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	hartrees
Energy at 0K	-193.650619
Energy at 298.15K	-193.657064
HF Energy	-192.754088
Nuclear repulsion energy	163.396212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3138	3058
2	A₁'	1541	1502
3	A₁'	1141	1112
4	A₁'	918	895
5	A₁"	925	902
6	A₂'	3222	3141
7	A₂'	959	934
8	A₂"	1128	1099
9	A₂"	627	611
10	E'	3224	3143
10	E'	3224	3143
11	E'	3133	3054
11	E'	3133	3054
12	E'	1496	1458
12	E'	1495	1458
13	E'	1219	1188
13	E'	1218	1188
14	E'	1105	1077
14	E'	1105	1077
15	E'	524	511
15	E'	523	509
16	E"	1155	1126
16	E"	1155	1126
17	E"	1079	1052
17	E"	1079	1052
18	E"	740	721
18	E"	740	721

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.296	0.000
C2	0.000	0.000	0.797
C3	1.122	-0.648	0.000
C4	-1.122	-0.648	0.000
C5	0.000	0.000	-0.797
H6	0.917	1.873	0.000
H7	-0.917	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		1.5214	2.2443	2.2443	1.5214	1.0839	1.0839	3.2426	2.5291	2.5291	3.2426
C2	1.5214		1.5214	1.5214	1.5945	2.2328	2.2328	2.2328	2.2328	2.2328	2.2328
C3	2.2443	1.5214		2.2443	1.5214	2.5291	3.2426	1.0839	1.0839	3.2426	2.5291
C4	2.2443	1.5214	2.2443		1.5214	3.2426	2.5291	2.5291	3.2426	1.0839	1.0839
C5	1.5214	1.5945	1.5214	1.5214		2.2328	2.2328	2.2328	2.2328	2.2328	2.2328
H6	1.0839	2.2328	2.5291	3.2426	2.2328		1.8349	3.6124	2.3266	3.6124	4.1615
H7	1.0839	2.2328	3.2426	2.5291	2.2328	1.8349		4.1615	3.6124	2.3266	3.6124
H8	3.2426	2.2328	1.0839	2.5291	2.2328	3.6124	4.1615		1.8349	3.6124	2.3266
H9	2.5291	2.2328	1.0839	3.2426	2.2328	2.3266	3.6124	1.8349		4.1615	3.6124
H10	2.5291	2.2328	3.2426	1.0839	2.2328	3.6124	2.3266	3.6124	4.1615		1.8349
H11	3.2426	2.2328	2.5291	1.0839	2.2328	4.1615	3.6124	2.3266	3.6124	1.8349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.053	C1	C2	C4	95.053
C1	C2	C5	58.397	C1	C5	C2	58.397
C1	C5	C3	95.053	C1	C5	C4	95.053
C2	C1	C5	63.206	C2	C1	H6	116.973
C2	C1	H7	116.973	C2	C3	C5	63.206
C2	C3	H8	116.973	C2	C3	H9	116.973
C2	C4	C5	63.206	C2	C4	H10	116.973
C2	C4	H11	116.973	C3	C2	C4	95.053
C3	C2	C5	58.397	C3	C5	C4	95.053
C4	C2	C5	58.397	C5	C1	H6	116.973
C5	C1	H7	116.973	C5	C3	H8	116.973
C5	C3	H9	116.973	C5	C4	H10	116.973
C5	C4	H11	116.973	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: CCSD(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: CCSD(T)/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)