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	hartrees
Energy at 0K	-193.491657
Energy at 298.15K	-193.498168
HF Energy	-192.733508
Nuclear repulsion energy	163.234383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3155	3010	0.00
2	A₁'	1568	1496	0.00
3	A₁'	1169	1115	0.00
4	A₁'	926	883	0.00
5	A₁"	937	894	0.00
6	A₂'	3237	3088	0.00
7	A₂'	979	934	0.00
8	A₂"	1150	1097	22.51
9	A₂"	636	607	125.28
10	E'	3241	3092	12.53
10	E'	3241	3092	12.53
11	E'	3150	3005	21.72
11	E'	3150	3005	21.72
12	E'	1521	1451	1.29
12	E'	1521	1451	1.29
13	E'	1247	1190	1.72
13	E'	1247	1190	1.72
14	E'	1124	1072	1.05
14	E'	1124	1072	1.05
15	E'	539	514	0.23
15	E'	539	514	0.23
16	E"	1173	1119	0.00
16	E"	1173	1119	0.00
17	E"	1100	1050	0.00
17	E"	1100	1050	0.00
18	E"	755	720	0.00
18	E"	755	720	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.297	0.000
C2	0.000	0.000	0.796
C3	1.123	-0.649	0.000
C4	-1.123	-0.649	0.000
C5	0.000	0.000	-0.796
H6	0.919	1.879	0.000
H7	-0.919	1.879	0.000
H8	1.168	-1.735	0.000
H9	2.087	-0.144	0.000
H10	-2.087	-0.144	0.000
H11	-1.168	-1.735	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5217	2.2465	2.2465	1.5217	1.0878	1.0878	3.2496	2.5360	2.5360	3.2496
C2	1.5217		1.5217	1.5217	1.5916	2.2381	2.2381	2.2382	2.2382	2.2382	2.2382
C3	2.2465	1.5217		2.2465	1.5217	2.5360	3.2496	1.0878	1.0878	3.2496	2.5360
C4	2.2465	1.5217	2.2465		1.5217	3.2496	2.5360	2.5360	3.2496	1.0878	1.0878
C5	1.5217	1.5916	1.5217	1.5217		2.2381	2.2381	2.2382	2.2382	2.2382	2.2382
H6	1.0878	2.2381	2.5360	3.2496	2.2381		1.8378	3.6233	2.3361	3.6233	4.1739
H7	1.0878	2.2381	3.2496	2.5360	2.2381	1.8378		4.1739	3.6233	2.3361	3.6233
H8	3.2496	2.2382	1.0878	2.5360	2.2382	3.6233	4.1739		1.8378	3.6233	2.3361
H9	2.5360	2.2382	1.0878	3.2496	2.2382	2.3361	3.6233	1.8378		4.1739	3.6233
H10	2.5360	2.2382	3.2496	1.0878	2.2382	3.6233	2.3361	3.6233	4.1739		1.8378
H11	3.2496	2.2382	2.5360	1.0878	2.2382	4.1739	3.6233	2.3361	3.6233	1.8378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.149	C1	C2	C4	95.149
C1	C2	C5	58.468	C1	C5	C2	58.468
C1	C5	C3	95.149	C1	C5	C4	95.149
C2	C1	C5	63.064	C2	C1	H6	117.144
C2	C1	H7	117.144	C2	C3	C5	63.064
C2	C3	H8	117.144	C2	C3	H9	117.144
C2	C4	C5	63.064	C2	C4	H10	117.144
C2	C4	H11	117.144	C3	C2	C4	95.149
C3	C2	C5	58.468	C3	C5	C4	95.149
C4	C2	C5	58.468	C5	C1	H6	117.144
C5	C1	H7	117.144	C5	C3	H8	117.144
C5	C3	H9	117.144	C5	C4	H10	117.144
C5	C4	H11	117.144	H6	C1	H7	115.278
H8	C3	H9	115.278	H10	C4	H11	115.278

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: QCISD/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)