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	hartrees
Energy at 0K	-194.927598
Energy at 298.15K
HF Energy	-193.970622
Nuclear repulsion energy	180.588180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3147	2994	0.00
2	A₁'	3090	2939	0.00
3	A₁'	1572	1496	0.00
4	A₁'	1148	1093	0.00
5	A₁'	912	868	0.00
6	A₁"	1022	972	0.00
7	A₂'	3153	2999	0.00
8	A₂'	968	921	0.00
9	A₂"	3142	2989	101.16
10	A₂"	1253	1193	41.03
11	A₂"	870	827	4.38
12	E'	3155	3002	50.18
12	E'	3155	3002	50.18
13	E'	3084	2934	69.41
13	E'	3084	2934	69.41
14	E'	1518	1444	0.99
14	E'	1518	1444	0.99
15	E'	1263	1201	3.16
15	E'	1263	1201	3.16
16	E'	1117	1062	0.48
16	E'	1117	1062	0.48
17	E'	930	885	0.37
17	E'	930	885	0.37
18	E'	541	514	0.11
18	E'	541	514	0.11
19	E"	1222	1162	0.00
19	E"	1222	1162	0.00
20	E"	1154	1098	0.00
20	E"	1154	1098	0.00
21	E"	1040	989	0.00
21	E"	1040	989	0.00
22	E"	817	777	0.00
22	E"	817	777	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.934
C2	0.000	1.230	0.000
C3	1.065	-0.615	0.000
C4	-1.065	-0.615	0.000
C5	0.000	0.000	-0.934
H6	0.000	0.000	2.020
H7	0.000	0.000	-2.020
H8	0.904	1.835	0.000
H9	-0.904	1.835	0.000
H10	1.137	-1.700	0.000
H11	2.041	-0.134	0.000
H12	-2.041	-0.134	0.000
H13	-1.137	-1.700	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5442	1.5442	1.5442	1.8685	1.0862	2.9547	2.2484	2.2484	2.2484	2.2484	2.2484	2.2484
C2	1.5442		2.1296	2.1296	1.5442	2.3651	2.3651	1.0877	1.0877	3.1424	2.4546	2.4546	3.1424
C3	1.5442	2.1296		2.1296	1.5442	2.3651	2.3651	2.4546	3.1424	1.0877	1.0877	3.1424	2.4546
C4	1.5442	2.1296	2.1296		1.5442	2.3651	2.3651	3.1424	2.4546	2.4546	3.1424	1.0877	1.0877
C5	1.8685	1.5442	1.5442	1.5442		2.9547	1.0862	2.2484	2.2484	2.2484	2.2484	2.2484	2.2484
H6	1.0862	2.3651	2.3651	2.3651	2.9547		4.0408	2.8748	2.8748	2.8748	2.8748	2.8748	2.8748
H7	2.9547	2.3651	2.3651	2.3651	1.0862	4.0408		2.8748	2.8748	2.8748	2.8748	2.8748	2.8748
H8	2.2484	1.0877	2.4546	3.1424	2.2484	2.8748	2.8748		1.8077	3.5422	2.2736	3.5422	4.0814
H9	2.2484	1.0877	3.1424	2.4546	2.2484	2.8748	2.8748	1.8077		4.0814	3.5422	2.2736	3.5422
H10	2.2484	3.1424	1.0877	2.4546	2.2484	2.8748	2.8748	3.5422	4.0814		1.8077	3.5422	2.2736
H11	2.2484	2.4546	1.0877	3.1424	2.2484	2.8748	2.8748	2.2736	3.5422	1.8077		4.0814	3.5422
H12	2.2484	2.4546	3.1424	1.0877	2.2484	2.8748	2.8748	3.5422	2.2736	3.5422	4.0814		1.8077
H13	2.2484	3.1424	2.4546	1.0877	2.2484	2.8748	2.8748	4.0814	3.5422	2.2736	3.5422	1.8077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.459	C1	C2	H8	116.288
C1	C2	H9	116.288	C1	C3	C5	74.459
C1	C3	H10	116.288	C1	C3	H11	116.288
C1	C4	C5	74.459	C1	C4	H12	116.288
C1	C4	H13	116.288	C2	C1	C3	87.188
C2	C1	C4	87.188	C2	C1	H6	127.229
C2	C5	C3	87.188	C2	C5	C4	87.188
C2	C5	H7	127.229	C3	C1	C4	87.188
C3	C1	H6	127.229	C3	C5	C4	87.188
C3	C5	H7	127.229	C4	C1	H6	127.229
C4	C5	H7	127.229	C5	C2	H8	116.288
C5	C2	H9	116.288	C5	C3	H10	116.288
C5	C3	H11	116.288	C5	C4	H12	116.288
C5	C4	H13	116.288	H8	C2	H9	112.407
H10	C3	H11	112.407	H12	C4	H13	112.407

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

using model chemistry: MP2=FULL/aug-cc-pVTZ

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: MP2=FULL/aug-cc-pVTZ

States and conformations

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