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	hartrees
Energy at 0K	-193.473294
Energy at 298.15K	-193.479726
HF Energy	-192.703659
Nuclear repulsion energy	162.049918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3143	3015
2	A₁'	1529	1466
3	A₁'	1139	1092
4	A₁'	910	873
5	A₁"	916	878
6	A₂'	3231	3099
7	A₂'	947	908
8	A₂"	1129	1082
9	A₂"	638	612
10	E'	3235	3103
10	E'	3235	3102
11	E'	3139	3010
11	E'	3139	3010
12	E'	1482	1422
12	E'	1482	1421
13	E'	1214	1164
13	E'	1213	1164
14	E'	1100	1055
14	E'	1100	1055
15	E'	523	502
15	E'	522	501
16	E"	1146	1099
16	E"	1146	1099
17	E"	1074	1030
17	E"	1074	1030
18	E"	746	715
18	E"	746	715

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.302	0.000
C2	0.000	0.000	0.808
C3	1.128	-0.651	0.000
C4	-1.128	-0.651	0.000
C5	0.000	0.000	-0.808
H6	0.927	1.890	0.000
H7	-0.927	1.890	0.000
H8	1.173	-1.748	0.000
H9	2.100	-0.142	0.000
H10	-2.100	-0.142	0.000
H11	-1.173	-1.748	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5325	2.2551	2.2551	1.5325	1.0978	1.0978	3.2676	2.5485	2.5485	3.2676
C2	1.5325		1.5325	1.5325	1.6165	2.2547	2.2547	2.2547	2.2547	2.2547	2.2547
C3	2.2551	1.5325		2.2551	1.5325	2.5485	3.2676	1.0978	1.0978	3.2676	2.5485
C4	2.2551	1.5325	2.2551		1.5325	3.2676	2.5485	2.5485	3.2676	1.0978	1.0978
C5	1.5325	1.6165	1.5325	1.5325		2.2547	2.2547	2.2547	2.2547	2.2547	2.2547
H6	1.0978	2.2547	2.5485	3.2676	2.2547		1.8546	3.6458	2.3456	3.6458	4.2002
H7	1.0978	2.2547	3.2676	2.5485	2.2547	1.8546		4.2002	3.6458	2.3456	3.6458
H8	3.2676	2.2547	1.0978	2.5485	2.2547	3.6458	4.2002		1.8546	3.6458	2.3456
H9	2.5485	2.2547	1.0978	3.2676	2.2547	2.3456	3.6458	1.8546		4.2002	3.6458
H10	2.5485	2.2547	3.2676	1.0978	2.2547	3.6458	2.3456	3.6458	4.2002		1.8546
H11	3.2676	2.2547	2.5485	1.0978	2.2547	4.2002	3.6458	2.3456	3.6458	1.8546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.745	C1	C2	C4	94.745
C1	C2	C5	58.168	C1	C5	C2	58.168
C1	C5	C3	94.745	C1	C5	C4	94.745
C2	C1	C5	63.664	C2	C1	H6	117.050
C2	C1	H7	117.050	C2	C3	C5	63.664
C2	C3	H8	117.050	C2	C3	H9	117.050
C2	C4	C5	63.664	C2	C4	H10	117.050
C2	C4	H11	117.050	C3	C2	C4	94.745
C3	C2	C5	58.168	C3	C5	C4	94.745
C4	C2	C5	58.168	C5	C1	H6	117.050
C5	C1	H7	117.050	C5	C3	H8	117.050
C5	C3	H9	117.050	C5	C4	H10	117.050
C5	C4	H11	117.050	H6	C1	H7	115.274
H8	C3	H9	115.274	H10	C4	H11	115.274

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: QCISD(T)=FULL/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(T)=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)