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	hartrees
Energy at 0K	-193.380120
Energy at 298.15K	-193.386652
HF Energy	-192.689352
Nuclear repulsion energy	163.670403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3167	3016	0.00
2	A₁'	1585	1510	0.00
3	A₁'	1187	1130	0.00
4	A₁'	939	894	0.00
5	A₁"	942	897	0.00
6	A₂'	3242	3087	0.00
7	A₂'	993	946	0.00
8	A₂"	1161	1105	21.97
9	A₂"	655	624	121.07
10	E'	3246	3091	12.70
10	E'	3246	3091	12.70
11	E'	3162	3011	21.18
11	E'	3162	3011	21.18
12	E'	1539	1466	1.63
12	E'	1539	1466	1.63
13	E'	1266	1206	1.20
13	E'	1266	1206	1.20
14	E'	1136	1081	1.09
14	E'	1136	1081	1.09
15	E'	551	525	0.23
15	E'	551	525	0.23
16	E"	1186	1130	0.00
16	E"	1186	1130	0.00
17	E"	1110	1057	0.00
17	E"	1110	1057	0.00
18	E"	771	734	0.00
18	E"	771	734	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.293	0.000
C2	0.000	0.000	0.791
C3	1.120	-0.646	0.000
C4	-1.120	-0.646	0.000
C5	0.000	0.000	-0.791
H6	0.917	1.881	0.000
H7	-0.917	1.881	0.000
H8	1.171	-1.735	0.000
H9	2.088	-0.146	0.000
H10	-2.088	-0.146	0.000
H11	-1.171	-1.735	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5157	2.2395	2.2395	1.5157	1.0895	1.0895	3.2461	2.5357	2.5357	3.2461
C2	1.5157		1.5157	1.5157	1.5820	2.2372	2.2372	2.2372	2.2372	2.2372	2.2372
C3	2.2395	1.5157		2.2395	1.5157	2.5357	3.2461	1.0895	1.0895	3.2461	2.5357
C4	2.2395	1.5157	2.2395		1.5157	3.2461	2.5357	2.5357	3.2461	1.0895	1.0895
C5	1.5157	1.5820	1.5157	1.5157		2.2372	2.2372	2.2372	2.2372	2.2372	2.2372
H6	1.0895	2.2372	2.5357	3.2461	2.2372		1.8341	3.6247	2.3411	3.6247	4.1752
H7	1.0895	2.2372	3.2461	2.5357	2.2372	1.8341		4.1752	3.6247	2.3411	3.6247
H8	3.2461	2.2372	1.0895	2.5357	2.2372	3.6247	4.1752		1.8341	3.6247	2.3411
H9	2.5357	2.2372	1.0895	3.2461	2.2372	2.3411	3.6247	1.8341		4.1752	3.6247
H10	2.5357	2.2372	3.2461	1.0895	2.2372	3.6247	2.3411	3.6247	4.1752		1.8341
H11	3.2461	2.2372	2.5357	1.0895	2.2372	4.1752	3.6247	2.3411	3.6247	1.8341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.251	C1	C2	C4	95.251
C1	C2	C5	58.544	C1	C5	C2	58.544
C1	C5	C3	95.251	C1	C5	C4	95.251
C2	C1	C5	62.912	C2	C1	H6	117.420
C2	C1	H7	117.420	C2	C3	C5	62.912
C2	C3	H8	117.420	C2	C3	H9	117.420
C2	C4	C5	62.912	C2	C4	H10	117.420
C2	C4	H11	117.420	C3	C2	C4	95.251
C3	C2	C5	58.544	C3	C5	C4	95.251
C4	C2	C5	58.544	C5	C1	H6	117.420
C5	C1	H7	117.420	C5	C3	H8	117.420
C5	C3	H9	117.420	C5	C4	H10	117.420
C5	C4	H11	117.420	H6	C1	H7	114.654
H8	C3	H9	114.654	H10	C4	H11	114.654

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: QCISD/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)