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	hartrees
Energy at 0K	-194.849010
Energy at 298.15K	-194.844105
HF Energy	-193.903299
Nuclear repulsion energy	180.146798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁'	3277	3277	0.00	314.38	0.14	0.25
2	A₁'	3216	3216	0.00	288.63	0.34	0.51
3	A₁'	1695	1695	0.00	6.10	0.74	0.85
4	A₁'	1203	1203	0.00	32.83	0.00	0.00
5	A₁'	985	985	0.00	9.31	0.03	0.05
6	A₁"	1085	1085	0.00	0.00	0.60	0.75
7	A₂'	3262	3262	0.00	0.00	0.49	0.00
8	A₂'	1038	1038	0.00	0.00	0.73	0.00
9	A₂"	3267	3267	153.58	0.00	0.74	0.85
10	A₂"	1397	1397	27.75	0.00	0.74	0.85
11	A₂"	919	919	6.11	0.00	0.00	0.00
12	E'	3271	3271	90.24	114.62	0.75	0.86
12	E'	3271	3271	90.24	114.62	0.75	0.86
13	E'	3208	3208	93.26	0.51	0.75	0.86
13	E'	3208	3208	93.26	0.51	0.75	0.86
14	E'	1643	1643	0.05	7.72	0.75	0.86
14	E'	1643	1643	0.05	7.72	0.75	0.86
15	E'	1392	1392	0.30	5.98	0.75	0.86
15	E'	1392	1392	0.30	5.98	0.75	0.86
16	E'	1212	1212	0.72	3.06	0.75	0.86
16	E'	1212	1212	0.72	3.06	0.75	0.86
17	E'	974	974	0.53	4.47	0.75	0.86
17	E'	974	974	0.53	4.47	0.75	0.86
18	E'	586	586	0.30	0.36	0.75	0.86
18	E'	586	586	0.30	0.36	0.75	0.86
19	E"	1325	1325	0.00	0.86	0.75	0.86
19	E"	1325	1325	0.00	0.86	0.75	0.86
20	E"	1275	1275	0.00	1.97	0.75	0.86
20	E"	1275	1275	0.00	1.97	0.75	0.86
21	E"	1120	1120	0.00	26.73	0.75	0.86
21	E"	1120	1120	0.00	26.73	0.75	0.86
22	E"	855	855	0.00	8.28	0.75	0.86
22	E"	855	855	0.00	8.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.937
C2	0.000	1.233	0.000
C3	1.068	-0.616	0.000
C4	-1.068	-0.616	0.000
C5	0.000	0.000	-0.937
H6	0.000	0.000	2.022
H7	0.000	0.000	-2.022
H8	0.896	1.849	0.000
H9	-0.896	1.849	0.000
H10	1.153	-1.700	0.000
H11	2.049	-0.149	0.000
H12	-2.049	-0.149	0.000
H13	-1.153	-1.700	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5483	1.5483	1.5483	1.8736	1.0850	2.9586	2.2579	2.2579	2.2579	2.2579	2.2579	2.2579
C2	1.5483		2.1351	2.1351	1.5483	2.3680	2.3680	1.0871	1.0871	3.1514	2.4711	2.4711	3.1514
C3	1.5483	2.1351		2.1351	1.5483	2.3680	2.3680	2.4711	3.1514	1.0871	1.0871	3.1514	2.4711
C4	1.5483	2.1351	2.1351		1.5483	2.3680	2.3680	3.1514	2.4711	2.4711	3.1514	1.0871	1.0871
C5	1.8736	1.5483	1.5483	1.5483		2.9586	1.0850	2.2579	2.2579	2.2579	2.2579	2.2579	2.2579
H6	1.0850	2.3680	2.3680	2.3680	2.9586		4.0436	2.8824	2.8824	2.8824	2.8824	2.8824	2.8824
H7	2.9586	2.3680	2.3680	2.3680	1.0850	4.0436		2.8824	2.8824	2.8824	2.8824	2.8824	2.8824
H8	2.2579	1.0871	2.4711	3.1514	2.2579	2.8824	2.8824		1.7914	3.5582	2.3065	3.5582	4.0979
H9	2.2579	1.0871	3.1514	2.4711	2.2579	2.8824	2.8824	1.7914		4.0979	3.5582	2.3065	3.5582
H10	2.2579	3.1514	1.0871	2.4711	2.2579	2.8824	2.8824	3.5582	4.0979		1.7914	3.5582	2.3065
H11	2.2579	2.4711	1.0871	3.1514	2.2579	2.8824	2.8824	2.3065	3.5582	1.7914		4.0979	3.5582
H12	2.2579	2.4711	3.1514	1.0871	2.2579	2.8824	2.8824	3.5582	2.3065	3.5582	4.0979		1.7914
H13	2.2579	3.1514	2.4711	1.0871	2.2579	2.8824	2.8824	4.0979	3.5582	2.3065	3.5582	1.7914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.467	C1	C2	H8	116.821
C1	C2	H9	116.821	C1	C3	C5	74.467
C1	C3	H10	116.821	C1	C3	H11	116.821
C1	C4	C5	74.467	C1	C4	H12	116.821
C1	C4	H13	116.821	C2	C1	C3	87.183
C2	C1	C4	87.183	C2	C1	H6	127.233
C2	C5	C3	87.183	C2	C5	C4	87.183
C2	C5	H7	127.233	C3	C1	C4	87.183
C3	C1	H6	127.233	C3	C5	C4	87.183
C3	C5	H7	127.233	C4	C1	H6	127.233
C4	C5	H7	127.233	C5	C2	H8	116.821
C5	C2	H9	116.821	C5	C3	H10	116.821
C5	C3	H11	116.821	C5	C4	H12	116.821
C5	C4	H13	116.821	H8	C2	H9	110.956
H10	C3	H11	110.956	H12	C4	H13	110.956

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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