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	hartrees
Energy at 0K	-195.176719
Energy at 298.15K	-195.185329
HF Energy	-195.176719
Nuclear repulsion energy	170.781555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	2993	0.00
2	A₁	1525	1444	0.00
3	A₁	1125	1065	0.00
4	A₁	1068	1012	0.00
5	A₁	630	597	0.00
6	A₂	3240	3069	0.00
7	A₂	1179	1117	0.00
8	A₂	841	796	0.00
9	B₁	3239	3067	0.00
10	B₁	1190	1127	0.00
11	B₁	1035	981	0.00
12	B₁	288	272	0.00
13	B₂	3161	2994	26.40
14	B₂	1638	1552	1.95
15	B₂	1462	1384	0.03
16	B₂	1024	970	7.59
17	B₂	956	906	21.44
18	E	3251	3078	16.31
18	E	3251	3078	16.31
19	E	3158	2991	17.27
19	E	3158	2991	17.27
20	E	1487	1408	0.52
20	E	1487	1408	0.52
21	E	1205	1142	2.11
21	E	1205	1142	2.11
22	E	1082	1025	2.20
22	E	1082	1025	2.20
23	E	921	872	4.35
23	E	921	872	4.35
24	E	784	743	0.21
24	E	784	743	0.21
25	E	296	281	0.31
25	E	296	281	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.761	1.267
C3	0.000	-0.761	1.267
C4	-0.761	0.000	-1.267
C5	0.761	0.000	-1.267
H6	0.915	1.263	1.568
H7	-0.915	1.263	1.568
H8	-0.915	-1.263	1.568
H9	0.915	-1.263	1.568
H10	-1.263	-0.915	-1.568
H11	-1.263	0.915	-1.568
H12	1.263	0.915	-1.568
H13	1.263	-0.915	-1.568

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4782	1.4782	1.4782	1.4782	2.2114	2.2114	2.2114	2.2114	2.2114	2.2114	2.2114	2.2114
C2	1.4782		1.5212	2.7537	2.7537	1.0860	1.0860	2.2408	2.2408	3.5273	3.1079	3.1079	3.5273
C3	1.4782	1.5212		2.7537	2.7537	2.2408	2.2408	1.0860	1.0860	3.1079	3.5273	3.5273	3.1079
C4	1.4782	2.7537	2.7537		1.5212	3.5273	3.1079	3.1079	3.5273	1.0860	1.0860	2.2408	2.2408
C5	1.4782	2.7537	2.7537	1.5212		3.1079	3.5273	3.5273	3.1079	2.2408	2.2408	1.0860	1.0860
H6	2.2114	1.0860	2.2408	3.5273	3.1079		1.8295	3.1187	2.5257	4.3954	3.8339	3.1746	3.8339
H7	2.2114	1.0860	2.2408	3.1079	3.5273	1.8295		2.5257	3.1187	3.8339	3.1746	3.8339	4.3954
H8	2.2114	2.2408	1.0860	3.1079	3.5273	3.1187	2.5257		1.8295	3.1746	3.8339	4.3954	3.8339
H9	2.2114	2.2408	1.0860	3.5273	3.1079	2.5257	3.1187	1.8295		3.8339	4.3954	3.8339	3.1746
H10	2.2114	3.5273	3.1079	1.0860	2.2408	4.3954	3.8339	3.1746	3.8339		1.8295	3.1187	2.5257
H11	2.2114	3.1079	3.5273	1.0860	2.2408	3.8339	3.1746	3.8339	4.3954	1.8295		2.5257	3.1187
H12	2.2114	3.1079	3.5273	2.2408	1.0860	3.1746	3.8339	4.3954	3.8339	3.1187	2.5257		1.8295
H13	2.2114	3.5273	3.1079	2.2408	1.0860	3.8339	4.3954	3.8339	3.1746	2.5257	3.1187	1.8295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.033	C1	C2	H6	118.380
C1	C2	H7	118.380	C1	C3	C2	59.033
C1	C3	H8	118.380	C1	C3	H9	118.380
C1	C4	C5	59.033	C1	C4	H10	118.380
C1	C4	H11	118.380	C1	C5	C4	59.033
C1	C5	H12	118.380	C1	C5	H13	118.380
C2	C1	C3	61.934	C2	C1	C4	137.328
C2	C1	C5	137.328	C2	C3	H8	117.548
C2	C3	H9	117.548	C3	C1	C4	137.328
C3	C1	C5	137.328	C3	C2	H6	117.548
C3	C2	H7	117.548	C4	C1	C5	61.934
C4	C5	H12	117.548	C4	C5	H13	117.548
C5	C4	H10	117.548	C5	C4	H11	117.548
H6	C2	H7	114.769	H8	C3	H9	114.769
H10	C4	H11	114.769	H12	C5	H13	114.769

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: M06-2X/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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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	0.054
2	C	-0.357
3	C	-0.357
4	C	-0.357
5	C	-0.357
6	H	0.172
7	H	0.172
8	H	0.172
9	H	0.172
10	H	0.172
11	H	0.172
12	H	0.172
13	H	0.172

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)