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	hartrees
Energy at 0K	-193.374706
Energy at 298.15K	-193.381268
HF Energy	-192.689206
Nuclear repulsion energy	163.931228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3191	3006	0.00
2	A₁'	1589	1498	0.00
3	A₁'	1176	1108	0.00
4	A₁'	930	877	0.00
5	A₁"	940	886	0.00
6	A₂'	3279	3089	0.00
7	A₂'	998	940	0.00
8	A₂"	1162	1095	30.78
9	A₂"	693	653	91.19
10	E'	3281	3091	9.13
10	E'	3281	3091	9.13
11	E'	3188	3003	14.90
11	E'	3188	3003	14.90
12	E'	1541	1452	2.53
12	E'	1541	1452	2.53
13	E'	1259	1186	1.42
13	E'	1259	1186	1.42
14	E'	1139	1073	0.76
14	E'	1139	1073	0.76
15	E'	554	522	0.16
15	E'	554	522	0.16
16	E"	1184	1115	0.00
16	E"	1184	1115	0.00
17	E"	1107	1043	0.00
17	E"	1107	1043	0.00
18	E"	787	741	0.00
18	E"	787	741	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.288	0.000
C2	0.000	0.000	0.796
C3	1.115	-0.644	0.000
C4	-1.115	-0.644	0.000
C5	0.000	0.000	-0.796
H6	0.917	1.872	0.000
H7	-0.917	1.872	0.000
H8	1.163	-1.730	0.000
H9	2.080	-0.142	0.000
H10	-2.080	-0.142	0.000
H11	-1.163	-1.730	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5138	2.2301	2.2301	1.5138	1.0876	1.0876	3.2342	2.5240	2.5240	3.2342
C2	1.5138		1.5138	1.5138	1.5924	2.2318	2.2318	2.2318	2.2318	2.2318	2.2318
C3	2.2301	1.5138		2.2301	1.5138	2.5240	3.2342	1.0876	1.0876	3.2342	2.5240
C4	2.2301	1.5138	2.2301		1.5138	3.2342	2.5240	2.5240	3.2342	1.0876	1.0876
C5	1.5138	1.5924	1.5138	1.5138		2.2318	2.2318	2.2318	2.2318	2.2318	2.2318
H6	1.0876	2.2318	2.5240	3.2342	2.2318		1.8338	3.6112	2.3263	3.6112	4.1601
H7	1.0876	2.2318	3.2342	2.5240	2.2318	1.8338		4.1601	3.6112	2.3263	3.6112
H8	3.2342	2.2318	1.0876	2.5240	2.2318	3.6112	4.1601		1.8338	3.6112	2.3263
H9	2.5240	2.2318	1.0876	3.2342	2.2318	2.3263	3.6112	1.8338		4.1601	3.6112
H10	2.5240	2.2318	3.2342	1.0876	2.2318	3.6112	2.3263	3.6112	4.1601		1.8338
H11	3.2342	2.2318	2.5240	1.0876	2.2318	4.1601	3.6112	2.3263	3.6112	1.8338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.881	C1	C2	C4	94.881
C1	C2	C5	58.269	C1	C5	C2	58.269
C1	C5	C3	94.881	C1	C5	C4	94.881
C2	C1	C5	63.462	C2	C1	H6	117.222
C2	C1	H7	117.222	C2	C3	C5	63.462
C2	C3	H8	117.222	C2	C3	H9	117.222
C2	C4	C5	63.462	C2	C4	H10	117.222
C2	C4	H11	117.222	C3	C2	C4	94.881
C3	C2	C5	58.269	C3	C5	C4	94.881
C4	C2	C5	58.269	C5	C1	H6	117.222
C5	C1	H7	117.222	C5	C3	H8	117.222
C5	C3	H9	117.222	C5	C4	H10	117.222
C5	C4	H11	117.222	H6	C1	H7	114.928
H8	C3	H9	114.929	H10	C4	H11	114.929

All results from a given calculation for C₅H₆ (Propellane)

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

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/6-31G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)