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	hartrees
Energy at 0K	-193.587939
Energy at 298.15K	-193.594430
HF Energy	-192.754304
Nuclear repulsion energy	163.832615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3165	3005	0.00
2	A₁'	1543	1465	0.00
3	A₁'	1147	1089	0.00
4	A₁'	920	874	0.00
5	A₁"	925	878	0.00
6	A₂'	3260	3096	0.00
7	A₂'	963	914	0.00
8	A₂"	1125	1068	33.37
9	A₂"	662	628	93.40
10	E'	3262	3097	6.47
10	E'	3262	3097	6.47
11	E'	3162	3003	15.48
11	E'	3162	3003	15.48
12	E'	1496	1421	3.64
12	E'	1496	1421	3.64
13	E'	1220	1159	1.91
13	E'	1220	1159	1.91
14	E'	1113	1056	0.37
14	E'	1113	1056	0.37
15	E'	528	501	0.17
15	E'	528	501	0.17
16	E"	1157	1098	0.00
16	E"	1157	1098	0.00
17	E"	1077	1023	0.00
17	E"	1077	1023	0.00
18	E"	762	724	0.00
18	E"	762	724	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.291	0.000
C2	0.000	0.000	0.798
C3	1.118	-0.645	0.000
C4	-1.118	-0.645	0.000
C5	0.000	0.000	-0.798
H6	0.917	1.865	0.000
H7	-0.917	1.865	0.000
H8	1.156	-1.727	0.000
H9	2.074	-0.138	0.000
H10	-2.074	-0.138	0.000
H11	-1.156	-1.727	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5173	2.2354	2.2354	1.5173	1.0821	1.0821	3.2313	2.5180	2.5180	3.2313
C2	1.5173		1.5173	1.5173	1.5958	2.2260	2.2260	2.2260	2.2260	2.2260	2.2260
C3	2.2354	1.5173		2.2354	1.5173	2.5180	3.2313	1.0821	1.0821	3.2313	2.5180
C4	2.2354	1.5173	2.2354		1.5173	3.2313	2.5180	2.5180	3.2313	1.0821	1.0821
C5	1.5173	1.5958	1.5173	1.5173		2.2260	2.2260	2.2260	2.2260	2.2260	2.2260
H6	1.0821	2.2260	2.5180	3.2313	2.2260		1.8346	3.5994	2.3125	3.5994	4.1471
H7	1.0821	2.2260	3.2313	2.5180	2.2260	1.8346		4.1471	3.5994	2.3125	3.5994
H8	3.2313	2.2260	1.0821	2.5180	2.2260	3.5994	4.1471		1.8346	3.5994	2.3125
H9	2.5180	2.2260	1.0821	3.2313	2.2260	2.3125	3.5994	1.8346		4.1471	3.5994
H10	2.5180	2.2260	3.2313	1.0821	2.2260	3.5994	2.3125	3.5994	4.1471		1.8346
H11	3.2313	2.2260	2.5180	1.0821	2.2260	4.1471	3.5994	2.3125	3.5994	1.8346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.889	C1	C2	C4	94.889
C1	C2	C5	58.274	C1	C5	C2	58.274
C1	C5	C3	94.889	C1	C5	C4	94.889
C2	C1	C5	63.451	C2	C1	H6	116.824
C2	C1	H7	116.824	C2	C3	C5	63.451
C2	C3	H8	116.824	C2	C3	H9	116.824
C2	C4	C5	63.451	C2	C4	H10	116.824
C2	C4	H11	116.824	C3	C2	C4	94.889
C3	C2	C5	58.274	C3	C5	C4	94.889
C4	C2	C5	58.274	C5	C1	H6	116.824
C5	C1	H7	116.824	C5	C3	H8	116.824
C5	C3	H9	116.824	C5	C4	H10	116.824
C5	C4	H11	116.824	H6	C1	H7	115.918
H8	C3	H9	115.918	H10	C4	H11	115.918

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP2/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: MP2/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)