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	hartrees
Energy at 0K	-193.929853
Energy at 298.15K	-193.936311
HF Energy	-193.625703
Nuclear repulsion energy	164.074744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3153	3025	0.00
2	A₁'	1554	1491	0.00
3	A₁'	1151	1105	0.00
4	A₁'	921	883	0.00
5	A₁"	922	885	0.00
6	A₂'	3233	3102	0.00
7	A₂'	971	931	0.00
8	A₂"	1130	1084	26.01
9	A₂"	620	595	119.56
10	E'	3235	3104	9.32
10	E'	3235	3104	9.32
11	E'	3149	3021	20.70
11	E'	3149	3021	20.71
12	E'	1506	1444	3.01
12	E'	1506	1444	3.01
13	E'	1225	1175	1.42
13	E'	1225	1175	1.42
14	E'	1109	1064	0.90
14	E'	1109	1064	0.90
15	E'	536	514	0.15
15	E'	536	514	0.15
16	E"	1159	1112	0.00
16	E"	1159	1112	0.00
17	E"	1084	1040	0.00
17	E"	1084	1040	0.00
18	E"	727	697	0.00
18	E"	727	697	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.293	0.000
C2	0.000	0.000	0.789
C3	1.120	-0.647	0.000
C4	-1.120	-0.647	0.000
C5	0.000	0.000	-0.789
H6	0.914	1.869	0.000
H7	-0.914	1.869	0.000
H8	1.162	-1.726	0.000
H9	2.076	-0.143	0.000
H10	-2.076	-0.143	0.000
H11	-1.162	-1.726	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5145	2.2395	2.2395	1.5145	1.0804	1.0804	3.2350	2.5244	2.5244	3.2350
C2	1.5145		1.5145	1.5145	1.5772	2.2252	2.2252	2.2253	2.2252	2.2252	2.2253
C3	2.2395	1.5145		2.2395	1.5145	2.5244	3.2350	1.0804	1.0804	3.2350	2.5244
C4	2.2395	1.5145	2.2395		1.5145	3.2350	2.5244	2.5244	3.2350	1.0804	1.0804
C5	1.5145	1.5772	1.5145	1.5145		2.2252	2.2252	2.2253	2.2252	2.2252	2.2253
H6	1.0804	2.2252	2.5244	3.2350	2.2252		1.8274	3.6041	2.3244	3.6041	4.1518
H7	1.0804	2.2252	3.2350	2.5244	2.2252	1.8274		4.1518	3.6041	2.3244	3.6041
H8	3.2350	2.2253	1.0804	2.5244	2.2253	3.6041	4.1518		1.8274	3.6041	2.3244
H9	2.5244	2.2252	1.0804	3.2350	2.2252	2.3244	3.6041	1.8274		4.1518	3.6041
H10	2.5244	2.2252	3.2350	1.0804	2.2252	3.6041	2.3244	3.6041	4.1518		1.8274
H11	3.2350	2.2253	2.5244	1.0804	2.2253	4.1518	3.6041	2.3244	3.6041	1.8274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.354	C1	C2	C4	95.354
C1	C2	C5	58.621	C1	C5	C2	58.621
C1	C5	C3	95.354	C1	C5	C4	95.354
C2	C1	C5	62.758	C2	C1	H6	117.101
C2	C1	H7	117.101	C2	C3	C5	62.758
C2	C3	H8	117.101	C2	C3	H9	117.101
C2	C4	C5	62.758	C2	C4	H10	117.101
C2	C4	H11	117.101	C3	C2	C4	95.354
C3	C2	C5	58.621	C3	C5	C4	95.354
C4	C2	C5	58.621	C5	C1	H6	117.101
C5	C1	H7	117.101	C5	C3	H8	117.101
C5	C3	H9	117.101	C5	C4	H10	117.101
C5	C4	H11	117.101	H6	C1	H7	115.501
H8	C3	H9	115.501	H10	C4	H11	115.501

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)