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	hartrees
Energy at 0K	-194.999993
Energy at 298.15K	-195.008450
HF Energy	-194.999993
Nuclear repulsion energy	169.388754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3067	3016	0.00
2	A₁	1471	1446	0.00
3	A₁	1074	1057	0.00
4	A₁	1028	1011	0.00
5	A₁	603	593	0.00
6	A₂	3138	3087	0.00
7	A₂	1144	1125	0.00
8	A₂	813	800	0.00
9	B₁	3137	3086	0.00
10	B₁	1155	1136	0.00
11	B₁	1001	984	0.00
12	B₁	281	277	0.00
13	B₂	3066	3015	41.11
14	B₂	1557	1532	0.98
15	B₂	1415	1391	0.42
16	B₂	981	965	11.50
17	B₂	905	890	14.94
18	E	3151	3099	24.66
18	E	3151	3099	24.66
19	E	3064	3013	25.50
19	E	3064	3013	25.50
20	E	1440	1416	0.45
20	E	1440	1416	0.45
21	E	1157	1138	2.19
21	E	1157	1138	2.19
22	E	1035	1018	2.80
22	E	1035	1018	2.80
23	E	880	865	3.45
23	E	880	865	3.45
24	E	772	759	0.43
24	E	772	759	0.43
25	E	292	287	0.34
25	E	292	287	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.766	1.277
C3	0.000	-0.766	1.277
C4	-0.766	0.000	-1.277
C5	0.766	0.000	-1.277
H6	0.921	1.276	1.584
H7	-0.921	1.276	1.584
H8	-0.921	-1.276	1.584
H9	0.921	-1.276	1.584
H10	-1.276	-0.921	-1.584
H11	-1.276	0.921	-1.584
H12	1.276	0.921	-1.584
H13	1.276	-0.921	-1.584

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4894	1.4894	1.4894	1.4894	2.2325	2.2325	2.2325	2.2325	2.2325	2.2325	2.2325	2.2325
C2	1.4894		1.5326	2.7747	2.7747	1.0961	1.0961	2.2612	2.2612	3.5579	3.1363	3.1363	3.5579
C3	1.4894	1.5326		2.7747	2.7747	2.2612	2.2612	1.0961	1.0961	3.1363	3.5579	3.5579	3.1363
C4	1.4894	2.7747	2.7747		1.5326	3.5579	3.1363	3.1363	3.5579	1.0961	1.0961	2.2612	2.2612
C5	1.4894	2.7747	2.7747	1.5326		3.1363	3.5579	3.5579	3.1363	2.2612	2.2612	1.0961	1.0961
H6	2.2325	1.0961	2.2612	3.5579	3.1363		1.8414	3.1471	2.5522	4.4366	3.8709	3.2069	3.8709
H7	2.2325	1.0961	2.2612	3.1363	3.5579	1.8414		2.5522	3.1471	3.8709	3.2069	3.8709	4.4366
H8	2.2325	2.2612	1.0961	3.1363	3.5579	3.1471	2.5522		1.8414	3.2069	3.8709	4.4366	3.8709
H9	2.2325	2.2612	1.0961	3.5579	3.1363	2.5522	3.1471	1.8414		3.8709	4.4366	3.8709	3.2069
H10	2.2325	3.5579	3.1363	1.0961	2.2612	4.4366	3.8709	3.2069	3.8709		1.8414	3.1471	2.5522
H11	2.2325	3.1363	3.5579	1.0961	2.2612	3.8709	3.2069	3.8709	4.4366	1.8414		2.5522	3.1471
H12	2.2325	3.1363	3.5579	2.2612	1.0961	3.2069	3.8709	4.4366	3.8709	3.1471	2.5522		1.8414
H13	2.2325	3.5579	3.1363	2.2612	1.0961	3.8709	4.4366	3.8709	3.2069	2.5522	3.1471	1.8414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.037	C1	C2	H6	118.622
C1	C2	H7	118.622	C1	C3	C2	59.037
C1	C3	H8	118.622	C1	C3	H9	118.622
C1	C4	C5	59.037	C1	C4	H10	118.622
C1	C4	H11	118.622	C1	C5	C4	59.037
C1	C5	H12	118.622	C1	C5	H13	118.622
C2	C1	C3	61.926	C2	C1	C4	137.333
C2	C1	C5	137.333	C2	C3	H8	117.717
C2	C3	H9	117.717	C3	C1	C4	137.333
C3	C1	C5	137.333	C3	C2	H6	117.717
C3	C2	H7	117.717	C4	C1	C5	61.926
C4	C5	H12	117.717	C4	C5	H13	117.717
C5	C4	H10	117.717	C5	C4	H11	117.717
H6	C2	H7	114.269	H8	C3	H9	114.269
H10	C4	H11	114.269	H12	C5	H13	114.269

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	0.109
2	C	-0.351
3	C	-0.351
4	C	-0.351
5	C	-0.351
6	H	0.162
7	H	0.162
8	H	0.162
9	H	0.162
10	H	0.162
11	H	0.162
12	H	0.162
13	H	0.162

	x	y	z
x	7.054	0.000	0.000
y	0.000	7.054	-0.000
z	0.000	-0.000	8.201

<r²>	112.425
(<r²>)^1/2	10.603

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)