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	hartrees
Energy at 0K	-193.890037
Energy at 298.15K	-193.896441
HF Energy	-193.890037
Nuclear repulsion energy	163.275332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3089	3089	0.00
2	A₁'	1531	1531	0.00
3	A₁'	1144	1144	0.00
4	A₁'	912	912	0.00
5	A₁"	896	896	0.00
6	A₂'	3172	3172	0.00
7	A₂'	960	960	0.00
8	A₂"	1096	1096	19.89
9	A₂"	630	630	105.80
10	E'	3174	3174	18.06
10	E'	3174	3174	18.04
11	E'	3085	3085	32.42
11	E'	3085	3085	32.44
12	E'	1479	1479	1.04
12	E'	1479	1479	1.04
13	E'	1217	1217	0.73
13	E'	1217	1217	0.73
14	E'	1096	1096	0.88
14	E'	1096	1096	0.88
15	E'	536	536	0.28
15	E'	536	536	0.28
16	E"	1143	1143	0.00
16	E"	1143	1143	0.00
17	E"	1046	1046	0.00
17	E"	1046	1046	0.00
18	E"	740	740	0.00
18	E"	740	740	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.300	0.000
C2	0.000	0.000	0.788
C3	1.126	-0.650	0.000
C4	-1.126	-0.650	0.000
C5	0.000	0.000	-0.788
H6	0.920	1.886	0.000
H7	-0.920	1.886	0.000
H8	1.174	-1.740	0.000
H9	2.093	-0.147	0.000
H10	-2.093	-0.147	0.000
H11	-1.174	-1.740	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5198	2.2510	2.2510	1.5198	1.0908	1.0908	3.2579	2.5442	2.5442	3.2579
C2	1.5198		1.5198	1.5198	1.5759	2.2414	2.2414	2.2414	2.2414	2.2414	2.2414
C3	2.2510	1.5198		2.2510	1.5198	2.5442	3.2579	1.0908	1.0908	3.2579	2.5442
C4	2.2510	1.5198	2.2510		1.5198	3.2579	2.5442	2.5442	3.2579	1.0908	1.0908
C5	1.5198	1.5759	1.5198	1.5198		2.2414	2.2414	2.2414	2.2414	2.2414	2.2414
H6	1.0908	2.2414	2.5442	3.2579	2.2414		1.8394	3.6345	2.3471	3.6345	4.1865
H7	1.0908	2.2414	3.2579	2.5442	2.2414	1.8394		4.1865	3.6345	2.3471	3.6345
H8	3.2579	2.2414	1.0908	2.5442	2.2414	3.6345	4.1865		1.8394	3.6345	2.3471
H9	2.5442	2.2414	1.0908	3.2579	2.2414	2.3471	3.6345	1.8394		4.1865	3.6345
H10	2.5442	2.2414	3.2579	1.0908	2.2414	3.6345	2.3471	3.6345	4.1865		1.8394
H11	3.2579	2.2414	2.5442	1.0908	2.2414	4.1865	3.6345	2.3471	3.6345	1.8394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.556	C1	C2	C4	95.556
C1	C2	C5	58.772	C1	C5	C2	58.772
C1	C5	C3	95.556	C1	C5	C4	95.556
C2	C1	C5	62.457	C2	C1	H6	117.370
C2	C1	H7	117.370	C2	C3	C5	62.457
C2	C3	H8	117.370	C2	C3	H9	117.371
C2	C4	C5	62.457	C2	C4	H10	117.371
C2	C4	H11	117.370	C3	C2	C4	95.556
C3	C2	C5	58.772	C3	C5	C4	95.556
C4	C2	C5	58.772	C5	C1	H6	117.370
C5	C1	H7	117.370	C5	C3	H8	117.370
C5	C3	H9	117.371	C5	C4	H10	117.371
C5	C4	H11	117.370	H6	C1	H7	114.953
H8	C3	H9	114.953	H10	C4	H11	114.953

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B97D3/6-31G**

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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Number	Element	Mulliken
1	C	-0.263
2	C	0.029
3	C	-0.263
4	C	-0.263
5	C	0.029
6	H	0.122
7	H	0.122
8	H	0.122
9	H	0.122
10	H	0.122
11	H	0.122

<r²>	82.984
(<r²>)^1/2	9.110

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B97D3/6-31G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)