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	hartrees
Energy at 0K	-193.410253
Energy at 298.15K	-193.416742
HF Energy	-192.704380
Nuclear repulsion energy	162.597944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3175	3017	0.00
2	A₁'	1533	1457	0.00
3	A₁'	1152	1095	0.00
4	A₁'	915	870	0.00
5	A₁"	918	872	0.00
6	A₂'	3274	3112	0.00
7	A₂'	953	905	0.00
8	A₂"	1131	1075	27.54
9	A₂"	676	642	88.83
10	E'	3277	3114	7.37
10	E'	3277	3114	7.37
11	E'	3172	3014	15.28
11	E'	3172	3014	15.28
12	E'	1484	1410	2.71
12	E'	1484	1410	2.71
13	E'	1222	1161	1.87
13	E'	1222	1161	1.87
14	E'	1110	1055	0.35
14	E'	1110	1055	0.35
15	E'	528	502	0.14
15	E'	528	502	0.14
16	E"	1152	1095	0.00
16	E"	1152	1095	0.00
17	E"	1077	1024	0.00
17	E"	1077	1024	0.00
18	E"	771	733	0.00
18	E"	771	733	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.296	0.000
C2	0.000	0.000	0.808
C3	1.123	-0.648	0.000
C4	-1.123	-0.648	0.000
C5	0.000	0.000	-0.808
H6	0.927	1.880	0.000
H7	-0.927	1.880	0.000
H8	1.165	-1.742	0.000
H9	2.091	-0.138	0.000
H10	-2.091	-0.138	0.000
H11	-1.165	-1.742	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5274	2.2451	2.2451	1.5274	1.0952	1.0952	3.2543	2.5358	2.5358	3.2543
C2	1.5274		1.5274	1.5274	1.6158	2.2463	2.2463	2.2463	2.2463	2.2463	2.2463
C3	2.2451	1.5274		2.2451	1.5274	2.5358	3.2543	1.0952	1.0952	3.2543	2.5358
C4	2.2451	1.5274	2.2451		1.5274	3.2543	2.5358	2.5358	3.2543	1.0952	1.0952
C5	1.5274	1.6158	1.5274	1.5274		2.2463	2.2463	2.2463	2.2463	2.2463	2.2463
H6	1.0952	2.2463	2.5358	3.2543	2.2463		1.8530	3.6304	2.3299	3.6304	4.1829
H7	1.0952	2.2463	3.2543	2.5358	2.2463	1.8530		4.1829	3.6304	2.3299	3.6304
H8	3.2543	2.2463	1.0952	2.5358	2.2463	3.6304	4.1829		1.8530	3.6304	2.3299
H9	2.5358	2.2463	1.0952	3.2543	2.2463	2.3299	3.6304	1.8530		4.1829	3.6304
H10	2.5358	2.2463	3.2543	1.0952	2.2463	3.6304	2.3299	3.6304	4.1829		1.8530
H11	3.2543	2.2463	2.5358	1.0952	2.2463	4.1829	3.6304	2.3299	3.6304	1.8530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.607	C1	C2	C4	94.607
C1	C2	C5	58.065	C1	C5	C2	58.065
C1	C5	C3	94.607	C1	C5	C4	94.607
C2	C1	C5	63.869	C2	C1	H6	116.902
C2	C1	H7	116.902	C2	C3	C5	63.869
C2	C3	H8	116.902	C2	C3	H9	116.902
C2	C4	C5	63.869	C2	C4	H10	116.902
C2	C4	H11	116.902	C3	C2	C4	94.607
C3	C2	C5	58.065	C3	C5	C4	94.607
C4	C2	C5	58.065	C5	C1	H6	116.902
C5	C1	H7	116.902	C5	C3	H8	116.902
C5	C3	H9	116.902	C5	C4	H10	116.902
C5	C4	H11	116.902	H6	C1	H7	115.562
H8	C3	H9	115.562	H10	C4	H11	115.562

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP2=FULL/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: MP2=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)