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	hartrees
Energy at 0K	-193.506095
Energy at 298.15K	-193.512609
HF Energy	-192.711931
Nuclear repulsion energy	163.657851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3186	3010	0.00
2	A₁'	1549	1463	0.00
3	A₁'	1155	1091	0.00
4	A₁'	925	874	0.00
5	A₁"	927	876	0.00
6	A₂'	3282	3100	0.00
7	A₂'	961	908	0.00
8	A₂"	1137	1074	25.48
9	A₂"	679	642	94.25
10	E'	3284	3102	4.77
10	E'	3284	3102	4.77
11	E'	3184	3007	12.79
11	E'	3184	3007	12.79
12	E'	1498	1415	2.66
12	E'	1498	1415	2.66
13	E'	1234	1165	2.06
13	E'	1234	1165	2.06
14	E'	1119	1057	0.63
14	E'	1119	1057	0.63
15	E'	534	505	0.12
15	E'	534	505	0.12
16	E"	1168	1103	0.00
16	E"	1168	1103	0.00
17	E"	1085	1025	0.00
17	E"	1085	1025	0.00
18	E"	779	736	0.00
18	E"	779	736	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.290	0.000
C2	0.000	0.000	0.800
C3	1.117	-0.645	0.000
C4	-1.117	-0.645	0.000
C5	0.000	0.000	-0.800
H6	0.917	1.869	0.000
H7	-0.917	1.869	0.000
H8	1.160	-1.729	0.000
H9	2.078	-0.140	0.000
H10	-2.078	-0.140	0.000
H11	-1.160	-1.729	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5182	2.2350	2.2350	1.5182	1.0848	1.0848	3.2347	2.5225	2.5225	3.2347
C2	1.5182		1.5182	1.5182	1.6001	2.2307	2.2307	2.2307	2.2307	2.2307	2.2307
C3	2.2350	1.5182		2.2350	1.5182	2.5225	3.2347	1.0848	1.0848	3.2347	2.5225
C4	2.2350	1.5182	2.2350		1.5182	3.2347	2.5225	2.5225	3.2347	1.0848	1.0848
C5	1.5182	1.6001	1.5182	1.5182		2.2307	2.2307	2.2307	2.2307	2.2307	2.2307
H6	1.0848	2.2307	2.5225	3.2347	2.2307		1.8348	3.6067	2.3204	3.6067	4.1552
H7	1.0848	2.2307	3.2347	2.5225	2.2307	1.8348		4.1552	3.6067	2.3204	3.6067
H8	3.2347	2.2307	1.0848	2.5225	2.2307	3.6067	4.1552		1.8348	3.6067	2.3204
H9	2.5225	2.2307	1.0848	3.2347	2.2307	2.3204	3.6067	1.8348		4.1552	3.6067
H10	2.5225	2.2307	3.2347	1.0848	2.2307	3.6067	2.3204	3.6067	4.1552		1.8348
H11	3.2347	2.2307	2.5225	1.0848	2.2307	4.1552	3.6067	2.3204	3.6067	1.8348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.790	C1	C2	C4	94.790
C1	C2	C5	58.201	C1	C5	C2	58.201
C1	C5	C3	94.790	C1	C5	C4	94.790
C2	C1	C5	63.598	C2	C1	H6	116.974
C2	C1	H7	116.974	C2	C3	C5	63.598
C2	C3	H8	116.974	C2	C3	H9	116.974
C2	C4	C5	63.598	C2	C4	H10	116.974
C2	C4	H11	116.974	C3	C2	C4	94.790
C3	C2	C5	58.201	C3	C5	C4	94.790
C4	C2	C5	58.201	C5	C1	H6	116.974
C5	C1	H7	116.974	C5	C3	H8	116.974
C5	C3	H9	116.974	C5	C4	H10	116.974
C5	C4	H11	116.974	H6	C1	H7	115.488
H8	C3	H9	115.488	H10	C4	H11	115.488

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP2/6-31G(2df,p)

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 C5H6 (Propellane)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆ (Propellane)