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	hartrees
Energy at 0K	-193.428954
Energy at 298.15K	-193.435511
HF Energy	-192.699894
Nuclear repulsion energy	163.939559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3207	3019	0.00
2	A₁'	1599	1505	0.00
3	A₁'	1187	1117	0.00
4	A₁'	938	883	0.00
5	A₁"	951	895	0.00
6	A₂'	3289	3096	0.00
7	A₂'	995	936	0.00
8	A₂"	1172	1104	17.46
9	A₂"	656	618	117.88
10	E'	3293	3100	13.85
10	E'	3293	3100	13.85
11	E'	3202	3014	23.46
11	E'	3202	3014	23.46
12	E'	1552	1461	0.55
12	E'	1552	1461	0.55
13	E'	1268	1194	1.33
13	E'	1268	1194	1.33
14	E'	1139	1073	0.73
14	E'	1139	1073	0.73
15	E'	547	515	0.36
15	E'	547	515	0.36
16	E"	1194	1124	0.00
16	E"	1194	1124	0.00
17	E"	1119	1054	0.00
17	E"	1119	1054	0.00
18	E"	775	730	0.00
18	E"	775	730	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.292	0.000
C2	0.000	0.000	0.791
C3	1.119	-0.646	0.000
C4	-1.119	-0.646	0.000
C5	0.000	0.000	-0.791
H6	0.913	1.875	0.000
H7	-0.913	1.875	0.000
H8	1.167	-1.728	0.000
H9	2.080	-0.147	0.000
H10	-2.080	-0.147	0.000
H11	-1.167	-1.728	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5148	2.2374	2.2374	1.5148	1.0832	1.0832	3.2375	2.5291	2.5291	3.2375
C2	1.5148		1.5148	1.5148	1.5822	2.2303	2.2303	2.2303	2.2303	2.2303	2.2303
C3	2.2374	1.5148		2.2374	1.5148	2.5291	3.2375	1.0832	1.0832	3.2375	2.5291
C4	2.2374	1.5148	2.2374		1.5148	3.2375	2.5291	2.5291	3.2375	1.0832	1.0832
C5	1.5148	1.5822	1.5148	1.5148		2.2303	2.2303	2.2303	2.2303	2.2303	2.2303
H6	1.0832	2.2303	2.5291	3.2375	2.2303		1.8259	3.6118	2.3343	3.6118	4.1602
H7	1.0832	2.2303	3.2375	2.5291	2.2303	1.8259		4.1602	3.6118	2.3343	3.6118
H8	3.2375	2.2303	1.0832	2.5291	2.2303	3.6118	4.1602		1.8259	3.6118	2.3343
H9	2.5291	2.2303	1.0832	3.2375	2.2303	2.3343	3.6118	1.8259		4.1602	3.6118
H10	2.5291	2.2303	3.2375	1.0832	2.2303	3.6118	2.3343	3.6118	4.1602		1.8259
H11	3.2375	2.2303	2.5291	1.0832	2.2303	4.1602	3.6118	2.3343	3.6118	1.8259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.214	C1	C2	C4	95.214
C1	C2	C5	58.517	C1	C5	C2	58.517
C1	C5	C3	95.214	C1	C5	C4	95.214
C2	C1	C5	62.967	C2	C1	H6	117.322
C2	C1	H7	117.322	C2	C3	C5	62.967
C2	C3	H8	117.322	C2	C3	H9	117.322
C2	C4	C5	62.967	C2	C4	H10	117.322
C2	C4	H11	117.322	C3	C2	C4	95.214
C3	C2	C5	58.517	C3	C5	C4	95.214
C4	C2	C5	58.517	C5	C1	H6	117.322
C5	C1	H7	117.322	C5	C3	H8	117.322
C5	C3	H9	117.322	C5	C4	H10	117.322
C5	C4	H11	117.322	H6	C1	H7	114.874
H8	C3	H9	114.874	H10	C4	H11	114.874

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: QCISD/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: QCISD/6-31G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)