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	hartrees
Energy at 0K	-192.078649
Energy at 298.15K	-192.084917
HF Energy	-191.568361
Nuclear repulsion energy	159.274707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3142	3020	0.00
2	A₁'	1570	1508	0.00
3	A₁'	1026	986	0.00
4	A₁'	936	899	0.00
5	A₁"	965	928	0.00
6	A₂'	3222	3096	0.00
7	A₂'	954	917	0.00
8	A₂"	1178	1132	52.08
9	A₂"	494	475	70.98
10	E'	3227	3102	7.64
10	E'	3227	3102	7.64
11	E'	3136	3014	13.32
11	E'	3136	3014	13.32
12	E'	1529	1469	4.18
12	E'	1529	1469	4.18
13	E'	1164	1119	0.00
13	E'	1164	1119	0.00
14	E'	1038	997	1.23
14	E'	1038	997	1.23
15	E'	543	522	0.12
15	E'	543	522	0.12
16	E"	1165	1120	0.00
16	E"	1165	1120	0.00
17	E"	1132	1088	0.00
17	E"	1132	1088	0.00
18	E"	657	631	0.00
18	E"	657	631	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.317	0.000
C2	0.000	0.000	0.854
C3	1.141	-0.659	0.000
C4	-1.141	-0.659	0.000
C5	0.000	0.000	-0.854
H6	0.921	1.897	0.000
H7	-0.921	1.897	0.000
H8	1.182	-1.746	0.000
H9	2.104	-0.150	0.000
H10	-2.104	-0.150	0.000
H11	-1.182	-1.746	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5697	2.2814	2.2814	1.5697	1.0887	1.0887	3.2837	2.5649	2.5649	3.2837
C2	1.5697		1.5697	1.5697	1.7079	2.2752	2.2752	2.2752	2.2752	2.2752	2.2752
C3	2.2814	1.5697		2.2814	1.5697	2.5649	3.2837	1.0887	1.0887	3.2837	2.5649
C4	2.2814	1.5697	2.2814		1.5697	3.2837	2.5649	2.5649	3.2837	1.0887	1.0887
C5	1.5697	1.7079	1.5697	1.5697		2.2752	2.2752	2.2752	2.2752	2.2752	2.2752
H6	1.0887	2.2752	2.5649	3.2837	2.2752		1.8429	3.6527	2.3641	3.6527	4.2070
H7	1.0887	2.2752	3.2837	2.5649	2.2752	1.8429		4.2070	3.6527	2.3641	3.6527
H8	3.2837	2.2752	1.0887	2.5649	2.2752	3.6527	4.2070		1.8429	3.6527	2.3641
H9	2.5649	2.2752	1.0887	3.2837	2.2752	2.3641	3.6527	1.8429		4.2070	3.6527
H10	2.5649	2.2752	3.2837	1.0887	2.2752	3.6527	2.3641	3.6527	4.2070		1.8429
H11	3.2837	2.2752	2.5649	1.0887	2.2752	4.2070	3.6527	2.3641	3.6527	1.8429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	93.216	C1	C2	C4	93.216
C1	C2	C5	57.044	C1	C5	C2	57.044
C1	C5	C3	93.216	C1	C5	C4	93.216
C2	C1	C5	65.913	C2	C1	H6	116.542
C2	C1	H7	116.542	C2	C3	C5	65.913
C2	C3	H8	116.542	C2	C3	H9	116.542
C2	C4	C5	65.913	C2	C4	H10	116.542
C2	C4	H11	116.542	C3	C2	C4	93.216
C3	C2	C5	57.044	C3	C5	C4	93.216
C4	C2	C5	57.044	C5	C1	H6	116.542
C5	C1	H7	116.542	C5	C3	H8	116.542
C5	C3	H9	116.542	C5	C4	H10	116.542
C5	C4	H11	116.542	H6	C1	H7	115.643
H8	C3	H9	115.643	H10	C4	H11	115.643

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)