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	hartrees
Energy at 0K	-193.853404
Energy at 298.15K	-193.859861
HF Energy	-193.594656
Nuclear repulsion energy	163.456180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3155	3155	0.00
2	A₁'	1566	1566	0.00
3	A₁'	1152	1152	0.00
4	A₁'	916	916	0.00
5	A₁"	931	931	0.00
6	A₂'	3237	3237	0.00
7	A₂'	980	980	0.00
8	A₂"	1132	1132	31.09
9	A₂"	626	626	119.08
10	E'	3240	3240	15.67
10	E'	3240	3240	15.67
11	E'	3150	3150	26.56
11	E'	3150	3150	26.57
12	E'	1518	1518	2.76
12	E'	1518	1518	2.76
13	E'	1232	1232	1.20
13	E'	1232	1232	1.21
14	E'	1114	1114	1.36
14	E'	1114	1114	1.36
15	E'	542	542	0.14
15	E'	542	542	0.13
16	E"	1164	1164	0.00
16	E"	1164	1164	0.00
17	E"	1086	1086	0.00
17	E"	1086	1086	0.00
18	E"	731	731	0.00
18	E"	731	731	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.295	0.000
C2	0.000	0.000	0.795
C3	1.122	-0.648	0.000
C4	-1.122	-0.648	0.000
C5	0.000	0.000	-0.795
H6	0.914	1.879	0.000
H7	-0.914	1.879	0.000
H8	1.170	-1.731	0.000
H9	2.084	-0.148	0.000
H10	-2.084	-0.148	0.000
H11	-1.170	-1.731	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5199	2.2438	2.2438	1.5199	1.0845	1.0845	3.2449	2.5351	2.5351	3.2449
C2	1.5199		1.5199	1.5199	1.5898	2.2356	2.2356	2.2356	2.2356	2.2356	2.2356
C3	2.2438	1.5199		2.2438	1.5199	2.5351	3.2449	1.0845	1.0845	3.2449	2.5351
C4	2.2438	1.5199	2.2438		1.5199	3.2449	2.5351	2.5351	3.2449	1.0845	1.0845
C5	1.5199	1.5898	1.5199	1.5199		2.2356	2.2356	2.2356	2.2356	2.2356	2.2356
H6	1.0845	2.2356	2.5351	3.2449	2.2356		1.8285	3.6191	2.3400	3.6191	4.1685
H7	1.0845	2.2356	3.2449	2.5351	2.2356	1.8285		4.1685	3.6191	2.3400	3.6191
H8	3.2449	2.2356	1.0845	2.5351	2.2356	3.6191	4.1685		1.8285	3.6191	2.3400
H9	2.5351	2.2356	1.0845	3.2449	2.2356	2.3400	3.6191	1.8285		4.1685	3.6191
H10	2.5351	2.2356	3.2449	1.0845	2.2356	3.6191	2.3400	3.6191	4.1685		1.8285
H11	3.2449	2.2356	2.5351	1.0845	2.2356	4.1685	3.6191	2.3400	3.6191	1.8285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.148	C1	C2	C4	95.148
C1	C2	C5	58.467	C1	C5	C2	58.467
C1	C5	C3	95.148	C1	C5	C4	95.148
C2	C1	C5	63.065	C2	C1	H6	117.289
C2	C1	H7	117.289	C2	C3	C5	63.065
C2	C3	H8	117.289	C2	C3	H9	117.289
C2	C4	C5	63.065	C2	C4	H10	117.289
C2	C4	H11	117.289	C3	C2	C4	95.148
C3	C2	C5	58.467	C3	C5	C4	95.148
C4	C2	C5	58.467	C5	C1	H6	117.289
C5	C1	H7	117.289	C5	C3	H8	117.289
C5	C3	H9	117.289	C5	C4	H10	117.289
C5	C4	H11	117.289	H6	C1	H7	114.918
H8	C3	H9	114.918	H10	C4	H11	114.918

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)