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	hartrees
Energy at 0K	-193.426759
Energy at 298.15K	-193.433207
HF Energy	-192.711226
Nuclear repulsion energy	162.147563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3156	3027	0.00
2	A₁'	1531	1468	0.00
3	A₁'	1135	1088	0.00
4	A₁'	901	864	0.00
5	A₁"	911	874	0.00
6	A₂'	3255	3121	0.00
7	A₂'	946	907	0.00
8	A₂"	1116	1070	31.40
9	A₂"	654	627	87.46
10	E'	3257	3124	9.41
10	E'	3257	3124	9.41
11	E'	3153	3024	18.09
11	E'	3153	3024	18.09
12	E'	1482	1421	3.03
12	E'	1482	1421	3.03
13	E'	1201	1152	1.68
13	E'	1201	1152	1.68
14	E'	1099	1054	0.25
14	E'	1099	1054	0.25
15	E'	525	504	0.17
15	E'	525	504	0.17
16	E"	1138	1092	0.00
16	E"	1138	1092	0.00
17	E"	1067	1023	0.00
17	E"	1067	1023	0.00
18	E"	751	721	0.00
18	E"	751	721	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.301	0.000
C2	0.000	0.000	0.811
C3	1.126	-0.650	0.000
C4	-1.126	-0.650	0.000
C5	0.000	0.000	-0.811
H6	0.927	1.883	0.000
H7	-0.927	1.883	0.000
H8	1.167	-1.744	0.000
H9	2.094	-0.139	0.000
H10	-2.094	-0.139	0.000
H11	-1.167	-1.744	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5328	2.2529	2.2529	1.5328	1.0946	1.0946	3.2610	2.5413	2.5413	3.2610
C2	1.5328		1.5328	1.5328	1.6220	2.2501	2.2501	2.2501	2.2501	2.2501	2.2501
C3	2.2529	1.5328		2.2529	1.5328	2.5413	3.2610	1.0946	1.0946	3.2610	2.5413
C4	2.2529	1.5328	2.2529		1.5328	3.2610	2.5413	2.5413	3.2610	1.0946	1.0946
C5	1.5328	1.6220	1.5328	1.5328		2.2501	2.2501	2.2501	2.2501	2.2501	2.2501
H6	1.0946	2.2501	2.5413	3.2610	2.2501		1.8536	3.6353	2.3349	3.6353	4.1885
H7	1.0946	2.2501	3.2610	2.5413	2.2501	1.8536		4.1885	3.6353	2.3349	3.6353
H8	3.2610	2.2501	1.0946	2.5413	2.2501	3.6353	4.1885		1.8536	3.6353	2.3349
H9	2.5413	2.2501	1.0946	3.2610	2.2501	2.3349	3.6353	1.8536		4.1885	3.6353
H10	2.5413	2.2501	3.2610	1.0946	2.2501	3.6353	2.3349	3.6353	4.1885		1.8536
H11	3.2610	2.2501	2.5413	1.0946	2.2501	4.1885	3.6353	2.3349	3.6353	1.8536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.594	C1	C2	C4	94.594
C1	C2	C5	58.056	C1	C5	C2	58.056
C1	C5	C3	94.594	C1	C5	C4	94.594
C2	C1	C5	63.888	C2	C1	H6	116.841
C2	C1	H7	116.841	C2	C3	C5	63.888
C2	C3	H8	116.841	C2	C3	H9	116.841
C2	C4	C5	63.888	C2	C4	H10	116.841
C2	C4	H11	116.841	C3	C2	C4	94.594
C3	C2	C5	58.056	C3	C5	C4	94.594
C4	C2	C5	58.056	C5	C1	H6	116.841
C5	C1	H7	116.841	C5	C3	H8	116.841
C5	C3	H9	116.841	C5	C4	H10	116.841
C5	C4	H11	116.841	H6	C1	H7	115.705
H8	C3	H9	115.705	H10	C4	H11	115.705

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP2/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: MP2/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)