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	hartrees
Energy at 0K	-193.601082
Energy at 298.15K	-193.607610
HF Energy	-192.755486
Nuclear repulsion energy	164.171448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3170	2960	0.00
2	A₁'	1565	1461	0.00
3	A₁'	1182	1104	0.00
4	A₁'	944	881	0.00
5	A₁"	939	877	0.00
6	A₂'	3254	3038	0.00
7	A₂'	975	910	0.00
8	A₂"	1148	1072	22.75
9	A₂"	638	596	132.28
10	E'	3257	3041	8.14
10	E'	3257	3041	8.14
11	E'	3165	2955	18.38
11	E'	3165	2955	18.38
12	E'	1519	1418	2.42
12	E'	1519	1418	2.42
13	E'	1254	1171	1.95
13	E'	1254	1171	1.95
14	E'	1126	1052	0.78
14	E'	1126	1052	0.78
15	E'	535	499	0.18
15	E'	535	499	0.18
16	E"	1180	1102	0.00
16	E"	1180	1102	0.00
17	E"	1102	1029	0.00
17	E"	1102	1029	0.00
18	E"	764	713	0.00
18	E"	764	713	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.293	0.000
C2	0.000	0.000	0.786
C3	1.120	-0.646	0.000
C4	-1.120	-0.646	0.000
C5	0.000	0.000	-0.786
H6	0.915	1.870	0.000
H7	-0.915	1.870	0.000
H8	1.162	-1.727	0.000
H9	2.077	-0.143	0.000
H10	-2.077	-0.143	0.000
H11	-1.162	-1.727	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5131	2.2392	2.2392	1.5131	1.0814	1.0814	3.2356	2.5245	2.5245	3.2356
C2	1.5131		1.5131	1.5131	1.5724	2.2250	2.2250	2.2250	2.2250	2.2250	2.2250
C3	2.2392	1.5131		2.2392	1.5131	2.5245	3.2355	1.0814	1.0814	3.2355	2.5245
C4	2.2392	1.5131	2.2392		1.5131	3.2355	2.5245	2.5245	3.2355	1.0814	1.0814
C5	1.5131	1.5724	1.5131	1.5131		2.2250	2.2250	2.2250	2.2250	2.2250	2.2250
H6	1.0814	2.2250	2.5245	3.2355	2.2250		1.8291	3.6052	2.3239	3.6052	4.1531
H7	1.0814	2.2250	3.2355	2.5245	2.2250	1.8291		4.1531	3.6052	2.3239	3.6052
H8	3.2356	2.2250	1.0814	2.5245	2.2250	3.6052	4.1531		1.8291	3.6052	2.3239
H9	2.5245	2.2250	1.0814	3.2355	2.2250	2.3239	3.6052	1.8291		4.1531	3.6052
H10	2.5245	2.2250	3.2355	1.0814	2.2250	3.6052	2.3239	3.6052	4.1531		1.8291
H11	3.2356	2.2250	2.5245	1.0814	2.2250	4.1531	3.6052	2.3239	3.6052	1.8291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.453	C1	C2	C4	95.453
C1	C2	C5	58.695	C1	C5	C2	58.695
C1	C5	C3	95.453	C1	C5	C4	95.453
C2	C1	C5	62.611	C2	C1	H6	117.122
C2	C1	H7	117.122	C2	C3	C5	62.611
C2	C3	H8	117.122	C2	C3	H9	117.122
C2	C4	C5	62.611	C2	C4	H10	117.122
C2	C4	H11	117.122	C3	C2	C4	95.453
C3	C2	C5	58.695	C3	C5	C4	95.453
C4	C2	C5	58.695	C5	C1	H6	117.122
C5	C1	H7	117.122	C5	C3	H8	117.122
C5	C3	H9	117.122	C5	C4	H10	117.122
C5	C4	H11	117.122	H6	C1	H7	115.507
H8	C3	H9	115.507	H10	C4	H11	115.507

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: CCD/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)