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	hartrees
Energy at 0K	-193.555171
Energy at 298.15K	-193.561684
HF Energy	-192.746048
Nuclear repulsion energy	163.932904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3176	3026	0.00
2	A₁'	1565	1491	0.00
3	A₁'	1149	1095	0.00
4	A₁'	912	868	0.00
5	A₁"	934	890	0.00
6	A₂'	3271	3116	0.00
7	A₂'	983	937	0.00
8	A₂"	1133	1079	32.65
9	A₂"	658	627	97.01
10	E'	3274	3119	9.02
10	E'	3274	3119	9.02
11	E'	3172	3022	17.37
11	E'	3172	3022	17.37
12	E'	1516	1444	2.64
12	E'	1516	1444	2.64
13	E'	1232	1173	1.41
13	E'	1232	1173	1.41
14	E'	1121	1068	0.55
14	E'	1121	1068	0.55
15	E'	543	518	0.15
15	E'	543	518	0.15
16	E"	1161	1106	0.00
16	E"	1161	1106	0.00
17	E"	1085	1033	0.00
17	E"	1085	1033	0.00
18	E"	757	721	0.00
18	E"	757	721	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.289	0.000
C2	0.000	0.000	0.798
C3	1.116	-0.644	0.000
C4	-1.116	-0.644	0.000
C5	0.000	0.000	-0.798
H6	0.917	1.865	0.000
H7	-0.917	1.865	0.000
H8	1.157	-1.726	0.000
H9	2.074	-0.139	0.000
H10	-2.074	-0.139	0.000
H11	-1.157	-1.726	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5158	2.2325	2.2325	1.5158	1.0828	1.0828	3.2299	2.5179	2.5179	3.2299
C2	1.5158		1.5158	1.5158	1.5955	2.2263	2.2263	2.2263	2.2263	2.2263	2.2263
C3	2.2325	1.5158		2.2325	1.5158	2.5179	3.2299	1.0828	1.0828	3.2299	2.5179
C4	2.2325	1.5158	2.2325		1.5158	3.2299	2.5179	2.5179	3.2299	1.0828	1.0828
C5	1.5158	1.5955	1.5158	1.5158		2.2263	2.2263	2.2263	2.2263	2.2263	2.2263
H6	1.0828	2.2263	2.5179	3.2299	2.2263		1.8331	3.6000	2.3146	3.6000	4.1476
H7	1.0828	2.2263	3.2299	2.5179	2.2263	1.8331		4.1476	3.6000	2.3146	3.6000
H8	3.2299	2.2263	1.0828	2.5179	2.2263	3.6000	4.1476		1.8331	3.6000	2.3146
H9	2.5179	2.2263	1.0828	3.2299	2.2263	2.3146	3.6000	1.8331		4.1477	3.6000
H10	2.5179	2.2263	3.2299	1.0828	2.2263	3.6000	2.3146	3.6000	4.1477		1.8331
H11	3.2299	2.2263	2.5179	1.0828	2.2263	4.1476	3.6000	2.3146	3.6000	1.8331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.849	C1	C2	C4	94.849
C1	C2	C5	58.245	C1	C5	C2	58.245
C1	C5	C3	94.849	C1	C5	C4	94.849
C2	C1	C5	63.510	C2	C1	H6	116.921
C2	C1	H7	116.921	C2	C3	C5	63.510
C2	C3	H8	116.921	C2	C3	H9	116.921
C2	C4	C5	63.510	C2	C4	H10	116.921
C2	C4	H11	116.921	C3	C2	C4	94.849
C3	C2	C5	58.245	C3	C5	C4	94.849
C4	C2	C5	58.245	C5	C1	H6	116.921
C5	C1	H7	116.921	C5	C3	H8	116.921
C5	C3	H9	116.921	C5	C4	H10	116.921
C5	C4	H11	116.921	H6	C1	H7	115.656
H8	C3	H9	115.656	H10	C4	H11	115.656

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP2=FULL/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₅H₆ (Propellane)