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	hartrees
Energy at 0K	-192.621755
Energy at 298.15K	-192.628045
HF Energy	-192.456499
Nuclear repulsion energy	160.221578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3187	3187	0.00
2	A₁'	1577	1577	0.00
3	A₁'	1032	1032	0.00
4	A₁'	932	932	0.00
5	A₁"	960	960	0.00
6	A₂'	3273	3273	0.00
7	A₂'	958	958	0.00
8	A₂"	1172	1172	58.70
9	A₂"	504	504	71.65
10	E'	3278	3278	6.32
10	E'	3278	3278	6.32
11	E'	3182	3182	12.13
11	E'	3182	3182	12.14
12	E'	1532	1532	5.33
12	E'	1532	1532	5.33
13	E'	1173	1173	0.00
13	E'	1173	1173	0.00
14	E'	1055	1055	1.20
14	E'	1055	1055	1.21
15	E'	548	548	0.14
15	E'	548	548	0.14
16	E"	1168	1168	0.00
16	E"	1168	1168	0.00
17	E"	1130	1130	0.00
17	E"	1130	1130	0.00
18	E"	657	657	0.00
18	E"	657	657	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.311	0.000
C2	0.000	0.000	0.846
C3	1.135	-0.656	0.000
C4	-1.135	-0.656	0.000
C5	0.000	0.000	-0.846
H6	0.918	1.886	0.000
H7	-0.918	1.886	0.000
H8	1.174	-1.738	0.000
H9	2.092	-0.148	0.000
H10	-2.092	-0.148	0.000
H11	-1.174	-1.738	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5602	2.2709	2.2709	1.5602	1.0832	1.0832	3.2674	2.5506	2.5506	3.2674
C2	1.5602		1.5602	1.5602	1.6914	2.2615	2.2615	2.2615	2.2615	2.2615	2.2615
C3	2.2709	1.5602		2.2709	1.5602	2.5506	3.2674	1.0832	1.0832	3.2674	2.5506
C4	2.2709	1.5602	2.2709		1.5602	3.2674	2.5506	2.5506	3.2674	1.0832	1.0832
C5	1.5602	1.6914	1.5602	1.5602		2.2615	2.2615	2.2615	2.2615	2.2615	2.2615
H6	1.0832	2.2615	2.5506	3.2674	2.2615		1.8363	3.6329	2.3482	3.6329	4.1845
H7	1.0832	2.2615	3.2674	2.5506	2.2615	1.8363		4.1845	3.6329	2.3482	3.6329
H8	3.2674	2.2615	1.0832	2.5506	2.2615	3.6329	4.1845		1.8363	3.6329	2.3482
H9	2.5506	2.2615	1.0832	3.2674	2.2615	2.3482	3.6329	1.8363		4.1845	3.6329
H10	2.5506	2.2615	3.2674	1.0832	2.2615	3.6329	2.3482	3.6329	4.1845		1.8363
H11	3.2674	2.2615	2.5506	1.0832	2.2615	4.1845	3.6329	2.3482	3.6329	1.8363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	93.399	C1	C2	C4	93.399
C1	C2	C5	57.177	C1	C5	C2	57.177
C1	C5	C3	93.399	C1	C5	C4	93.399
C2	C1	C5	65.646	C2	C1	H6	116.479
C2	C1	H7	116.479	C2	C3	C5	65.646
C2	C3	H8	116.479	C2	C3	H9	116.479
C2	C4	C5	65.646	C2	C4	H10	116.479
C2	C4	H11	116.479	C3	C2	C4	93.398
C3	C2	C5	57.177	C3	C5	C4	93.398
C4	C2	C5	57.177	C5	C1	H6	116.479
C5	C1	H7	116.479	C5	C3	H8	116.479
C5	C3	H9	116.479	C5	C4	H10	116.479
C5	C4	H11	116.479	H6	C1	H7	115.910
H8	C3	H9	115.910	H10	C4	H11	115.910

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C5H6 (Propellane)

using model chemistry: B2PLYP=FULL/3-21G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)