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	hartrees
Energy at 0K	-193.430660
Energy at 298.15K	-193.437137
HF Energy	-192.704783
Nuclear repulsion energy	162.456107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3161	3032	0.00
2	A₁'	1543	1481	0.00
3	A₁'	1164	1117	0.00
4	A₁'	926	888	0.00
5	A₁"	925	887	0.00
6	A₂'	3246	3115	0.00
7	A₂'	957	919	0.00
8	A₂"	1140	1093	17.98
9	A₂"	639	613	121.45
10	E'	3251	3119	10.07
10	E'	3251	3119	10.07
11	E'	3155	3027	20.23
11	E'	3155	3027	20.23
12	E'	1496	1435	1.24
12	E'	1496	1435	1.24
13	E'	1236	1186	1.75
13	E'	1236	1186	1.75
14	E'	1113	1067	0.73
14	E'	1113	1067	0.73
15	E'	530	508	0.19
15	E'	530	508	0.19
16	E"	1161	1114	0.00
16	E"	1161	1114	0.00
17	E"	1088	1043	0.00
17	E"	1088	1043	0.00
18	E"	755	725	0.00
18	E"	755	725	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.301	0.000
C2	0.000	0.000	0.801
C3	1.127	-0.650	0.000
C4	-1.127	-0.650	0.000
C5	0.000	0.000	-0.801
H6	0.926	1.889	0.000
H7	-0.926	1.889	0.000
H8	1.172	-1.746	0.000
H9	2.099	-0.142	0.000
H10	-2.099	-0.142	0.000
H11	-1.172	-1.746	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5279	2.2531	2.2531	1.5279	1.0968	1.0968	3.2649	2.5468	2.5468	3.2649
C2	1.5279		1.5279	1.5279	1.6029	2.2509	2.2509	2.2509	2.2509	2.2509	2.2509
C3	2.2531	1.5279		2.2531	1.5279	2.5468	3.2649	1.0968	1.0968	3.2649	2.5468
C4	2.2531	1.5279	2.2531		1.5279	3.2649	2.5468	2.5468	3.2649	1.0968	1.0968
C5	1.5279	1.6029	1.5279	1.5279		2.2509	2.2509	2.2509	2.2509	2.2509	2.2509
H6	1.0968	2.2509	2.5468	3.2649	2.2509		1.8521	3.6431	2.3450	3.6431	4.1971
H7	1.0968	2.2509	3.2649	2.5468	2.2509	1.8521		4.1971	3.6431	2.3450	3.6431
H8	3.2649	2.2509	1.0968	2.5468	2.2509	3.6431	4.1971		1.8521	3.6431	2.3450
H9	2.5468	2.2509	1.0968	3.2649	2.2509	2.3450	3.6431	1.8521		4.1971	3.6431
H10	2.5468	2.2509	3.2649	1.0968	2.2509	3.6431	2.3450	3.6431	4.1971		1.8521
H11	3.2649	2.2509	2.5468	1.0968	2.2509	4.1971	3.6431	2.3450	3.6431	1.8521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.007	C1	C2	C4	95.007
C1	C2	C5	58.362	C1	C5	C2	58.362
C1	C5	C3	95.007	C1	C5	C4	95.007
C2	C1	C5	63.275	C2	C1	H6	117.142
C2	C1	H7	117.142	C2	C3	C5	63.275
C2	C3	H8	117.142	C2	C3	H9	117.142
C2	C4	C5	63.275	C2	C4	H10	117.142
C2	C4	H11	117.142	C3	C2	C4	95.007
C3	C2	C5	58.362	C3	C5	C4	95.007
C4	C2	C5	58.362	C5	C1	H6	117.142
C5	C1	H7	117.142	C5	C3	H8	117.142
C5	C3	H9	117.142	C5	C4	H10	117.142
C5	C4	H11	117.142	H6	C1	H7	115.200
H8	C3	H9	115.200	H10	C4	H11	115.200

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)