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	hartrees
Energy at 0K	-193.435174
Energy at 298.15K	-193.441725
HF Energy	-192.704916
Nuclear repulsion energy	163.970372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3213	3018	0.00
2	A₁'	1586	1489	0.00
3	A₁'	1170	1099	0.00
4	A₁'	926	869	0.00
5	A₁"	938	881	0.00
6	A₂'	3309	3108	0.00
7	A₂'	991	931	0.00
8	A₂"	1153	1083	33.17
9	A₂"	679	638	103.26
10	E'	3311	3110	9.13
10	E'	3311	3110	9.13
11	E'	3210	3015	16.40
11	E'	3210	3015	16.40
12	E'	1537	1444	2.31
12	E'	1537	1444	2.31
13	E'	1249	1173	1.09
13	E'	1249	1173	1.09
14	E'	1133	1065	0.31
14	E'	1133	1065	0.31
15	E'	548	515	0.20
15	E'	548	515	0.20
16	E"	1171	1100	0.00
16	E"	1171	1100	0.00
17	E"	1106	1038	0.00
17	E"	1106	1038	0.00
18	E"	775	727	0.00
18	E"	775	727	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.290	0.000
C2	0.000	0.000	0.795
C3	1.117	-0.645	0.000
C4	-1.117	-0.645	0.000
C5	0.000	0.000	-0.795
H6	0.915	1.868	0.000
H7	-0.915	1.868	0.000
H8	1.161	-1.726	0.000
H9	2.075	-0.142	0.000
H10	-2.075	-0.142	0.000
H11	-1.161	-1.726	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5152	2.2337	2.2337	1.5152	1.0825	1.0825	3.2316	2.5212	2.5212	3.2316
C2	1.5152		1.5152	1.5152	1.5909	2.2271	2.2271	2.2271	2.2271	2.2271	2.2271
C3	2.2337	1.5152		2.2337	1.5152	2.5212	3.2316	1.0825	1.0825	3.2316	2.5212
C4	2.2337	1.5152	2.2337		1.5152	3.2316	2.5212	2.5212	3.2316	1.0825	1.0825
C5	1.5152	1.5909	1.5152	1.5152		2.2271	2.2271	2.2271	2.2271	2.2271	2.2271
H6	1.0825	2.2271	2.5212	3.2316	2.2271		1.8295	3.6031	2.3212	3.6031	4.1508
H7	1.0825	2.2271	3.2316	2.5212	2.2271	1.8295		4.1508	3.6031	2.3212	3.6031
H8	3.2316	2.2271	1.0825	2.5212	2.2271	3.6031	4.1508		1.8295	3.6031	2.3212
H9	2.5212	2.2271	1.0825	3.2316	2.2271	2.3212	3.6031	1.8295		4.1508	3.6031
H10	2.5212	2.2271	3.2316	1.0825	2.2271	3.6031	2.3212	3.6031	4.1508		1.8295
H11	3.2316	2.2271	2.5212	1.0825	2.2271	4.1508	3.6031	2.3212	3.6031	1.8295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.967	C1	C2	C4	94.967
C1	C2	C5	58.332	C1	C5	C2	58.332
C1	C5	C3	94.967	C1	C5	C4	94.967
C2	C1	C5	63.335	C2	C1	H6	117.066
C2	C1	H7	117.066	C2	C3	C5	63.335
C2	C3	H8	117.066	C2	C3	H9	117.066
C2	C4	C5	63.335	C2	C4	H10	117.066
C2	C4	H11	117.066	C3	C2	C4	94.967
C3	C2	C5	58.332	C3	C5	C4	94.967
C4	C2	C5	58.332	C5	C1	H6	117.066
C5	C1	H7	117.066	C5	C3	H8	117.066
C5	C3	H9	117.066	C5	C4	H10	117.066
C5	C4	H11	117.066	H6	C1	H7	115.363
H8	C3	H9	115.363	H10	C4	H11	115.363

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)