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	hartrees
Energy at 0K	-193.651256
Energy at 298.15K	-193.657696
HF Energy	-192.754024
Nuclear repulsion energy	163.368799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3136	2975
2	A₁'	1540	1461
3	A₁'	1139	1081
4	A₁'	917	870
5	A₁"	925	878
6	A₂'	3221	3055
7	A₂'	958	909
8	A₂"	1127	1069
9	A₂"	625	593
10	E'	3223	3058
10	E'	3223	3058
11	E'	3132	2971
11	E'	3132	2971
12	E'	1495	1418
12	E'	1495	1418
13	E'	1218	1155
13	E'	1217	1155
14	E'	1104	1048
14	E'	1104	1048
15	E'	523	497
15	E'	522	496
16	E"	1154	1095
16	E"	1154	1095
17	E"	1078	1023
17	E"	1078	1023
18	E"	739	701
18	E"	739	701

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.296	0.000
C2	0.000	0.000	0.798
C3	1.122	-0.648	0.000
C4	-1.122	-0.648	0.000
C5	0.000	0.000	-0.798
H6	0.918	1.873	0.000
H7	-0.918	1.873	0.000
H8	1.163	-1.731	0.000
H9	2.081	-0.142	0.000
H10	-2.081	-0.142	0.000
H11	-1.163	-1.731	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5217	2.2444	2.2444	1.5217	1.0840	1.0840	3.2428	2.5293	2.5293	3.2428
C2	1.5217		1.5217	1.5217	1.5953	2.2331	2.2331	2.2331	2.2331	2.2331	2.2331
C3	2.2444	1.5217		2.2444	1.5217	2.5293	3.2428	1.0840	1.0840	3.2428	2.5293
C4	2.2444	1.5217	2.2444		1.5217	3.2428	2.5293	2.5293	3.2428	1.0840	1.0840
C5	1.5217	1.5953	1.5217	1.5217		2.2331	2.2331	2.2331	2.2331	2.2331	2.2331
H6	1.0840	2.2331	2.5293	3.2428	2.2331		1.8350	3.6126	2.3268	3.6126	4.1618
H7	1.0840	2.2331	3.2428	2.5293	2.2331	1.8350		4.1618	3.6126	2.3268	3.6126
H8	3.2428	2.2331	1.0840	2.5293	2.2331	3.6126	4.1618		1.8350	3.6126	2.3268
H9	2.5293	2.2331	1.0840	3.2428	2.2331	2.3268	3.6126	1.8350		4.1618	3.6126
H10	2.5293	2.2331	3.2428	1.0840	2.2331	3.6126	2.3268	3.6126	4.1618		1.8350
H11	3.2428	2.2331	2.5293	1.0840	2.2331	4.1618	3.6126	2.3268	3.6126	1.8350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.037	C1	C2	C4	95.037
C1	C2	C5	58.385	C1	C5	C2	58.385
C1	C5	C3	95.037	C1	C5	C4	95.037
C2	C1	C5	63.231	C2	C1	H6	116.969
C2	C1	H7	116.969	C2	C3	C5	63.231
C2	C3	H8	116.969	C2	C3	H9	116.969
C2	C4	C5	63.231	C2	C4	H10	116.969
C2	C4	H11	116.969	C3	C2	C4	95.037
C3	C2	C5	58.385	C3	C5	C4	95.037
C4	C2	C5	58.385	C5	C1	H6	116.969
C5	C1	H7	116.969	C5	C3	H8	116.969
C5	C3	H9	116.969	C5	C4	H10	116.969
C5	C4	H11	116.969	H6	C1	H7	115.645
H8	C3	H9	115.645	H10	C4	H11	115.645

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: QCISD(T)/cc-pVTZ

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)/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)