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	hartrees
Energy at 0K	-193.530701
Energy at 298.15K	-193.537225
HF Energy	-192.712779
Nuclear repulsion energy	163.793867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3186	3012	0.00
2	A₁'	1565	1480	0.00
3	A₁'	1176	1112	0.00
4	A₁'	941	890	0.00
5	A₁"	939	888	0.00
6	A₂'	3268	3090	0.00
7	A₂'	970	917	0.00
8	A₂"	1154	1091	17.12
9	A₂"	648	613	128.39
10	E'	3272	3094	7.08
10	E'	3272	3094	7.08
11	E'	3181	3007	17.50
11	E'	3181	3007	17.50
12	E'	1516	1434	1.51
12	E'	1516	1434	1.51
13	E'	1256	1188	1.97
13	E'	1256	1188	1.97
14	E'	1127	1066	1.09
14	E'	1127	1066	1.09
15	E'	539	509	0.18
15	E'	539	509	0.18
16	E"	1184	1119	0.00
16	E"	1184	1119	0.00
17	E"	1104	1043	0.00
17	E"	1104	1043	0.00
18	E"	769	727	0.00
18	E"	769	727	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.293	0.000
C2	0.000	0.000	0.791
C3	1.120	-0.647	0.000
C4	-1.120	-0.647	0.000
C5	0.000	0.000	-0.791
H6	0.915	1.875	0.000
H7	-0.915	1.875	0.000
H8	1.166	-1.730	0.000
H9	2.081	-0.145	0.000
H10	-2.081	-0.145	0.000
H11	-1.166	-1.730	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5163	2.2403	2.2403	1.5163	1.0844	1.0844	3.2406	2.5298	2.5298	3.2406
C2	1.5163		1.5163	1.5163	1.5825	2.2313	2.2313	2.2313	2.2313	2.2313	2.2313
C3	2.2403	1.5163		2.2403	1.5163	2.5298	3.2406	1.0844	1.0844	3.2406	2.5298
C4	2.2403	1.5163	2.2403		1.5163	3.2406	2.5298	2.5298	3.2406	1.0844	1.0844
C5	1.5163	1.5825	1.5163	1.5163		2.2313	2.2313	2.2313	2.2313	2.2313	2.2313
H6	1.0844	2.2313	2.5298	3.2406	2.2313		1.8308	3.6136	2.3318	3.6136	4.1626
H7	1.0844	2.2313	3.2406	2.5298	2.2313	1.8308		4.1626	3.6136	2.3318	3.6136
H8	3.2406	2.2313	1.0844	2.5298	2.2313	3.6136	4.1626		1.8308	3.6136	2.3318
H9	2.5298	2.2313	1.0844	3.2406	2.2313	2.3318	3.6136	1.8308		4.1626	3.6136
H10	2.5298	2.2313	3.2406	1.0844	2.2313	3.6136	2.3318	3.6136	4.1626		1.8308
H11	3.2406	2.2313	2.5298	1.0844	2.2313	4.1626	3.6136	2.3318	3.6136	1.8308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.252	C1	C2	C4	95.252
C1	C2	C5	58.545	C1	C5	C2	58.545
C1	C5	C3	95.252	C1	C5	C4	95.252
C2	C1	C5	62.911	C2	C1	H6	117.213
C2	C1	H7	117.213	C2	C3	C5	62.911
C2	C3	H8	117.213	C2	C3	H9	117.213
C2	C4	C5	62.911	C2	C4	H10	117.213
C2	C4	H11	117.213	C3	C2	C4	95.252
C3	C2	C5	58.545	C3	C5	C4	95.252
C4	C2	C5	58.545	C5	C1	H6	117.213
C5	C1	H7	117.213	C5	C3	H8	117.213
C5	C3	H9	117.213	C5	C4	H10	117.213
C5	C4	H11	117.213	H6	C1	H7	115.165
H8	C3	H9	115.165	H10	C4	H11	115.165

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: CCSD/6-31G(2df,p)

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: CCSD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆ (Propellane)