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	hartrees
Energy at 0K	-193.509405
Energy at 298.15K	-193.515790
HF Energy	-192.710254
Nuclear repulsion energy	161.675172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3128	3050
2	A₁'	1524	1486
3	A₁'	1115	1087
4	A₁'	891	869
5	A₁"	909	886
6	A₂'	3220	3140
7	A₂'	940	916
8	A₂"	1112	1084
9	A₂"	618	602
10	E'	3223	3143
10	E'	3223	3143
11	E'	3124	3046
11	E'	3124	3046
12	E'	1477	1441
12	E'	1477	1440
13	E'	1192	1162
13	E'	1192	1162
14	E'	1088	1061
14	E'	1088	1061
15	E'	520	507
15	E'	519	506
16	E"	1130	1102
16	E"	1130	1102
17	E"	1063	1037
17	E"	1063	1037
18	E"	728	710
18	E"	728	710

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.305	0.000
C2	0.000	0.000	0.814
C3	1.130	-0.652	0.000
C4	-1.130	-0.652	0.000
C5	0.000	0.000	-0.814
H6	0.927	1.890	0.000
H7	-0.927	1.890	0.000
H8	1.173	-1.748	0.000
H9	2.100	-0.142	0.000
H10	-2.100	-0.142	0.000
H11	-1.173	-1.748	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5375	2.2595	2.2595	1.5375	1.0966	1.0966	3.2701	2.5502	2.5502	3.2701
C2	1.5375		1.5375	1.5375	1.6276	2.2569	2.2569	2.2569	2.2569	2.2569	2.2569
C3	2.2595	1.5375		2.2595	1.5375	2.5502	3.2701	1.0966	1.0966	3.2701	2.5502
C4	2.2595	1.5375	2.2595		1.5375	3.2701	2.5502	2.5502	3.2701	1.0966	1.0966
C5	1.5375	1.6276	1.5375	1.5375		2.2569	2.2569	2.2569	2.2569	2.2569	2.2569
H6	1.0966	2.2569	2.5502	3.2701	2.2569		1.8546	3.6461	2.3460	3.6461	4.2006
H7	1.0966	2.2569	3.2701	2.5502	2.2569	1.8546		4.2006	3.6461	2.3460	3.6461
H8	3.2701	2.2569	1.0966	2.5502	2.2569	3.6461	4.2006		1.8546	3.6461	2.3460
H9	2.5502	2.2569	1.0966	3.2701	2.2569	2.3460	3.6461	1.8546		4.2006	3.6461
H10	2.5502	2.2569	3.2701	1.0966	2.2569	3.6461	2.3460	3.6461	4.2006		1.8546
H11	3.2701	2.2569	2.5502	1.0966	2.2569	4.2006	3.6461	2.3460	3.6461	1.8546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.576	C1	C2	C4	94.576
C1	C2	C5	58.043	C1	C5	C2	58.043
C1	C5	C3	94.576	C1	C5	C4	94.576
C2	C1	C5	63.914	C2	C1	H6	116.929
C2	C1	H7	116.929	C2	C3	C5	63.914
C2	C3	H8	116.929	C2	C3	H9	116.929
C2	C4	C5	63.914	C2	C4	H10	116.929
C2	C4	H11	116.929	C3	C2	C4	94.576
C3	C2	C5	58.043	C3	C5	C4	94.576
C4	C2	C5	58.043	C5	C1	H6	116.929
C5	C1	H7	116.929	C5	C3	H8	116.929
C5	C3	H9	116.929	C5	C4	H10	116.929
C5	C4	H11	116.929	H6	C1	H7	115.478
H8	C3	H9	115.478	H10	C4	H11	115.478

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP4=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: MP4=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)