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	hartrees
Energy at 0K	-193.762198
Energy at 298.15K	-193.768671
HF Energy	-192.752161
Nuclear repulsion energy	163.879062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3138	3138
2	A₁'	1542	1542
3	A₁'	1155	1155
4	A₁'	924	924
5	A₁"	927	927
6	A₂'	3225	3225
7	A₂'	960	960
8	A₂"	1126	1126
9	A₂"	643	643
10	E'	3228	3228
10	E'	3228	3228
11	E'	3134	3134
11	E'	3134	3134
12	E'	1493	1493
12	E'	1492	1492
13	E'	1229	1229
13	E'	1228	1228
14	E'	1110	1110
14	E'	1110	1110
15	E'	531	531
15	E'	530	530
16	E"	1160	1160
16	E"	1160	1160
17	E"	1079	1079
17	E"	1079	1079
18	E"	751	751
18	E"	751	751

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.293	0.000
C2	0.000	0.000	0.791
C3	1.119	-0.646	0.000
C4	-1.119	-0.646	0.000
C5	0.000	0.000	-0.791
H6	0.916	1.871	0.000
H7	-0.916	1.871	0.000
H8	1.162	-1.729	0.000
H9	2.079	-0.142	0.000
H10	-2.079	-0.142	0.000
H11	-1.162	-1.729	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5157	2.2389	2.2389	1.5157	1.0839	1.0839	3.2378	2.5258	2.5258	3.2378
C2	1.5157		1.5157	1.5157	1.5829	2.2289	2.2289	2.2289	2.2289	2.2289	2.2289
C3	2.2389	1.5157		2.2389	1.5157	2.5258	3.2378	1.0839	1.0839	3.2378	2.5258
C4	2.2389	1.5157	2.2389		1.5157	3.2378	2.5258	2.5258	3.2378	1.0839	1.0839
C5	1.5157	1.5829	1.5157	1.5157		2.2289	2.2289	2.2289	2.2289	2.2289	2.2289
H6	1.0839	2.2289	2.5258	3.2378	2.2289		1.8330	3.6090	2.3247	3.6090	4.1577
H7	1.0839	2.2289	3.2378	2.5258	2.2289	1.8330		4.1577	3.6090	2.3247	3.6090
H8	3.2378	2.2289	1.0839	2.5258	2.2289	3.6090	4.1577		1.8330	3.6090	2.3247
H9	2.5258	2.2289	1.0839	3.2378	2.2289	2.3247	3.6090	1.8330		4.1577	3.6090
H10	2.5258	2.2289	3.2378	1.0839	2.2289	3.6090	2.3247	3.6090	4.1577		1.8330
H11	3.2378	2.2289	2.5258	1.0839	2.2289	4.1577	3.6090	2.3247	3.6090	1.8330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.220	C1	C2	C4	95.220
C1	C2	C5	58.521	C1	C5	C2	58.521
C1	C5	C3	95.220	C1	C5	C4	95.220
C2	C1	C5	62.958	C2	C1	H6	117.086
C2	C1	H7	117.086	C2	C3	C5	62.958
C2	C3	H8	117.086	C2	C3	H9	117.086
C2	C4	C5	62.958	C2	C4	H10	117.086
C2	C4	H11	117.086	C3	C2	C4	95.220
C3	C2	C5	58.521	C3	C5	C4	95.220
C4	C2	C5	58.521	C5	C1	H6	117.086
C5	C1	H7	117.086	C5	C3	H8	117.086
C5	C3	H9	117.086	C5	C4	H10	117.086
C5	C4	H11	117.086	H6	C1	H7	115.460
H8	C3	H9	115.460	H10	C4	H11	115.460

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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: QCISD(T)=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆ (Propellane)