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	hartrees
Energy at 0K	-192.820247
Energy at 298.15K	-192.826380
HF Energy	-192.820247
Nuclear repulsion energy	159.136307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3084	3067	0.00
2	A₁'	1525	1517	0.00
3	A₁'	1011	1005	0.00
4	A₁'	897	892	0.00
5	A₁"	918	913	0.00
6	A₂'	3166	3148	0.00
7	A₂'	925	919	0.00
8	A₂"	1111	1105	52.73
9	A₂"	469	466	69.23
10	E'	3170	3152	9.58
10	E'	3170	3152	9.58
11	E'	3078	3061	16.48
11	E'	3078	3061	16.47
12	E'	1480	1471	4.26
12	E'	1480	1471	4.25
13	E'	1133	1127	0.03
13	E'	1133	1127	0.03
14	E'	1020	1014	1.00
14	E'	1019	1014	1.01
15	E'	533	530	0.17
15	E'	533	530	0.17
16	E"	1122	1115	0.00
16	E"	1122	1115	0.00
17	E"	1074	1068	0.00
17	E"	1074	1068	0.00
18	E"	624	621	0.00
18	E"	624	621	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.322	0.000
C2	0.000	0.000	0.848
C3	1.145	-0.661	0.000
C4	-1.145	-0.661	0.000
C5	0.000	0.000	-0.848
H6	0.926	1.901	0.000
H7	-0.926	1.901	0.000
H8	1.184	-1.752	0.000
H9	2.109	-0.149	0.000
H10	-2.109	-0.149	0.000
H11	-1.184	-1.752	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5702	2.2890	2.2890	1.5702	1.0919	1.0919	3.2935	2.5711	2.5711	3.2935
C2	1.5702		1.5702	1.5702	1.6958	2.2780	2.2780	2.2780	2.2780	2.2780	2.2780
C3	2.2890	1.5702		2.2890	1.5702	2.5711	3.2935	1.0919	1.0919	3.2935	2.5711
C4	2.2890	1.5702	2.2890		1.5702	3.2935	2.5711	2.5711	3.2935	1.0919	1.0919
C5	1.5702	1.6958	1.5702	1.5702		2.2780	2.2780	2.2780	2.2780	2.2780	2.2780
H6	1.0919	2.2780	2.5711	3.2935	2.2780		1.8510	3.6620	2.3670	3.6620	4.2181
H7	1.0919	2.2780	3.2935	2.5711	2.2780	1.8510		4.2181	3.6620	2.3670	3.6620
H8	3.2935	2.2780	1.0919	2.5711	2.2780	3.6620	4.2181		1.8510	3.6620	2.3670
H9	2.5711	2.2780	1.0919	3.2935	2.2780	2.3670	3.6620	1.8510		4.2181	3.6620
H10	2.5711	2.2780	3.2935	1.0919	2.2780	3.6620	2.3670	3.6620	4.2181		1.8510
H11	3.2935	2.2780	2.5711	1.0919	2.2780	4.2181	3.6620	2.3670	3.6620	1.8510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	93.590	C1	C2	C4	93.590
C1	C2	C5	57.317	C1	C5	C2	57.317
C1	C5	C3	93.590	C1	C5	C4	93.590
C2	C1	C5	65.366	C2	C1	H6	116.526
C2	C1	H7	116.526	C2	C3	C5	65.366
C2	C3	H8	116.526	C2	C3	H9	116.526
C2	C4	C5	65.366	C2	C4	H10	116.526
C2	C4	H11	116.526	C3	C2	C4	93.590
C3	C2	C5	57.317	C3	C5	C4	93.590
C4	C2	C5	57.317	C5	C1	H6	116.526
C5	C1	H7	116.526	C5	C3	H8	116.526
C5	C3	H9	116.526	C5	C4	H10	116.526
C5	C4	H11	116.526	H6	C1	H7	115.905
H8	C3	H9	115.905	H10	C4	H11	115.905

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: BLYP/3-21G

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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Number	Element	Mulliken
1	C	-0.318
2	C	-0.124
3	C	-0.318
4	C	-0.318
5	C	-0.124
6	H	0.200
7	H	0.200
8	H	0.200
9	H	0.200
10	H	0.200
11	H	0.200

<r²>	86.142
(<r²>)^1/2	9.281

All results from a given calculation for C5H6 (Propellane)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₅H₆ (Propellane)