2	H6	118.721
C1	C2	H7	118.721	C1	C3	C2	58.827
C1	C3	H8	118.721	C1	C3	H9	118.721
C1	C4	C5	58.827	C1	C4	H10	118.721
C1	C4	H11	118.721	C1	C5	C4	58.827
C1	C5	H12	118.721	C1	C5	H13	118.721
C2	C1	C3	62.345	C2	C1	C4	137.060
C2	C1	C5	137.060	C2	C3	H8	117.620
C2	C3	H9	117.620	C3	C1	C4	137.060
C3	C1	C5	137.060	C3	C2	H6	117.620
C3	C2	H7	117.620	C4	C1	C5	62.345
C4	C5	H12	117.620	C4	C5	H13	117.620
C5	C4	H10	117.620	C5	C4	H11	117.620
H6	C2	H7	114.332	H8	C3	H9	114.332
H10	C4	H11	114.332	H12	C5	H13	114.332

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: B3LYP/LANL2DZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.187
2	C	-0.477
3	C	-0.477
4	C	-0.477
5	C	-0.477
6	H	0.215
7	H	0.215
8	H	0.215
9	H	0.215
10	H	0.215
11	H	0.215
12	H	0.215
13	H	0.215

<r²>	113.713
(<r²>)^1/2	10.664

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)