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	hartrees
Energy at 0K	-193.881027
Energy at 298.15K
HF Energy	-193.726503
Nuclear repulsion energy	177.003259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3197	3197	0.00
2	A₁'	3104	3104	0.00
3	A₁'	1593	1593	0.00
4	A₁'	1121	1121	0.00
5	A₁'	944	944	0.00
6	A₁"	1031	1031	0.00
7	A₂'	3170	3170	0.00
8	A₂'	967	967	0.00
9	A₂"	3186	3186	79.88
10	A₂"	1266	1266	38.74
11	A₂"	816	816	5.62
12	E'	3177	3177	46.47
12	E'	3177	3177	46.47
13	E'	3099	3099	52.47
13	E'	3099	3099	52.47
14	E'	1550	1550	0.59
14	E'	1550	1550	0.59
15	E'	1267	1267	2.17
15	E'	1267	1267	2.18
16	E'	1125	1125	0.10
16	E'	1125	1125	0.10
17	E'	887	887	0.95
17	E'	887	887	0.95
18	E'	554	554	0.17
18	E'	554	554	0.17
19	E"	1259	1259	0.00
19	E"	1259	1259	0.00
20	E"	1169	1169	0.00
20	E"	1169	1169	0.00
21	E"	1074	1074	0.00
21	E"	1074	1074	0.00
22	E"	758	758	0.00
22	E"	758	758	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.963
C2	0.000	1.258	0.000
C3	1.090	-0.629	0.000
C4	-1.090	-0.629	0.000
C5	0.000	0.000	-0.963
H6	0.000	0.000	2.048
H7	0.000	0.000	-2.048
H8	0.909	1.862	0.000
H9	-0.909	1.862	0.000
H10	1.158	-1.718	0.000
H11	2.067	-0.143	0.000
H12	-2.067	-0.143	0.000
H13	-1.158	-1.718	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5846	1.5846	1.5846	1.9262	1.0845	3.0106	2.2846	2.2846	2.2846	2.2846	2.2846	2.2846
C2	1.5846		2.1796	2.1796	1.5846	2.4033	2.4033	1.0911	1.0911	3.1937	2.4973	2.4973	3.1937
C3	1.5846	2.1796		2.1796	1.5846	2.4033	2.4033	2.4973	3.1937	1.0911	1.0911	3.1937	2.4973
C4	1.5846	2.1796	2.1796		1.5846	2.4033	2.4033	3.1937	2.4973	2.4973	3.1937	1.0911	1.0911
C5	1.9262	1.5846	1.5846	1.5846		3.0106	1.0845	2.2846	2.2846	2.2846	2.2846	2.2846	2.2846
H6	1.0845	2.4033	2.4033	2.4033	3.0106		4.0951	2.9128	2.9128	2.9128	2.9128	2.9128	2.9128
H7	3.0106	2.4033	2.4033	2.4033	1.0845	4.0951		2.9128	2.9128	2.9128	2.9128	2.9128	2.9128
H8	2.2846	1.0911	2.4973	3.1937	2.2846	2.9128	2.9128		1.8184	3.5883	2.3151	3.5883	4.1335
H9	2.2846	1.0911	3.1937	2.4973	2.2846	2.9128	2.9128	1.8184		4.1335	3.5883	2.3151	3.5883
H10	2.2846	3.1937	1.0911	2.4973	2.2846	2.9128	2.9128	3.5883	4.1335		1.8184	3.5883	2.3151
H11	2.2846	2.4973	1.0911	3.1937	2.2846	2.9128	2.9128	2.3151	3.5883	1.8184		4.1335	3.5883
H12	2.2846	2.4973	3.1937	1.0911	2.2846	2.9128	2.9128	3.5883	2.3151	3.5883	4.1335		1.8184
H13	2.2846	3.1937	2.4973	1.0911	2.2846	2.9128	2.9128	4.1335	3.5883	2.3151	3.5883	1.8184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.856	C1	C2	H8	116.041
C1	C2	H9	116.041	C1	C3	C5	74.856
C1	C3	H10	116.041	C1	C3	H11	116.041
C1	C4	C5	74.856	C1	C4	H12	116.041
C1	C4	H13	116.041	C2	C1	C3	86.900
C2	C1	C4	86.900	C2	C1	H6	127.428
C2	C5	C3	86.900	C2	C5	C4	86.900
C2	C5	H7	127.428	C3	C1	C4	86.900
C3	C1	H6	127.428	C3	C5	C4	86.900
C3	C5	H7	127.428	C4	C1	H6	127.428
C4	C5	H7	127.428	C5	C2	H8	116.041
C5	C2	H9	116.041	C5	C3	H10	116.041
C5	C3	H11	116.041	C5	C4	H12	116.041
C5	C4	H13	116.041	H8	C2	H9	112.877
H10	C3	H11	112.877	H12	C4	H13	112.877

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C5H8 (Bicyclo[1.1.1]pentane)

using model chemistry: B2PLYP=FULLultrafine/3-21G*

States and conformations

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