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	hartrees
Energy at 0K	-195.231313
Energy at 298.15K	-195.239905
Nuclear repulsion energy	168.334984

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	1088	1046	0.00
4	A₁	1050	1009	0.00
5	A₁	584	562	0.00
6	A₂	3233	3108	0.00
7	A₂	1169	1123	0.00
8	A₂	846	813	0.00
9	B₁	3233	3108	0.00
10	B₁	1179	1133	0.00
11	B₁	1021	981	0.00
12	B₁	292	281	0.00
13	B₂	3148	3027	44.95
14	B₂	1583	1522	0.02
15	B₂	1454	1398	0.96
16	B₂	1042	1002	36.17
17	B₂	877	843	24.83
18	E	3251	3125	39.09
18	E	3251	3125	39.09
19	E	3139	3017	33.14
19	E	3139	3017	33.14
20	E	1481	1424	4.80
20	E	1481	1424	4.80
21	E	1188	1142	7.62
21	E	1188	1142	7.62
22	E	1108	1065	3.87
22	E	1108	1065	3.87
23	E	874	840	6.36
23	E	874	840	6.36
24	E	793	762	3.21
24	E	793	762	3.21
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		1.5030	1.5030	1.5030	1.5030	2.2388	2.2388	2.2388	2.2388	2.2388	2.2388	2.2388	2.2388
C2	1.5030		1.5560	2.7973	2.7973	1.0875	1.0875	2.2743	2.2743	3.5759	3.1533	3.1533	3.5759
C3	1.5030	1.5560		2.7973	2.7973	2.2743	2.2743	1.0875	1.0875	3.1533	3.5759	3.5759	3.1533
C4	1.5030	2.7973	2.7973		1.5560	3.5759	3.1533	3.1533	3.5759	1.0875	1.0875	2.2743	2.2743
C5	1.5030	2.7973	2.7973	1.5560		3.1533	3.5759	3.5759	3.1533	2.2743	2.2743	1.0875	1.0875
H6	2.2388	1.0875	2.2743	3.5759	3.1533		1.8275	3.1488	2.5641	4.4473	3.8849	3.2259	3.8849
H7	2.2388	1.0875	2.2743	3.1533	3.5759	1.8275		2.5641	3.1488	3.8849	3.2259	3.8849	4.4473
H8	2.2388	2.2743	1.0875	3.1533	3.5759	3.1488	2.5641		1.8275	3.2259	3.8849	4.4473	3.8849
H9	2.2388	2.2743	1.0875	3.5759	3.1533	2.5641	3.1488	1.8275		3.8849	4.4473	3.8849	3.2259
H10	2.2388	3.5759	3.1533	1.0875	2.2743	4.4473	3.8849	3.2259	3.8849		1.8275	3.1488	2.5641
H11	2.2388	3.1533	3.5759	1.0875	2.2743	3.8849	3.2259	3.8849	4.4473	1.8275		2.5641	3.1488
H12	2.2388	3.1533	3.5759	2.2743	1.0875	3.2259	3.8849	4.4473	3.8849	3.1488	2.5641		1.8275
H13	2.2388	3.5759	3.1533	2.2743	1.0875	3.8849	4.4473	3.8849	3.2259	2.5641	3.1488	1.8275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.825	C1	C2	H6	118.722
C1	C2	H7	118.722	C1	C3	C2	58.825
C1	C3	H8	118.722	C1	C3	H9	118.722
C1	C4	C5	58.825	C1	C4	H10	118.722
C1	C4	H11	118.722	C1	C5	C4	58.825
C1	C5	H12	118.722	C1	C5	H13	118.722
C2	C1	C3	62.351	C2	C1	C4	137.057
C2	C1	C5	137.057	C2	C3	H8	117.613
C2	C3	H9	117.613	C3	C1	C4	137.057
C3	C1	C5	137.057	C3	C2	H6	117.613
C3	C2	H7	117.613	C4	C1	C5	62.351
C4	C5	H12	117.613	C4	C5	H13	117.613
C5	C4	H10	117.613	C5	C4	H11	117.613
H6	C2	H7	114.339	H8	C3	H9	114.339
H10	C4	H11	114.339	H12	C5	H13	114.339

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: B3LYP/SDD

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	0.182
2	C	-0.473
3	C	-0.473
4	C	-0.473
5	C	-0.473
6	H	0.214
7	H	0.214
8	H	0.214
9	H	0.214
10	H	0.214
11	H	0.214
12	H	0.214
13	H	0.214

<r²>	113.731
(<r²>)^1/2	10.664

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)