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	hartrees
Energy at 0K	-193.451910
Energy at 298.15K	-193.458387
HF Energy	-192.712524
Nuclear repulsion energy	162.388879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3155	3043	0.00
2	A₁'	1548	1493	0.00
3	A₁'	1165	1124	0.00
4	A₁'	922	889	0.00
5	A₁"	922	889	0.00
6	A₂'	3242	3127	0.00
7	A₂'	955	921	0.00
8	A₂"	1133	1093	19.35
9	A₂"	632	609	124.07
10	E'	3246	3130	11.32
10	E'	3246	3130	11.32
11	E'	3150	3038	21.12
11	E'	3150	3038	21.12
12	E'	1500	1447	1.69
12	E'	1500	1447	1.69
13	E'	1232	1188	1.74
13	E'	1232	1188	1.74
14	E'	1109	1070	0.55
14	E'	1109	1070	0.55
15	E'	530	511	0.19
15	E'	530	511	0.19
16	E"	1158	1117	0.00
16	E"	1158	1117	0.00
17	E"	1086	1047	0.00
17	E"	1086	1047	0.00
18	E"	752	726	0.00
18	E"	752	726	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.304	0.000
C2	0.000	0.000	0.799
C3	1.129	-0.652	0.000
C4	-1.129	-0.652	0.000
C5	0.000	0.000	-0.799
H6	0.925	1.889	0.000
H7	-0.925	1.889	0.000
H8	1.174	-1.746	0.000
H9	2.099	-0.144	0.000
H10	-2.099	-0.144	0.000
H11	-1.174	-1.746	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5293	2.2581	2.2581	1.5293	1.0947	1.0947	3.2674	2.5493	2.5493	3.2674
C2	1.5293		1.5293	1.5293	1.5988	2.2503	2.2503	2.2503	2.2503	2.2503	2.2503
C3	2.2581	1.5293		2.2581	1.5293	2.5493	3.2674	1.0947	1.0947	3.2674	2.5493
C4	2.2581	1.5293	2.2581		1.5293	3.2674	2.5493	2.5493	3.2674	1.0947	1.0947
C5	1.5293	1.5988	1.5293	1.5293		2.2503	2.2503	2.2503	2.2503	2.2503	2.2503
H6	1.0947	2.2503	2.5493	3.2674	2.2503		1.8499	3.6434	2.3474	3.6434	4.1973
H7	1.0947	2.2503	3.2674	2.5493	2.2503	1.8499		4.1973	3.6434	2.3474	3.6434
H8	3.2674	2.2503	1.0947	2.5493	2.2503	3.6434	4.1973		1.8499	3.6434	2.3474
H9	2.5493	2.2503	1.0947	3.2674	2.2503	2.3474	3.6434	1.8499		4.1973	3.6434
H10	2.5493	2.2503	3.2674	1.0947	2.2503	3.6434	2.3474	3.6434	4.1973		1.8499
H11	3.2674	2.2503	2.5493	1.0947	2.2503	4.1973	3.6434	2.3474	3.6434	1.8499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.171	C1	C2	C4	95.171
C1	C2	C5	58.484	C1	C5	C2	58.484
C1	C5	C3	95.171	C1	C5	C4	95.171
C2	C1	C5	63.031	C2	C1	H6	117.130
C2	C1	H7	117.130	C2	C3	C5	63.031
C2	C3	H8	117.130	C2	C3	H9	117.130
C2	C4	C5	63.031	C2	C4	H10	117.130
C2	C4	H11	117.130	C3	C2	C4	95.171
C3	C2	C5	58.484	C3	C5	C4	95.171
C4	C2	C5	58.484	C5	C1	H6	117.130
C5	C1	H7	117.130	C5	C3	H8	117.130
C5	C3	H9	117.130	C5	C4	H10	117.130
C5	C4	H11	117.130	H6	C1	H7	115.324
H8	C3	H9	115.324	H10	C4	H11	115.324

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: CCD/aug-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: CCD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)