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	hartrees
Energy at 0K	-192.047292
Energy at 298.15K	-192.053657
HF Energy	-191.567427
Nuclear repulsion energy	159.220101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3181	3037	0.00
2	A₁'	1589	1517	0.00
3	A₁'	1025	978	0.00
4	A₁'	941	899	0.00
5	A₁"	965	921	0.00
6	A₂'	3271	3123	0.00
7	A₂'	966	922	0.00
8	A₂"	1189	1135	64.90
9	A₂"	555	530	42.40
10	E'	3277	3128	7.52
10	E'	3277	3128	7.52
11	E'	3177	3033	11.05
11	E'	3177	3033	11.05
12	E'	1546	1476	4.88
12	E'	1546	1476	4.88
13	E'	1168	1115	0.00
13	E'	1168	1115	0.00
14	E'	1036	989	0.60
14	E'	1036	989	0.60
15	E'	548	523	0.09
15	E'	548	523	0.09
16	E"	1168	1115	0.00
16	E"	1168	1115	0.00
17	E"	1140	1088	0.00
17	E"	1140	1088	0.00
18	E"	683	651	0.00
18	E"	683	651	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.313	0.000
C2	0.000	0.000	0.864
C3	1.137	-0.657	0.000
C4	-1.137	-0.657	0.000
C5	0.000	0.000	-0.864
H6	0.921	1.890	0.000
H7	-0.921	1.890	0.000
H8	1.176	-1.742	0.000
H9	2.097	-0.148	0.000
H10	-2.097	-0.148	0.000
H11	-1.176	-1.742	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5721	2.2748	2.2748	1.5721	1.0860	1.0860	3.2739	2.5554	2.5554	3.2739
C2	1.5721		1.5721	1.5721	1.7283	2.2725	2.2725	2.2725	2.2725	2.2725	2.2725
C3	2.2748	1.5721		2.2748	1.5721	2.5554	3.2739	1.0860	1.0860	3.2739	2.5554
C4	2.2748	1.5721	2.2748		1.5721	3.2739	2.5554	2.5554	3.2739	1.0860	1.0860
C5	1.5721	1.7283	1.5721	1.5721		2.2725	2.2725	2.2725	2.2725	2.2725	2.2725
H6	1.0860	2.2725	2.5554	3.2739	2.2725		1.8411	3.6405	2.3522	3.6405	4.1933
H7	1.0860	2.2725	3.2739	2.5554	2.2725	1.8411		4.1933	3.6405	2.3522	3.6405
H8	3.2739	2.2725	1.0860	2.5554	2.2725	3.6405	4.1933		1.8411	3.6405	2.3522
H9	2.5554	2.2725	1.0860	3.2739	2.2725	2.3522	3.6405	1.8411		4.1933	3.6405
H10	2.5554	2.2725	3.2739	1.0860	2.2725	3.6405	2.3522	3.6405	4.1933		1.8411
H11	3.2739	2.2725	2.5554	1.0860	2.2725	4.1933	3.6405	2.3522	3.6405	1.8411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	92.682	C1	C2	C4	92.682
C1	C2	C5	56.656	C1	C5	C2	56.656
C1	C5	C3	92.682	C1	C5	C4	92.682
C2	C1	C5	66.688	C2	C1	H6	116.308
C2	C1	H7	116.308	C2	C3	C5	66.688
C2	C3	H8	116.308	C2	C3	H9	116.308
C2	C4	C5	66.688	C2	C4	H10	116.308
C2	C4	H11	116.308	C3	C2	C4	92.682
C3	C2	C5	56.656	C3	C5	C4	92.682
C4	C2	C5	56.656	C5	C1	H6	116.308
C5	C1	H7	116.308	C5	C3	H8	116.308
C5	C3	H9	116.308	C5	C4	H10	116.308
C5	C4	H11	116.308	H6	C1	H7	115.917
H8	C3	H9	115.917	H10	C4	H11	115.917

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for C₅H₆ (Propellane)