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	hartrees
Energy at 0K	-193.461772
Energy at 298.15K	-193.468197
HF Energy	-192.703228
Nuclear repulsion energy	161.905163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3138	2991
2	A₁'	1527	1456
3	A₁'	1136	1082
4	A₁'	908	866
5	A₁"	915	872
6	A₂'	3226	3075
7	A₂'	946	902
8	A₂"	1127	1074
9	A₂"	636	606
10	E'	3230	3078
10	E'	3229	3078
11	E'	3134	2987
11	E'	3133	2987
12	E'	1480	1411
12	E'	1480	1411
13	E'	1211	1154
13	E'	1211	1154
14	E'	1099	1047
14	E'	1098	1047
15	E'	522	498
15	E'	521	497
16	E"	1144	1091
16	E"	1144	1091
17	E"	1073	1023
17	E"	1073	1023
18	E"	744	709
18	E"	744	709

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.303	0.000
C2	0.000	0.000	0.810
C3	1.128	-0.651	0.000
C4	-1.128	-0.651	0.000
C5	0.000	0.000	-0.810
H6	0.928	1.891	0.000
H7	-0.928	1.891	0.000
H8	1.174	-1.749	0.000
H9	2.102	-0.142	0.000
H10	-2.102	-0.142	0.000
H11	-1.174	-1.749	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5340	2.2565	2.2565	1.5340	1.0988	1.0988	3.2699	2.5503	2.5503	3.2699
C2	1.5340		1.5340	1.5340	1.6196	2.2567	2.2567	2.2567	2.2567	2.2567	2.2567
C3	2.2565	1.5340		2.2565	1.5340	2.5503	3.2699	1.0988	1.0988	3.2699	2.5503
C4	2.2565	1.5340	2.2565		1.5340	3.2699	2.5503	2.5503	3.2699	1.0988	1.0988
C5	1.5340	1.6196	1.5340	1.5340		2.2567	2.2567	2.2567	2.2567	2.2567	2.2567
H6	1.0988	2.2567	2.5503	3.2699	2.2567		1.8561	3.6485	2.3473	3.6485	4.2033
H7	1.0988	2.2567	3.2699	2.5503	2.2567	1.8561		4.2033	3.6485	2.3473	3.6485
H8	3.2699	2.2567	1.0988	2.5503	2.2567	3.6485	4.2033		1.8561	3.6485	2.3473
H9	2.5503	2.2567	1.0988	3.2699	2.2567	2.3473	3.6485	1.8561		4.2033	3.6485
H10	2.5503	2.2567	3.2699	1.0988	2.2567	3.6485	2.3473	3.6485	4.2033		1.8561
H11	3.2699	2.2567	2.5503	1.0988	2.2567	4.2033	3.6485	2.3473	3.6485	1.8561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.701	C1	C2	C4	94.701
C1	C2	C5	58.135	C1	C5	C2	58.135
C1	C5	C3	94.701	C1	C5	C4	94.701
C2	C1	C5	63.730	C2	C1	H6	117.044
C2	C1	H7	117.044	C2	C3	C5	63.730
C2	C3	H8	117.044	C2	C3	H9	117.044
C2	C4	C5	63.730	C2	C4	H10	117.044
C2	C4	H11	117.044	C3	C2	C4	94.701
C3	C2	C5	58.135	C3	C5	C4	94.701
C4	C2	C5	58.135	C5	C1	H6	117.044
C5	C1	H7	117.044	C5	C3	H8	117.044
C5	C3	H9	117.044	C5	C4	H10	117.044
C5	C4	H11	117.044	H6	C1	H7	115.264
H8	C3	H9	115.264	H10	C4	H11	115.264

All results from a given calculation for C₅H₆ (Propellane)

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

States and conformations

All results from a given calculation for C₅H₆ (Propellane)