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	hartrees
Energy at 0K	-193.656794
Energy at 298.15K	-193.663216
HF Energy	-192.753410
Nuclear repulsion energy	163.209717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3132	3035
2	A₁'	1534	1487
3	A₁'	1125	1091
4	A₁'	909	881
5	A₁"	921	892
6	A₂'	3221	3121
7	A₂'	955	925
8	A₂"	1119	1085
9	A₂"	625	606
10	E'	3223	3124
10	E'	3223	3124
11	E'	3129	3032
11	E'	3128	3032
12	E'	1490	1444
12	E'	1489	1443
13	E'	1208	1170
13	E'	1207	1170
14	E'	1100	1066
14	E'	1100	1066
15	E'	522	506
15	E'	521	505
16	E"	1146	1110
16	E"	1146	1110
17	E"	1072	1039
17	E"	1072	1039
18	E"	736	714
18	E"	736	714

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.295	0.000
C2	0.000	0.000	0.802
C3	1.122	-0.648	0.000
C4	-1.122	-0.648	0.000
C5	0.000	0.000	-0.802
H6	0.918	1.872	0.000
H7	-0.918	1.872	0.000
H8	1.162	-1.731	0.000
H9	2.080	-0.141	0.000
H10	-2.080	-0.141	0.000
H11	-1.162	-1.731	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5235	2.2434	2.2434	1.5235	1.0845	1.0845	3.2420	2.5279	2.5279	3.2420
C2	1.5235		1.5235	1.5235	1.6044	2.2342	2.2342	2.2342	2.2342	2.2342	2.2342
C3	2.2434	1.5235		2.2434	1.5235	2.5279	3.2420	1.0845	1.0845	3.2420	2.5279
C4	2.2434	1.5235	2.2434		1.5235	3.2420	2.5279	2.5279	3.2420	1.0845	1.0845
C5	1.5235	1.6044	1.5235	1.5235		2.2342	2.2342	2.2342	2.2342	2.2342	2.2342
H6	1.0845	2.2342	2.5279	3.2420	2.2342		1.8367	3.6117	2.3242	3.6117	4.1609
H7	1.0845	2.2342	3.2420	2.5279	2.2342	1.8367		4.1609	3.6117	2.3242	3.6117
H8	3.2420	2.2342	1.0845	2.5279	2.2342	3.6117	4.1609		1.8367	3.6117	2.3242
H9	2.5279	2.2342	1.0845	3.2420	2.2342	2.3242	3.6117	1.8367		4.1609	3.6117
H10	2.5279	2.2342	3.2420	1.0845	2.2342	3.6117	2.3242	3.6117	4.1609		1.8367
H11	3.2420	2.2342	2.5279	1.0845	2.2342	4.1609	3.6117	2.3242	3.6117	1.8367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.825	C1	C2	C4	94.825
C1	C2	C5	58.227	C1	C5	C2	58.227
C1	C5	C3	94.825	C1	C5	C4	94.825
C2	C1	C5	63.546	C2	C1	H6	116.886
C2	C1	H7	116.886	C2	C3	C5	63.546
C2	C3	H8	116.886	C2	C3	H9	116.886
C2	C4	C5	63.546	C2	C4	H10	116.886
C2	C4	H11	116.886	C3	C2	C4	94.825
C3	C2	C5	58.227	C3	C5	C4	94.825
C4	C2	C5	58.227	C5	C1	H6	116.886
C5	C1	H7	116.886	C5	C3	H8	116.886
C5	C3	H9	116.886	C5	C4	H10	116.886
C5	C4	H11	116.886	H6	C1	H7	115.728
H8	C3	H9	115.728	H10	C4	H11	115.728

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP4/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 C5H6 (Propellane)

using model chemistry: MP4/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)