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	hartrees
Energy at 0K	-193.378738
Energy at 298.15K	-193.385278
HF Energy	-192.689467
Nuclear repulsion energy	163.730665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3171	2994	0.00
2	A₁'	1587	1498	0.00
3	A₁'	1191	1124	0.00
4	A₁'	941	888	0.00
5	A₁"	943	890	0.00
6	A₂'	3246	3065	0.00
7	A₂'	994	939	0.00
8	A₂"	1163	1098	22.21
9	A₂"	659	622	120.43
10	E'	3250	3069	12.11
10	E'	3250	3069	12.11
11	E'	3165	2989	20.48
11	E'	3165	2989	20.48
12	E'	1540	1455	1.72
12	E'	1540	1455	1.72
13	E'	1269	1198	1.22
13	E'	1269	1198	1.22
14	E'	1137	1074	1.09
14	E'	1137	1074	1.09
15	E'	552	521	0.23
15	E'	552	521	0.23
16	E"	1188	1122	0.00
16	E"	1188	1122	0.00
17	E"	1111	1049	0.00
17	E"	1111	1049	0.00
18	E"	774	731	0.00
18	E"	774	731	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.293	0.000
C2	0.000	0.000	0.790
C3	1.120	-0.646	0.000
C4	-1.120	-0.646	0.000
C5	0.000	0.000	-0.790
H6	0.917	1.881	0.000
H7	-0.917	1.881	0.000
H8	1.170	-1.734	0.000
H9	2.087	-0.146	0.000
H10	-2.087	-0.146	0.000
H11	-1.170	-1.734	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5151	2.2392	2.2392	1.5151	1.0892	1.0892	3.2456	2.5353	2.5353	3.2456
C2	1.5151		1.5151	1.5151	1.5801	2.2365	2.2365	2.2365	2.2365	2.2365	2.2365
C3	2.2392	1.5151		2.2392	1.5151	2.5353	3.2456	1.0892	1.0892	3.2456	2.5353
C4	2.2392	1.5151	2.2392		1.5151	3.2456	2.5353	2.5353	3.2456	1.0892	1.0892
C5	1.5151	1.5801	1.5151	1.5151		2.2365	2.2365	2.2365	2.2365	2.2365	2.2365
H6	1.0892	2.2365	2.5353	3.2456	2.2365		1.8338	3.6240	2.3406	3.6240	4.1744
H7	1.0892	2.2365	3.2456	2.5353	2.2365	1.8338		4.1744	3.6240	2.3406	3.6240
H8	3.2456	2.2365	1.0892	2.5353	2.2365	3.6240	4.1744		1.8338	3.6240	2.3406
H9	2.5353	2.2365	1.0892	3.2456	2.2365	2.3406	3.6240	1.8338		4.1744	3.6240
H10	2.5353	2.2365	3.2456	1.0892	2.2365	3.6240	2.3406	3.6240	4.1744		1.8338
H11	3.2456	2.2365	2.5353	1.0892	2.2365	4.1744	3.6240	2.3406	3.6240	1.8338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.287	C1	C2	C4	95.287
C1	C2	C5	58.571	C1	C5	C2	58.571
C1	C5	C3	95.287	C1	C5	C4	95.287
C2	C1	C5	62.859	C2	C1	H6	117.425
C2	C1	H7	117.425	C2	C3	C5	62.859
C2	C3	H8	117.425	C2	C3	H9	117.425
C2	C4	C5	62.859	C2	C4	H10	117.425
C2	C4	H11	117.425	C3	C2	C4	95.287
C3	C2	C5	58.571	C3	C5	C4	95.287
C4	C2	C5	58.571	C5	C1	H6	117.425
C5	C1	H7	117.425	C5	C3	H8	117.425
C5	C3	H9	117.425	C5	C4	H10	117.425
C5	C4	H11	117.425	H6	C1	H7	114.664
H8	C3	H9	114.664	H10	C4	H11	114.664

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: CCSD/6-31G*

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*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)