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	hartrees
Energy at 0K	-193.485049
Energy at 298.15K	-193.491588
HF Energy	-192.733896
Nuclear repulsion energy	163.423126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3164	3022	0.00
2	A₁'	1572	1502	0.00
3	A₁'	1181	1128	0.00
4	A₁'	932	891	0.00
5	A₁"	940	897	0.00
6	A₂'	3248	3102	0.00
7	A₂'	982	938	0.00
8	A₂"	1155	1103	22.68
9	A₂"	646	617	123.72
10	E'	3252	3106	11.43
10	E'	3252	3106	11.43
11	E'	3159	3017	19.69
11	E'	3159	3017	19.69
12	E'	1525	1457	1.53
12	E'	1525	1457	1.53
13	E'	1257	1200	1.72
13	E'	1257	1200	1.72
14	E'	1129	1078	0.93
14	E'	1129	1078	0.93
15	E'	541	516	0.21
15	E'	541	516	0.21
16	E"	1180	1127	0.00
16	E"	1180	1127	0.00
17	E"	1106	1056	0.00
17	E"	1106	1056	0.00
18	E"	768	734	0.00
18	E"	768	734	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.297	0.000
C2	0.000	0.000	0.792
C3	1.123	-0.648	0.000
C4	-1.123	-0.648	0.000
C5	0.000	0.000	-0.792
H6	0.919	1.879	0.000
H7	-0.919	1.879	0.000
H8	1.168	-1.735	0.000
H9	2.086	-0.144	0.000
H10	-2.086	-0.144	0.000
H11	-1.168	-1.735	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5196	2.2460	2.2460	1.5196	1.0873	1.0873	3.2486	2.5352	2.5352	3.2486
C2	1.5196		1.5196	1.5196	1.5847	2.2362	2.2362	2.2362	2.2362	2.2362	2.2362
C3	2.2460	1.5196		2.2460	1.5196	2.5352	3.2486	1.0873	1.0873	3.2486	2.5352
C4	2.2460	1.5196	2.2460		1.5196	3.2486	2.5352	2.5352	3.2486	1.0873	1.0873
C5	1.5196	1.5847	1.5196	1.5196		2.2362	2.2362	2.2362	2.2362	2.2362	2.2362
H6	1.0873	2.2362	2.5352	3.2486	2.2362		1.8371	3.6219	2.3352	3.6219	4.1723
H7	1.0873	2.2362	3.2486	2.5352	2.2362	1.8371		4.1723	3.6219	2.3352	3.6219
H8	3.2486	2.2362	1.0873	2.5352	2.2362	3.6219	4.1723		1.8371	3.6219	2.3352
H9	2.5352	2.2362	1.0873	3.2486	2.2362	2.3352	3.6219	1.8371		4.1723	3.6219
H10	2.5352	2.2362	3.2486	1.0873	2.2362	3.6219	2.3352	3.6219	4.1723		1.8371
H11	3.2486	2.2362	2.5352	1.0873	2.2362	4.1723	3.6219	2.3352	3.6219	1.8371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.290	C1	C2	C4	95.290
C1	C2	C5	58.573	C1	C5	C2	58.573
C1	C5	C3	95.290	C1	C5	C4	95.290
C2	C1	C5	62.854	C2	C1	H6	117.169
C2	C1	H7	117.169	C2	C3	C5	62.854
C2	C3	H8	117.169	C2	C3	H9	117.169
C2	C4	C5	62.854	C2	C4	H10	117.169
C2	C4	H11	117.169	C3	C2	C4	95.290
C3	C2	C5	58.573	C3	C5	C4	95.290
C4	C2	C5	58.573	C5	C1	H6	117.169
C5	C1	H7	117.169	C5	C3	H8	117.169
C5	C3	H9	117.169	C5	C4	H10	117.169
C5	C4	H11	117.169	H6	C1	H7	115.296
H8	C3	H9	115.296	H10	C4	H11	115.296

All results from a given calculation for C₅H₆ (Propellane)

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

States and conformations

All results from a given calculation for C₅H₆ (Propellane)