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	hartrees
Energy at 0K	-195.054222
Energy at 298.15K
HF Energy	-194.812708
Nuclear repulsion energy	179.461438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3143	2989	0.00
2	A₁'	3087	2935	0.00
3	A₁'	1579	1502	0.00
4	A₁'	1137	1082	0.00
5	A₁'	916	871	0.00
6	A₁"	1008	959	0.00
7	A₂'	3148	2993	0.00
8	A₂'	981	933	0.00
9	A₂"	3138	2984	140.69
10	A₂"	1270	1208	41.46
11	A₂"	858	816	5.40
12	E'	3153	2998	73.92
12	E'	3153	2998	73.93
13	E'	3082	2931	85.81
13	E'	3082	2931	85.80
14	E'	1528	1454	0.12
14	E'	1528	1454	0.12
15	E'	1276	1213	1.87
15	E'	1276	1213	1.87
16	E'	1130	1075	0.44
16	E'	1130	1075	0.44
17	E'	914	870	0.63
17	E'	914	870	0.63
18	E'	552	525	0.18
18	E'	552	525	0.18
19	E"	1230	1170	0.00
19	E"	1230	1170	0.00
20	E"	1158	1102	0.00
20	E"	1158	1102	0.00
21	E"	1038	987	0.00
21	E"	1038	987	0.00
22	E"	797	758	0.00
22	E"	797	758	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.939
C2	0.000	1.238	0.000
C3	1.072	-0.619	0.000
C4	-1.072	-0.619	0.000
C5	0.000	0.000	-0.939
H6	0.000	0.000	2.030
H7	0.000	0.000	-2.030
H8	0.903	1.853	0.000
H9	-0.903	1.853	0.000
H10	1.153	-1.709	0.000
H11	2.056	-0.144	0.000
H12	-2.056	-0.144	0.000
H13	-1.153	-1.709	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5540	1.5540	1.5540	1.8784	1.0905	2.9689	2.2650	2.2650	2.2650	2.2650	2.2650	2.2650
C2	1.5540		2.1444	2.1444	1.5540	2.3775	2.3775	1.0925	1.0925	3.1641	2.4775	2.4775	3.1641
C3	1.5540	2.1444		2.1444	1.5540	2.3775	2.3775	2.4774	3.1641	1.0925	1.0925	3.1641	2.4775
C4	1.5540	2.1444	2.1444		1.5540	2.3775	2.3775	3.1641	2.4774	2.4775	3.1641	1.0925	1.0925
C5	1.8784	1.5540	1.5540	1.5540		2.9689	1.0905	2.2650	2.2650	2.2650	2.2650	2.2650	2.2650
H6	1.0905	2.3775	2.3775	2.3775	2.9689		4.0594	2.8927	2.8927	2.8927	2.8927	2.8927	2.8927
H7	2.9689	2.3775	2.3775	2.3775	1.0905	4.0594		2.8927	2.8927	2.8927	2.8927	2.8927	2.8927
H8	2.2650	1.0925	2.4774	3.1641	2.2650	2.8927	2.8927		1.8065	3.5700	2.3057	3.5700	4.1121
H9	2.2650	1.0925	3.1641	2.4774	2.2650	2.8927	2.8927	1.8065		4.1121	3.5700	2.3057	3.5700
H10	2.2650	3.1641	1.0925	2.4775	2.2650	2.8927	2.8927	3.5700	4.1121		1.8065	3.5700	2.3057
H11	2.2650	2.4775	1.0925	3.1641	2.2650	2.8927	2.8927	2.3057	3.5700	1.8065		4.1121	3.5700
H12	2.2650	2.4775	3.1641	1.0925	2.2650	2.8927	2.8927	3.5700	2.3057	3.5700	4.1121		1.8065
H13	2.2650	3.1641	2.4775	1.0925	2.2650	2.8927	2.8927	4.1121	3.5700	2.3057	3.5700	1.8065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.368	C1	C2	H8	116.628
C1	C2	H9	116.628	C1	C3	C5	74.368
C1	C3	H10	116.628	C1	C3	H11	116.628
C1	C4	C5	74.368	C1	C4	H12	116.628
C1	C4	H13	116.628	C2	C1	C3	87.254
C2	C1	C4	87.254	C2	C1	H6	127.184
C2	C5	C3	87.254	C2	C5	C4	87.254
C2	C5	H7	127.184	C3	C1	C4	87.254
C3	C1	H6	127.184	C3	C5	C4	87.254
C3	C5	H7	127.184	C4	C1	H6	127.184
C4	C5	H7	127.184	C5	C2	H8	116.628
C5	C2	H9	116.628	C5	C3	H10	116.628
C5	C3	H11	116.628	C5	C4	H12	116.628
C5	C4	H13	116.628	H8	C2	H9	111.533
H10	C3	H11	111.533	H12	C4	H13	111.533

All results from a given calculation for C₅H₈ (Bicyclo[1.1.1]pentane)

using model chemistry: B2PLYP=FULL/6-31+G**

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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All results from a given calculation for C5H8 (Bicyclo[1.1.1]pentane)

using model chemistry: B2PLYP=FULL/6-31+G**

States and conformations

All results from a given calculation for C₅H₈ (Bicyclo[1.1.1]pentane)