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	hartrees
Energy at 0K	-193.268309
Energy at 298.15K	-193.277004
HF Energy	-192.819416
Nuclear repulsion energy	169.019811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3046	0.00
2	A₁	1573	1501	0.00
3	A₁	1150	1098	0.00
4	A₁	1004	958	0.00
5	A₁	574	548	0.00
6	A₂	3273	3125	0.00
7	A₂	1211	1156	0.00
8	A₂	889	848	0.00
9	B₁	3273	3124	0.00
10	B₁	1220	1165	0.00
11	B₁	1075	1026	0.00
12	B₁	310	296	0.00
13	B₂	3193	3048	20.13
14	B₂	1573	1502	0.90
15	B₂	1472	1405	2.08
16	B₂	1102	1052	24.42
17	B₂	848	809	17.04
18	E	3288	3138	13.70
18	E	3288	3138	13.70
19	E	3186	3041	12.12
19	E	3186	3041	12.12
20	E	1552	1482	1.00
20	E	1552	1482	1.00
21	E	1232	1176	3.26
21	E	1232	1176	3.26
22	E	1144	1092	3.26
22	E	1144	1092	3.26
23	E	887	847	4.23
23	E	887	847	4.23
24	E	823	785	0.70
24	E	823	785	0.70
25	E	304	290	0.54
25	E	304	290	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.778	1.278
C3	0.000	-0.778	1.278
C4	-0.778	0.000	-1.278
C5	0.778	0.000	-1.278
H6	0.917	1.275	1.574
H7	-0.917	1.275	1.574
H8	-0.917	-1.275	1.574
H9	0.917	-1.275	1.574
H10	-1.275	-0.917	-1.574
H11	-1.275	0.917	-1.574
H12	1.275	0.917	-1.574
H13	1.275	-0.917	-1.574

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4960	1.4960	1.4960	1.4960	2.2237	2.2237	2.2237	2.2237	2.2237	2.2237	2.2237	2.2237
C2	1.4960		1.5565	2.7822	2.7822	1.0844	1.0844	2.2681	2.2681	3.5543	3.1270	3.1270	3.5543
C3	1.4960	1.5565		2.7822	2.7822	2.2681	2.2681	1.0844	1.0844	3.1270	3.5543	3.5543	3.1270
C4	1.4960	2.7822	2.7822		1.5565	3.5543	3.1270	3.1270	3.5543	1.0844	1.0844	2.2681	2.2681
C5	1.4960	2.7822	2.7822	1.5565		3.1270	3.5543	3.5543	3.1270	2.2681	2.2681	1.0844	1.0844
H6	2.2237	1.0844	2.2681	3.5543	3.1270		1.8343	3.1410	2.5498	4.4185	3.8530	3.1889	3.8530
H7	2.2237	1.0844	2.2681	3.1270	3.5543	1.8343		2.5498	3.1410	3.8530	3.1889	3.8530	4.4185
H8	2.2237	2.2681	1.0844	3.1270	3.5543	3.1410	2.5498		1.8343	3.1889	3.8530	4.4185	3.8530
H9	2.2237	2.2681	1.0844	3.5543	3.1270	2.5498	3.1410	1.8343		3.8530	4.4185	3.8530	3.1889
H10	2.2237	3.5543	3.1270	1.0844	2.2681	4.4185	3.8530	3.1889	3.8530		1.8343	3.1410	2.5498
H11	2.2237	3.1270	3.5543	1.0844	2.2681	3.8530	3.1889	3.8530	4.4185	1.8343		2.5498	3.1410
H12	2.2237	3.1270	3.5543	2.2681	1.0844	3.1889	3.8530	4.4185	3.8530	3.1410	2.5498		1.8343
H13	2.2237	3.5543	3.1270	2.2681	1.0844	3.8530	4.4185	3.8530	3.1889	2.5498	3.1410	1.8343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.654	C1	C2	H6	118.155
C1	C2	H7	118.155	C1	C3	C2	58.654
C1	C3	H8	118.155	C1	C3	H9	118.155
C1	C4	C5	58.654	C1	C4	H10	118.155
C1	C4	H11	118.155	C1	C5	C4	58.654
C1	C5	H12	118.155	C1	C5	H13	118.155
C2	C1	C3	62.692	C2	C1	C4	136.835
C2	C1	C5	136.835	C2	C3	H8	117.260
C2	C3	H9	117.260	C3	C1	C4	136.835
C3	C1	C5	136.835	C3	C2	H6	117.260
C3	C2	H7	117.260	C4	C1	C5	62.692
C4	C5	H12	117.260	C4	C5	H13	117.260
C5	C4	H10	117.260	C5	C4	H11	117.260
H6	C2	H7	115.518	H8	C3	H9	115.518
H10	C4	H11	115.518	H12	C5	H13	115.518

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.142	0.242
2	C	-0.367	-0.337
3	C	-0.367	-0.337
4	C	-0.367	-0.335
5	C	-0.367	-0.341
6	H	0.201	0.139
7	H	0.201	0.137
8	H	0.201	0.137
9	H	0.201	0.139
10	H	0.201	0.138
11	H	0.201	0.138
12	H	0.201	0.139
13	H	0.201	0.139

<r²>	113.177
(<r²>)^1/2	10.638

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)