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	hartrees
Energy at 0K	-193.328885
Energy at 298.15K
HF Energy	-192.822880
Nuclear repulsion energy	175.679736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3155	3033	0.00
2	A₁'	3061	2942	0.00
3	A₁'	1584	1522	0.00
4	A₁'	1113	1069	0.00
5	A₁'	939	902	0.00
6	A₁"	1023	984	0.00
7	A₂'	3123	3001	0.00
8	A₂'	958	921	0.00
9	A₂"	3142	3020	72.86
10	A₂"	1260	1211	33.27
11	A₂"	792	761	5.41
12	E'	3130	3009	43.98
12	E'	3130	3009	43.98
13	E'	3055	2936	48.18
13	E'	3055	2936	48.18
14	E'	1543	1483	0.47
14	E'	1543	1483	0.47
15	E'	1256	1207	1.85
15	E'	1256	1207	1.85
16	E'	1116	1072	0.09
16	E'	1116	1072	0.09
17	E'	865	831	0.91
17	E'	865	831	0.91
18	E'	549	527	0.13
18	E'	549	527	0.13
19	E"	1257	1208	0.00
19	E"	1257	1208	0.00
20	E"	1163	1118	0.00
20	E"	1163	1118	0.00
21	E"	1070	1029	0.00
21	E"	1070	1029	0.00
22	E"	741	712	0.00
22	E"	741	712	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.972
C2	0.000	1.268	0.000
C3	1.098	-0.634	0.000
C4	-1.098	-0.634	0.000
C5	0.000	0.000	-0.972
H6	0.000	0.000	2.062
H7	0.000	0.000	-2.062
H8	0.914	1.874	0.000
H9	-0.914	1.874	0.000
H10	1.167	-1.728	0.000
H11	2.080	-0.146	0.000
H12	-2.080	-0.146	0.000
H13	-1.167	-1.728	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5978	1.5978	1.5978	1.9446	1.0899	3.0345	2.3007	2.3007	2.3007	2.3007	2.3007	2.3007
C2	1.5978		2.1962	2.1962	1.5978	2.4208	2.4208	1.0965	1.0965	3.2154	2.5152	2.5152	3.2154
C3	1.5978	2.1962		2.1962	1.5978	2.4208	2.4208	2.5152	3.2154	1.0965	1.0965	3.2154	2.5152
C4	1.5978	2.1962	2.1962		1.5978	2.4208	2.4208	3.2154	2.5152	2.5152	3.2154	1.0965	1.0965
C5	1.9446	1.5978	1.5978	1.5978		3.0345	1.0899	2.3007	2.3007	2.3007	2.3007	2.3007	2.3007
H6	1.0899	2.4208	2.4208	2.4208	3.0345		4.1243	2.9327	2.9327	2.9327	2.9327	2.9327	2.9327
H7	3.0345	2.4208	2.4208	2.4208	1.0899	4.1243		2.9327	2.9327	2.9327	2.9327	2.9327	2.9327
H8	2.3007	1.0965	2.5152	3.2154	2.3007	2.9327	2.9327		1.8270	3.6117	2.3331	3.6117	4.1601
H9	2.3007	1.0965	3.2154	2.5152	2.3007	2.9327	2.9327	1.8270		4.1601	3.6117	2.3331	3.6117
H10	2.3007	3.2154	1.0965	2.5152	2.3007	2.9327	2.9327	3.6117	4.1601		1.8270	3.6117	2.3331
H11	2.3007	2.5152	1.0965	3.2154	2.3007	2.9327	2.9327	2.3331	3.6117	1.8270		4.1601	3.6117
H12	2.3007	2.5152	3.2154	1.0965	2.3007	2.9327	2.9327	3.6117	2.3331	3.6117	4.1601		1.8270
H13	2.3007	3.2154	2.5152	1.0965	2.3007	2.9327	2.9327	4.1601	3.6117	2.3331	3.6117	1.8270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.962	C1	C2	H8	116.034
C1	C2	H9	116.034	C1	C3	C5	74.962
C1	C3	H10	116.034	C1	C3	H11	116.034
C1	C4	C5	74.962	C1	C4	H12	116.034
C1	C4	H13	116.034	C2	C1	C3	86.824
C2	C1	C4	86.824	C2	C1	H6	127.481
C2	C5	C3	86.824	C2	C5	C4	86.824
C2	C5	H7	127.481	C3	C1	C4	86.824
C3	C1	H6	127.481	C3	C5	C4	86.824
C3	C5	H7	127.481	C4	C1	H6	127.481
C4	C5	H7	127.481	C5	C2	H8	116.034
C5	C2	H9	116.034	C5	C3	H10	116.034
C5	C3	H11	116.034	C5	C4	H12	116.034
C5	C4	H13	116.034	H8	C2	H9	112.842
H10	C3	H11	112.842	H12	C4	H13	112.842

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

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

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