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	hartrees
Energy at 0K	-195.169633
Energy at 298.15K	-195.178282
Nuclear repulsion energy	170.998283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3007	0.00
2	A₁	1522	1445	0.00
3	A₁	1125	1068	0.00
4	A₁	1072	1018	0.00
5	A₁	631	599	0.00
6	A₂	3243	3078	0.00
7	A₂	1186	1126	0.00
8	A₂	841	798	0.00
9	B₁	3242	3077	0.00
10	B₁	1196	1136	0.00
11	B₁	1036	983	0.00
12	B₁	293	278	0.00
13	B₂	3167	3006	36.66
14	B₂	1633	1550	1.41
15	B₂	1461	1387	0.12
16	B₂	1029	977	7.26
17	B₂	954	905	22.09
18	E	3255	3090	22.88
18	E	3255	3090	22.88
19	E	3163	3003	23.73
19	E	3163	3003	23.73
20	E	1487	1411	0.54
20	E	1487	1411	0.54
21	E	1203	1142	2.43
21	E	1203	1142	2.43
22	E	1087	1032	2.38
22	E	1087	1032	2.38
23	E	917	870	4.28
23	E	917	870	4.28
24	E	797	756	0.34
24	E	797	756	0.34
25	E	306	291	0.33
25	E	306	291	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.758	1.266
C3	0.000	-0.758	1.266
C4	-0.758	0.000	-1.266
C5	0.758	0.000	-1.266
H6	0.912	1.263	1.569
H7	-0.912	1.263	1.569
H8	-0.912	-1.263	1.569
H9	0.912	-1.263	1.569
H10	-1.263	-0.912	-1.569
H11	-1.263	0.912	-1.569
H12	1.263	0.912	-1.569
H13	1.263	-0.912	-1.569

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4761	1.4761	1.4761	1.4761	2.2108	2.2108	2.2108	2.2108	2.2108	2.2108	2.2108	2.2108
C2	1.4761		1.5170	2.7504	2.7504	1.0853	1.0853	2.2381	2.2381	3.5247	3.1074	3.1074	3.5247
C3	1.4761	1.5170		2.7504	2.7504	2.2381	2.2381	1.0853	1.0853	3.1074	3.5247	3.5247	3.1074
C4	1.4761	2.7504	2.7504		1.5170	3.5247	3.1074	3.1074	3.5247	1.0853	1.0853	2.2381	2.2381
C5	1.4761	2.7504	2.7504	1.5170		3.1074	3.5247	3.5247	3.1074	2.2381	2.2381	1.0853	1.0853
H6	2.2108	1.0853	2.2381	3.5247	3.1074		1.8243	3.1156	2.5257	4.3938	3.8337	3.1765	3.8337
H7	2.2108	1.0853	2.2381	3.1074	3.5247	1.8243		2.5257	3.1156	3.8337	3.1765	3.8337	4.3938
H8	2.2108	2.2381	1.0853	3.1074	3.5247	3.1156	2.5257		1.8243	3.1765	3.8337	4.3938	3.8337
H9	2.2108	2.2381	1.0853	3.5247	3.1074	2.5257	3.1156	1.8243		3.8337	4.3938	3.8337	3.1765
H10	2.2108	3.5247	3.1074	1.0853	2.2381	4.3938	3.8337	3.1765	3.8337		1.8243	3.1156	2.5257
H11	2.2108	3.1074	3.5247	1.0853	2.2381	3.8337	3.1765	3.8337	4.3938	1.8243		2.5257	3.1156
H12	2.2108	3.1074	3.5247	2.2381	1.0853	3.1765	3.8337	4.3938	3.8337	3.1156	2.5257		1.8243
H13	2.2108	3.5247	3.1074	2.2381	1.0853	3.8337	4.3938	3.8337	3.1765	2.5257	3.1156	1.8243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.079	C1	C2	H6	118.546
C1	C2	H7	118.546	C1	C3	C2	59.079
C1	C3	H8	118.546	C1	C3	H9	118.546
C1	C4	C5	59.079	C1	C4	H10	118.546
C1	C4	H11	118.546	C1	C5	C4	59.079
C1	C5	H12	118.546	C1	C5	H13	118.546
C2	C1	C3	61.842	C2	C1	C4	137.388
C2	C1	C5	137.388	C2	C3	H8	117.690
C2	C3	H9	117.690	C3	C1	C4	137.388
C3	C1	C5	137.388	C3	C2	H6	117.690
C3	C2	H7	117.690	C4	C1	C5	61.842
C4	C5	H12	117.690	C4	C5	H13	117.690
C5	C4	H10	117.690	C5	C4	H11	117.690
H6	C2	H7	114.381	H8	C3	H9	114.381
H10	C4	H11	114.381	H12	C5	H13	114.381

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: B1B95/6-31G*

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	0.070
2	C	-0.358
3	C	-0.358
4	C	-0.358
5	C	-0.358
6	H	0.171
7	H	0.171
8	H	0.171
9	H	0.171
10	H	0.171
11	H	0.171
12	H	0.171
13	H	0.171

<r²>	110.589
(<r²>)^1/2	10.516

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)