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	hartrees
Energy at 0K	-193.464852
Energy at 298.15K	-193.471338
HF Energy	-192.712952
Nuclear repulsion energy	162.510150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3178	3178	0.00
2	A₁'	1554	1554	0.00
3	A₁'	1170	1170	0.00
4	A₁'	926	926	0.00
5	A₁"	926	926	0.00
6	A₂'	3266	3266	0.00
7	A₂'	958	958	0.00
8	A₂"	1138	1138	19.05
9	A₂"	633	633	125.98
10	E'	3269	3269	10.97
10	E'	3269	3269	10.97
11	E'	3174	3174	20.90
11	E'	3174	3174	20.90
12	E'	1505	1505	1.83
12	E'	1505	1505	1.83
13	E'	1235	1235	1.48
13	E'	1235	1235	1.48
14	E'	1112	1112	0.56
14	E'	1112	1112	0.56
15	E'	530	530	0.20
15	E'	530	530	0.20
16	E"	1165	1165	0.00
16	E"	1165	1165	0.00
17	E"	1089	1089	0.00
17	E"	1089	1089	0.00
18	E"	755	755	0.00
18	E"	755	755	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.304	0.000
C2	0.000	0.000	0.797
C3	1.130	-0.652	0.000
C4	-1.130	-0.652	0.000
C5	0.000	0.000	-0.797
H6	0.923	1.888	0.000
H7	-0.923	1.888	0.000
H8	1.173	-1.744	0.000
H9	2.097	-0.144	0.000
H10	-2.097	-0.144	0.000
H11	-1.173	-1.744	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5286	2.2592	2.2592	1.5286	1.0923	1.0923	3.2661	2.5486	2.5486	3.2661
C2	1.5286		1.5286	1.5286	1.5940	2.2478	2.2478	2.2478	2.2478	2.2478	2.2478
C3	2.2592	1.5286		2.2592	1.5286	2.5486	3.2661	1.0923	1.0923	3.2661	2.5486
C4	2.2592	1.5286	2.2592		1.5286	3.2661	2.5486	2.5486	3.2661	1.0923	1.0923
C5	1.5286	1.5940	1.5286	1.5286		2.2478	2.2478	2.2478	2.2478	2.2478	2.2478
H6	1.0923	2.2478	2.5486	3.2661	2.2478		1.8466	3.6403	2.3469	3.6403	4.1935
H7	1.0923	2.2478	3.2661	2.5486	2.2478	1.8466		4.1935	3.6403	2.3469	3.6403
H8	3.2661	2.2478	1.0923	2.5486	2.2478	3.6403	4.1935		1.8466	3.6403	2.3469
H9	2.5486	2.2478	1.0923	3.2661	2.2478	2.3469	3.6403	1.8466		4.1935	3.6403
H10	2.5486	2.2478	3.2661	1.0923	2.2478	3.6403	2.3469	3.6403	4.1935		1.8466
H11	3.2661	2.2478	2.5486	1.0923	2.2478	4.1935	3.6403	2.3469	3.6403	1.8466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.292	C1	C2	C4	95.292
C1	C2	C5	58.575	C1	C5	C2	58.575
C1	C5	C3	95.292	C1	C5	C4	95.292
C2	C1	C5	62.850	C2	C1	H6	117.128
C2	C1	H7	117.128	C2	C3	C5	62.850
C2	C3	H8	117.128	C2	C3	H9	117.128
C2	C4	C5	62.850	C2	C4	H10	117.128
C2	C4	H11	117.128	C3	C2	C4	95.292
C3	C2	C5	58.575	C3	C5	C4	95.292
C4	C2	C5	58.575	C5	C1	H6	117.128
C5	C1	H7	117.128	C5	C3	H8	117.128
C5	C3	H9	117.128	C5	C4	H10	117.128
C5	C4	H11	117.128	H6	C1	H7	115.400
H8	C3	H9	115.400	H10	C4	H11	115.400

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP3=FULL/aug-cc-pVDZ

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: MP3=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)