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	hartrees
Energy at 0K	-193.595819
Energy at 298.15K	-193.602350
HF Energy	-192.752794
Nuclear repulsion energy	164.200925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3163	2983	0.00
2	A₁'	1564	1475	0.00
3	A₁'	1186	1119	0.00
4	A₁'	944	890	0.00
5	A₁"	937	884	0.00
6	A₂'	3249	3065	0.00
7	A₂'	974	918	0.00
8	A₂"	1145	1080	19.85
9	A₂"	646	610	133.17
10	E'	3253	3068	8.29
10	E'	3253	3068	8.29
11	E'	3159	2979	18.05
11	E'	3159	2979	18.05
12	E'	1515	1429	2.46
12	E'	1515	1429	2.46
13	E'	1256	1185	2.06
13	E'	1256	1185	2.06
14	E'	1126	1062	0.82
14	E'	1126	1062	0.82
15	E'	538	507	0.14
15	E'	538	507	0.14
16	E"	1181	1113	0.00
16	E"	1181	1113	0.00
17	E"	1099	1037	0.00
17	E"	1099	1037	0.00
18	E"	767	723	0.00
18	E"	767	723	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.293	0.000
C2	0.000	0.000	0.785
C3	1.120	-0.646	0.000
C4	-1.120	-0.646	0.000
C5	0.000	0.000	-0.785
H6	0.915	1.871	0.000
H7	-0.915	1.871	0.000
H8	1.163	-1.728	0.000
H9	2.078	-0.143	0.000
H10	-2.078	-0.143	0.000
H11	-1.163	-1.728	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5122	2.2390	2.2390	1.5122	1.0826	1.0826	3.2369	2.5258	2.5258	3.2369
C2	1.5122		1.5122	1.5122	1.5695	2.2259	2.2259	2.2259	2.2259	2.2259	2.2259
C3	2.2390	1.5122		2.2390	1.5122	2.5258	3.2369	1.0826	1.0826	3.2369	2.5258
C4	2.2390	1.5122	2.2390		1.5122	3.2369	2.5258	2.5258	3.2369	1.0826	1.0826
C5	1.5122	1.5695	1.5122	1.5122		2.2259	2.2259	2.2259	2.2259	2.2259	2.2259
H6	1.0826	2.2259	2.5258	3.2369	2.2259		1.8303	3.6078	2.3258	3.6078	4.1561
H7	1.0826	2.2259	3.2369	2.5258	2.2259	1.8303		4.1561	3.6078	2.3258	3.6078
H8	3.2369	2.2259	1.0826	2.5258	2.2259	3.6078	4.1561		1.8303	3.6078	2.3258
H9	2.5258	2.2259	1.0826	3.2369	2.2259	2.3258	3.6078	1.8303		4.1561	3.6078
H10	2.5258	2.2259	3.2369	1.0826	2.2259	3.6078	2.3258	3.6078	4.1561		1.8303
H11	3.2369	2.2259	2.5258	1.0826	2.2259	4.1561	3.6078	2.3258	3.6078	1.8303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.513	C1	C2	C4	95.513
C1	C2	C5	58.740	C1	C5	C2	58.740
C1	C5	C3	95.513	C1	C5	C4	95.513
C2	C1	C5	62.521	C2	C1	H6	117.178
C2	C1	H7	117.178	C2	C3	C5	62.520
C2	C3	H8	117.178	C2	C3	H9	117.178
C2	C4	C5	62.520	C2	C4	H10	117.178
C2	C4	H11	117.178	C3	C2	C4	95.513
C3	C2	C5	58.740	C3	C5	C4	95.513
C4	C2	C5	58.740	C5	C1	H6	117.178
C5	C1	H7	117.178	C5	C3	H8	117.178
C5	C3	H9	117.178	C5	C4	H10	117.178
C5	C4	H11	117.178	H6	C1	H7	115.403
H8	C3	H9	115.403	H10	C4	H11	115.403

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: CCD/6-311+G(3df,2p)

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: CCD/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆ (Propellane)