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	hartrees
Energy at 0K	-192.621739
Energy at 298.15K
HF Energy	-192.456484
Nuclear repulsion energy	160.220748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3187	3187	0.00
2	A₁'	1575	1575	0.00
3	A₁'	1032	1032	0.00
4	A₁'	932	932	0.00
5	A₁"	959	959	0.00
6	A₂'	3272	3272	0.00
7	A₂'	958	958	0.00
8	A₂"	1171	1171	58.67
9	A₂"	504	504	71.68
10	E'	3277	3277	6.36
10	E'	3277	3277	6.36
11	E'	3181	3181	12.08
11	E'	3181	3181	12.08
12	E'	1532	1532	5.33
12	E'	1532	1532	5.33
13	E'	1172	1172	0.00
13	E'	1172	1172	0.00
14	E'	1054	1054	1.20
14	E'	1054	1054	1.20
15	E'	546	546	0.14
15	E'	546	546	0.14
16	E"	1168	1168	0.00
16	E"	1168	1168	0.00
17	E"	1129	1129	0.00
17	E"	1129	1129	0.00
18	E"	656	656	0.00
18	E"	656	656	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	2.5507	2.5507	3.2674
C2	1.5602		1.5602	1.5602	1.6913	2.2616	2.2616	2.2616	2.2616	2.2616	2.2616
C3	2.2709	1.5602		2.2709	1.5602	2.5507	3.2674	1.0832	1.0832	3.2674	2.5507
C4	2.2709	1.5602	2.2709		1.5602	3.2674	2.5507	2.5507	3.2674	1.0832	1.0832
C5	1.5602	1.6913	1.5602	1.5602		2.2616	2.2616	2.2616	2.2616	2.2616	2.2616
H6	1.0832	2.2616	2.5507	3.2674	2.2616		1.8361	3.6330	2.3484	3.6330	4.1846
H7	1.0832	2.2616	3.2674	2.5507	2.2616	1.8361		4.1846	3.6330	2.3484	3.6330
H8	3.2674	2.2616	1.0832	2.5507	2.2616	3.6330	4.1846		1.8361	3.6330	2.3484
H9	2.5507	2.2616	1.0832	3.2674	2.2616	2.3484	3.6330	1.8361		4.1846	3.6330
H10	2.5507	2.2616	3.2674	1.0832	2.2616	3.6330	2.3484	3.6330	4.1846		1.8361
H11	3.2674	2.2616	2.5507	1.0832	2.2616	4.1846	3.6330	2.3484	3.6330	1.8361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	93.399	C1	C2	C4	93.399
C1	C2	C5	57.178	C1	C5	C2	57.178
C1	C5	C3	93.399	C1	C5	C4	93.399
C2	C1	C5	65.645	C2	C1	H6	116.485
C2	C1	H7	116.485	C2	C3	C5	65.645
C2	C3	H8	116.485	C2	C3	H9	116.485
C2	C4	C5	65.645	C2	C4	H10	116.485
C2	C4	H11	116.485	C3	C2	C4	93.399
C3	C2	C5	57.178	C3	C5	C4	93.399
C4	C2	C5	57.178	C5	C1	H6	116.485
C5	C1	H7	116.485	C5	C3	H8	116.485
C5	C3	H9	116.485	C5	C4	H10	116.485
C5	C4	H11	116.485	H6	C1	H7	115.897
H8	C3	H9	115.897	H10	C4	H11	115.897

All results from a given calculation for C₅H₆ (Propellane)

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

States and conformations

All results from a given calculation for C₅H₆ (Propellane)