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	hartrees
Energy at 0K	-193.927006
Energy at 298.15K	-193.933265
HF Energy	-193.927006
Nuclear repulsion energy	161.469902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3057	3051	0.00
2	A₁'	1495	1492	0.00
3	A₁'	1100	1098	0.00
4	A₁'	873	872	0.00
5	A₁"	882	880	0.00
6	A₂'	3140	3134	0.00
7	A₂'	931	930	0.00
8	A₂"	1078	1076	26.14
9	A₂"	573	572	105.29
10	E'	3142	3136	15.16
10	E'	3142	3136	15.16
11	E'	3052	3047	27.24
11	E'	3052	3047	27.24
12	E'	1447	1444	2.39
12	E'	1447	1444	2.37
13	E'	1163	1161	0.56
13	E'	1163	1161	0.56
14	E'	1055	1053	0.83
14	E'	1055	1053	0.83
15	E'	522	521	0.15
15	E'	522	521	0.15
16	E"	1096	1094	0.00
16	E"	1096	1094	0.00
17	E"	1033	1031	0.00
17	E"	1033	1031	0.00
18	E"	673	672	0.00
18	E"	673	672	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.312	0.000
C2	0.000	0.000	0.804
C3	1.136	-0.656	0.000
C4	-1.136	-0.656	0.000
C5	0.000	0.000	-0.804
H6	0.925	1.902	0.000
H7	-0.925	1.902	0.000
H8	1.185	-1.752	0.000
H9	2.110	-0.150	0.000
H10	-2.110	-0.150	0.000
H11	-1.185	-1.752	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5387	2.2720	2.2720	1.5387	1.0975	1.0975	3.2852	2.5670	2.5670	3.2852
C2	1.5387		1.5387	1.5387	1.6085	2.2631	2.2631	2.2631	2.2631	2.2631	2.2631
C3	2.2720	1.5387		2.2720	1.5387	2.5670	3.2852	1.0975	1.0975	3.2852	2.5670
C4	2.2720	1.5387	2.2720		1.5387	3.2852	2.5670	2.5670	3.2852	1.0975	1.0975
C5	1.5387	1.6085	1.5387	1.5387		2.2631	2.2631	2.2631	2.2631	2.2631	2.2631
H6	1.0975	2.2631	2.5670	3.2852	2.2631		1.8499	3.6639	2.3701	3.6639	4.2201
H7	1.0975	2.2631	3.2852	2.5670	2.2631	1.8499		4.2201	3.6639	2.3701	3.6639
H8	3.2852	2.2631	1.0975	2.5670	2.2631	3.6639	4.2201		1.8499	3.6639	2.3701
H9	2.5670	2.2631	1.0975	3.2852	2.2631	2.3701	3.6639	1.8499		4.2201	3.6639
H10	2.5670	2.2631	3.2852	1.0975	2.2631	3.6639	2.3701	3.6639	4.2201		1.8499
H11	3.2852	2.2631	2.5670	1.0975	2.2631	4.2201	3.6639	2.3701	3.6639	1.8499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.175	C1	C2	C4	95.175
C1	C2	C5	58.487	C1	C5	C2	58.487
C1	C5	C3	95.175	C1	C5	C4	95.175
C2	C1	C5	63.026	C2	C1	H6	117.312
C2	C1	H7	117.312	C2	C3	C5	63.026
C2	C3	H8	117.312	C2	C3	H9	117.312
C2	C4	C5	63.026	C2	C4	H10	117.312
C2	C4	H11	117.312	C3	C2	C4	95.175
C3	C2	C5	58.487	C3	C5	C4	95.175
C4	C2	C5	58.487	C5	C1	H6	117.312
C5	C1	H7	117.312	C5	C3	H8	117.312
C5	C3	H9	117.312	C5	C4	H10	117.312
C5	C4	H11	117.312	H6	C1	H7	114.875
H8	C3	H9	114.875	H10	C4	H11	114.875

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: BLYP/aug-cc-pVDZ

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	1.358
2	C	0.215
3	C	1.358
4	C	1.358
5	C	0.215
6	H	-0.751
7	H	-0.751
8	H	-0.751
9	H	-0.751
10	H	-0.751
11	H	-0.751

<r²>	85.142
(<r²>)^1/2	9.227

All results from a given calculation for C5H6 (Propellane)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)