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	hartrees
Energy at 0K	-195.252317
Energy at 298.15K	-195.260974
Nuclear repulsion energy	170.453587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3017	0.00
2	A₁	1487	1425	0.00
3	A₁	1098	1052	0.00
4	A₁	1050	1006	0.00
5	A₁	618	593	0.00
6	A₂	3232	3097	0.00
7	A₂	1164	1115	0.00
8	A₂	829	795	0.00
9	B₁	3230	3095	0.00
10	B₁	1173	1124	0.00
11	B₁	1017	975	0.00
12	B₁	293	280	0.00
13	B₂	3148	3017	37.70
14	B₂	1614	1547	0.62
15	B₂	1430	1370	0.00
16	B₂	1002	960	11.98
17	B₂	930	891	22.83
18	E	3244	3109	21.01
18	E	3244	3109	21.01
19	E	3144	3013	26.47
19	E	3144	3013	26.47
20	E	1452	1391	2.06
20	E	1452	1391	2.06
21	E	1182	1133	1.69
21	E	1182	1133	1.69
22	E	1061	1017	1.07
22	E	1061	1017	1.07
23	E	901	863	6.13
23	E	901	863	6.13
24	E	786	753	0.56
24	E	786	753	0.56
25	E	312	299	0.19
25	E	312	299	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.763	1.268
C3	0.000	-0.763	1.268
C4	-0.763	0.000	-1.268
C5	0.763	0.000	-1.268
H6	0.918	1.266	1.571
H7	-0.918	1.266	1.571
H8	-0.918	-1.266	1.571
H9	0.918	-1.266	1.571
H10	-1.266	-0.918	-1.571
H11	-1.266	0.918	-1.571
H12	1.266	0.918	-1.571
H13	1.266	-0.918	-1.571

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4799	1.4799	1.4799	1.4799	2.2162	2.2162	2.2162	2.2162	2.2162	2.2162	2.2162	2.2162
C2	1.4799		1.5261	2.7560	2.7560	1.0893	1.0893	2.2474	2.2474	3.5334	3.1119	3.1119	3.5334
C3	1.4799	1.5261		2.7560	2.7560	2.2474	2.2474	1.0893	1.0893	3.1119	3.5334	3.5334	3.1119
C4	1.4799	2.7560	2.7560		1.5261	3.5334	3.1119	3.1119	3.5334	1.0893	1.0893	2.2474	2.2474
C5	1.4799	2.7560	2.7560	1.5261		3.1119	3.5334	3.5334	3.1119	2.2474	2.2474	1.0893	1.0893
H6	2.2162	1.0893	2.2474	3.5334	3.1119		1.8351	3.1273	2.5322	4.4049	3.8414	3.1796	3.8414
H7	2.2162	1.0893	2.2474	3.1119	3.5334	1.8351		2.5322	3.1273	3.8414	3.1796	3.8414	4.4049
H8	2.2162	2.2474	1.0893	3.1119	3.5334	3.1273	2.5322		1.8351	3.1796	3.8414	4.4049	3.8414
H9	2.2162	2.2474	1.0893	3.5334	3.1119	2.5322	3.1273	1.8351		3.8414	4.4049	3.8414	3.1796
H10	2.2162	3.5334	3.1119	1.0893	2.2474	4.4049	3.8414	3.1796	3.8414		1.8351	3.1273	2.5322
H11	2.2162	3.1119	3.5334	1.0893	2.2474	3.8414	3.1796	3.8414	4.4049	1.8351		2.5322	3.1273
H12	2.2162	3.1119	3.5334	2.2474	1.0893	3.1796	3.8414	4.4049	3.8414	3.1273	2.5322		1.8351
H13	2.2162	3.5334	3.1119	2.2474	1.0893	3.8414	4.4049	3.8414	3.1796	2.5322	3.1273	1.8351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.961	C1	C2	H6	118.432
C1	C2	H7	118.432	C1	C3	C2	58.961
C1	C3	H8	118.432	C1	C3	H9	118.432
C1	C4	C5	58.961	C1	C4	H10	118.432
C1	C4	H11	118.432	C1	C5	C4	58.961
C1	C5	H12	118.432	C1	C5	H13	118.432
C2	C1	C3	62.079	C2	C1	C4	137.234
C2	C1	C5	137.234	C2	C3	H8	117.504
C2	C3	H9	117.504	C3	C1	C4	137.234
C3	C1	C5	137.234	C3	C2	H6	117.504
C3	C2	H7	117.504	C4	C1	C5	62.079
C4	C5	H12	117.504	C4	C5	H13	117.504
C5	C4	H10	117.504	C5	C4	H11	117.504
H6	C2	H7	114.781	H8	C3	H9	114.781
H10	C4	H11	114.781	H12	C5	H13	114.781

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: mPW1PW91/aug-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	0.763
2	C	0.624
3	C	0.624
4	C	0.624
5	C	0.624
6	H	-0.407
7	H	-0.407
8	H	-0.407
9	H	-0.407
10	H	-0.407
11	H	-0.407
12	H	-0.407
13	H	-0.407

<r²>	111.541
(<r²>)^1/2	10.561

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)