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	hartrees
Energy at 0K	-193.441700
Energy at 298.15K	-193.448156
HF Energy	-192.711646
Nuclear repulsion energy	162.328471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3162	3064	0.00
2	A₁'	1533	1486	0.00
3	A₁'	1138	1103	0.00
4	A₁'	903	875	0.00
5	A₁"	914	886	0.00
6	A₂'	3261	3160	0.00
7	A₂'	948	918	0.00
8	A₂"	1119	1084	31.25
9	A₂"	656	635	88.30
10	E'	3263	3163	9.17
10	E'	3263	3163	9.17
11	E'	3159	3062	17.78
11	E'	3159	3062	17.78
12	E'	1484	1438	3.11
12	E'	1484	1438	3.11
13	E'	1205	1168	1.73
13	E'	1205	1168	1.73
14	E'	1101	1067	0.25
14	E'	1101	1067	0.25
15	E'	526	510	0.17
15	E'	526	510	0.17
16	E"	1141	1106	0.00
16	E"	1141	1106	0.00
17	E"	1070	1037	0.00
17	E"	1070	1037	0.00
18	E"	754	731	0.00
18	E"	754	731	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.300	0.000
C2	0.000	0.000	0.809
C3	1.125	-0.650	0.000
C4	-1.125	-0.650	0.000
C5	0.000	0.000	-0.809
H6	0.926	1.882	0.000
H7	-0.926	1.882	0.000
H8	1.167	-1.743	0.000
H9	2.092	-0.139	0.000
H10	-2.092	-0.139	0.000
H11	-1.167	-1.743	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5310	2.2509	2.2509	1.5310	1.0937	1.0937	3.2582	2.5392	2.5392	3.2582
C2	1.5310		1.5310	1.5310	1.6188	2.2478	2.2478	2.2478	2.2478	2.2478	2.2478
C3	2.2509	1.5310		2.2509	1.5310	2.5392	3.2582	1.0937	1.0937	3.2582	2.5392
C4	2.2509	1.5310	2.2509		1.5310	3.2582	2.5392	2.5392	3.2582	1.0937	1.0937
C5	1.5310	1.6188	1.5310	1.5310		2.2478	2.2478	2.2478	2.2478	2.2478	2.2478
H6	1.0937	2.2478	2.5392	3.2582	2.2478		1.8518	3.6322	2.3331	3.6322	4.1849
H7	1.0937	2.2478	3.2582	2.5392	2.2478	1.8518		4.1849	3.6322	2.3331	3.6322
H8	3.2582	2.2478	1.0937	2.5392	2.2478	3.6322	4.1849		1.8518	3.6322	2.3331
H9	2.5392	2.2478	1.0937	3.2582	2.2478	2.3331	3.6322	1.8518		4.1849	3.6322
H10	2.5392	2.2478	3.2582	1.0937	2.2478	3.6322	2.3331	3.6322	4.1849		1.8518
H11	3.2582	2.2478	2.5392	1.0937	2.2478	4.1849	3.6322	2.3331	3.6322	1.8518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.632	C1	C2	C4	94.632
C1	C2	C5	58.084	C1	C5	C2	58.084
C1	C5	C3	94.632	C1	C5	C4	94.632
C2	C1	C5	63.832	C2	C1	H6	116.857
C2	C1	H7	116.857	C2	C3	C5	63.832
C2	C3	H8	116.857	C2	C3	H9	116.857
C2	C4	C5	63.832	C2	C4	H10	116.857
C2	C4	H11	116.857	C3	C2	C4	94.632
C3	C2	C5	58.084	C3	C5	C4	94.632
C4	C2	C5	58.084	C5	C1	H6	116.857
C5	C1	H7	116.857	C5	C3	H8	116.857
C5	C3	H9	116.857	C5	C4	H10	116.857
C5	C4	H11	116.857	H6	C1	H7	115.689
H8	C3	H9	115.689	H10	C4	H11	115.689

All results from a given calculation for C₅H₆ (Propellane)

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

States and conformations

All results from a given calculation for C₅H₆ (Propellane)