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	hartrees
Energy at 0K	-193.446024
Energy at 298.15K	-193.452520
HF Energy	-192.723683
Nuclear repulsion energy	163.177296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3142	3008	0.00
2	A₁'	1567	1501	0.00
3	A₁'	1171	1121	0.00
4	A₁'	928	889	0.00
5	A₁"	934	894	0.00
6	A₂'	3221	3084	0.00
7	A₂'	978	936	0.00
8	A₂"	1140	1092	28.29
9	A₂"	637	610	129.49
10	E'	3226	3088	13.71
10	E'	3226	3088	13.71
11	E'	3136	3002	22.91
11	E'	3136	3002	22.91
12	E'	1520	1455	2.66
12	E'	1520	1455	2.66
13	E'	1247	1193	1.59
13	E'	1247	1193	1.59
14	E'	1121	1074	1.49
14	E'	1121	1074	1.49
15	E'	545	521	0.12
15	E'	545	521	0.12
16	E"	1170	1121	0.00
16	E"	1170	1121	0.00
17	E"	1092	1046	0.00
17	E"	1092	1046	0.00
18	E"	752	720	0.00
18	E"	752	720	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.297	0.000
C2	0.000	0.000	0.796
C3	1.123	-0.649	0.000
C4	-1.123	-0.649	0.000
C5	0.000	0.000	-0.796
H6	0.918	1.883	0.000
H7	-0.918	1.883	0.000
H8	1.172	-1.736	0.000
H9	2.090	-0.147	0.000
H10	-2.090	-0.147	0.000
H11	-1.172	-1.736	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5218	2.2469	2.2469	1.5218	1.0887	1.0887	3.2520	2.5401	2.5401	3.2520
C2	1.5218		1.5218	1.5218	1.5911	2.2408	2.2408	2.2408	2.2408	2.2408	2.2408
C3	2.2469	1.5218		2.2469	1.5218	2.5401	3.2520	1.0887	1.0887	3.2520	2.5401
C4	2.2469	1.5218	2.2469		1.5218	3.2520	2.5401	2.5401	3.2520	1.0887	1.0887
C5	1.5218	1.5911	1.5218	1.5218		2.2408	2.2408	2.2408	2.2408	2.2408	2.2408
H6	1.0887	2.2408	2.5401	3.2520	2.2408		1.8354	3.6283	2.3439	3.6283	4.1793
H7	1.0887	2.2408	3.2520	2.5401	2.2408	1.8354		4.1793	3.6283	2.3439	3.6283
H8	3.2520	2.2408	1.0887	2.5401	2.2408	3.6283	4.1793		1.8354	3.6283	2.3439
H9	2.5401	2.2408	1.0887	3.2520	2.2408	2.3439	3.6283	1.8354		4.1793	3.6283
H10	2.5401	2.2408	3.2520	1.0887	2.2408	3.6283	2.3439	3.6283	4.1793		1.8354
H11	3.2520	2.2408	2.5401	1.0887	2.2408	4.1793	3.6283	2.3439	3.6283	1.8354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.166	C1	C2	C4	95.166
C1	C2	C5	58.481	C1	C5	C2	58.481
C1	C5	C3	95.166	C1	C5	C4	95.166
C2	C1	C5	63.038	C2	C1	H6	117.304
C2	C1	H7	117.304	C2	C3	C5	63.038
C2	C3	H8	117.304	C2	C3	H9	117.304
C2	C4	C5	63.038	C2	C4	H10	117.304
C2	C4	H11	117.304	C3	C2	C4	95.166
C3	C2	C5	58.481	C3	C5	C4	95.166
C4	C2	C5	58.481	C5	C1	H6	117.304
C5	C1	H7	117.304	C5	C3	H8	117.304
C5	C3	H9	117.304	C5	C4	H10	117.304
C5	C4	H11	117.304	H6	C1	H7	114.892
H8	C3	H9	114.892	H10	C4	H11	114.892

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: QCISD/6-311G*

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: QCISD/6-311G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)