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	hartrees
Energy at 0K	-195.216030
Energy at 298.15K	-195.224633
Nuclear repulsion energy	170.076053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3126	3016	0.00
2	A₁	1466	1415	0.00
3	A₁	1099	1061	0.00
4	A₁	1047	1010	0.00
5	A₁	616	595	0.00
6	A₂	3210	3098	0.00
7	A₂	1156	1115	0.00
8	A₂	819	790	0.00
9	B₁	3209	3097	0.00
10	B₁	1165	1125	0.00
11	B₁	1007	972	0.00
12	B₁	289	279	0.00
13	B₂	3125	3015	33.44
14	B₂	1604	1548	0.58
15	B₂	1410	1361	0.00
16	B₂	1002	967	8.10
17	B₂	929	897	21.23
18	E	3222	3110	17.79
18	E	3222	3110	17.79
19	E	3121	3012	21.54
19	E	3121	3012	21.54
20	E	1428	1378	1.38
20	E	1428	1378	1.38
21	E	1173	1132	2.46
21	E	1173	1132	2.46
22	E	1060	1022	1.26
22	E	1060	1022	1.26
23	E	897	865	4.51
23	E	897	865	4.51
24	E	782	755	0.57
24	E	782	755	0.57
25	E	304	293	0.23
25	E	304	293	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.763	1.272
C3	0.000	-0.763	1.272
C4	-0.763	0.000	-1.272
C5	0.763	0.000	-1.272
H6	0.920	1.270	1.575
H7	-0.920	1.270	1.575
H8	-0.920	-1.270	1.575
H9	0.920	-1.270	1.575
H10	-1.270	-0.920	-1.575
H11	-1.270	0.920	-1.575
H12	1.270	0.920	-1.575
H13	1.270	-0.920	-1.575

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4829	1.4829	1.4829	1.4829	2.2227	2.2227	2.2227	2.2227	2.2227	2.2227	2.2227	2.2227
C2	1.4829		1.5260	2.7626	2.7626	1.0938	1.0938	2.2522	2.2522	3.5424	3.1209	3.1209	3.5424
C3	1.4829	1.5260		2.7626	2.7626	2.2522	2.2522	1.0938	1.0938	3.1209	3.5424	3.5424	3.1209
C4	1.4829	2.7626	2.7626		1.5260	3.5424	3.1209	3.1209	3.5424	1.0938	1.0938	2.2522	2.2522
C5	1.4829	2.7626	2.7626	1.5260		3.1209	3.5424	3.5424	3.1209	2.2522	2.2522	1.0938	1.0938
H6	2.2227	1.0938	2.2522	3.5424	3.1209		1.8409	3.1371	2.5402	4.4178	3.8524	3.1882	3.8524
H7	2.2227	1.0938	2.2522	3.1209	3.5424	1.8409		2.5402	3.1371	3.8524	3.1882	3.8524	4.4178
H8	2.2227	2.2522	1.0938	3.1209	3.5424	3.1371	2.5402		1.8409	3.1882	3.8524	4.4178	3.8524
H9	2.2227	2.2522	1.0938	3.5424	3.1209	2.5402	3.1371	1.8409		3.8524	4.4178	3.8524	3.1882
H10	2.2227	3.5424	3.1209	1.0938	2.2522	4.4178	3.8524	3.1882	3.8524		1.8409	3.1371	2.5402
H11	2.2227	3.1209	3.5424	1.0938	2.2522	3.8524	3.1882	3.8524	4.4178	1.8409		2.5402	3.1371
H12	2.2227	3.1209	3.5424	2.2522	1.0938	3.1882	3.8524	4.4178	3.8524	3.1371	2.5402		1.8409
H13	2.2227	3.5424	3.1209	2.2522	1.0938	3.8524	4.4178	3.8524	3.1882	2.5402	3.1371	1.8409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.035	C1	C2	H6	118.443
C1	C2	H7	118.443	C1	C3	C2	59.035
C1	C3	H8	118.443	C1	C3	H9	118.443
C1	C4	C5	59.035	C1	C4	H10	118.443
C1	C4	H11	118.443	C1	C5	C4	59.035
C1	C5	H12	118.443	C1	C5	H13	118.443
C2	C1	C3	61.931	C2	C1	C4	137.330
C2	C1	C5	137.330	C2	C3	H8	117.622
C2	C3	H9	117.622	C3	C1	C4	137.330
C3	C1	C5	137.330	C3	C2	H6	117.622
C3	C2	H7	117.622	C4	C1	C5	61.931
C4	C5	H12	117.622	C4	C5	H13	117.622
C5	C4	H10	117.622	C5	C4	H11	117.622
H6	C2	H7	114.604	H8	C3	H9	114.604
H10	C4	H11	114.604	H12	C5	H13	114.604

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: B3PW91/cc-pVDZ

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	-0.185
2	C	-0.048
3	C	-0.048
4	C	-0.048
5	C	-0.048
6	H	0.047
7	H	0.047
8	H	0.047
9	H	0.047
10	H	0.047
11	H	0.047
12	H	0.047
13	H	0.047

<r²>	111.781
(<r²>)^1/2	10.573

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)