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	hartrees
Energy at 0K	-193.425078
Energy at 298.15K	-193.431583
HF Energy	-192.705231
Nuclear repulsion energy	162.637084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3169	3031	0.00
2	A₁'	1548	1481	0.00
3	A₁'	1177	1126	0.00
4	A₁'	932	892	0.00
5	A₁"	927	886	0.00
6	A₂'	3256	3115	0.00
7	A₂'	960	918	0.00
8	A₂"	1144	1095	17.91
9	A₂"	650	622	119.96
10	E'	3260	3119	9.18
10	E'	3260	3119	9.18
11	E'	3164	3027	18.26
11	E'	3164	3027	18.26
12	E'	1500	1435	1.48
12	E'	1500	1435	1.48
13	E'	1246	1192	1.74
13	E'	1246	1192	1.74
14	E'	1117	1069	0.62
14	E'	1117	1069	0.62
15	E'	532	508	0.18
15	E'	532	508	0.18
16	E"	1168	1118	0.00
16	E"	1168	1118	0.00
17	E"	1093	1046	0.00
17	E"	1093	1046	0.00
18	E"	769	736	0.00
18	E"	769	736	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.301	0.000
C2	0.000	0.000	0.798
C3	1.126	-0.650	0.000
C4	-1.126	-0.650	0.000
C5	0.000	0.000	-0.798
H6	0.926	1.888	0.000
H7	-0.926	1.888	0.000
H8	1.172	-1.746	0.000
H9	2.098	-0.142	0.000
H10	-2.098	-0.142	0.000
H11	-1.172	-1.746	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5259	2.2527	2.2527	1.5259	1.0964	1.0964	3.2640	2.5462	2.5462	3.2640
C2	1.5259		1.5259	1.5259	1.5959	2.2491	2.2491	2.2491	2.2491	2.2491	2.2491
C3	2.2527	1.5259		2.2527	1.5259	2.5462	3.2640	1.0964	1.0964	3.2640	2.5462
C4	2.2527	1.5259	2.2527		1.5259	3.2640	2.5462	2.5462	3.2640	1.0964	1.0964
C5	1.5259	1.5959	1.5259	1.5259		2.2491	2.2491	2.2491	2.2491	2.2491	2.2491
H6	1.0964	2.2491	2.5462	3.2640	2.2491		1.8516	3.6421	2.3443	3.6421	4.1958
H7	1.0964	2.2491	3.2640	2.5462	2.2491	1.8516		4.1958	3.6421	2.3443	3.6421
H8	3.2640	2.2491	1.0964	2.5462	2.2491	3.6421	4.1958		1.8516	3.6421	2.3443
H9	2.5462	2.2491	1.0964	3.2640	2.2491	2.3443	3.6421	1.8516		4.1958	3.6421
H10	2.5462	2.2491	3.2640	1.0964	2.2491	3.6421	2.3443	3.6421	4.1958		1.8516
H11	3.2640	2.2491	2.5462	1.0964	2.2491	4.1958	3.6421	2.3443	3.6421	1.8516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.150	C1	C2	C4	95.150
C1	C2	C5	58.469	C1	C5	C2	58.469
C1	C5	C3	95.150	C1	C5	C4	95.150
C2	C1	C5	63.062	C2	C1	H6	117.171
C2	C1	H7	117.171	C2	C3	C5	63.062
C2	C3	H8	117.171	C2	C3	H9	117.171
C2	C4	C5	63.062	C2	C4	H10	117.171
C2	C4	H11	117.171	C3	C2	C4	95.150
C3	C2	C5	58.469	C3	C5	C4	95.150
C4	C2	C5	58.469	C5	C1	H6	117.171
C5	C1	H7	117.171	C5	C3	H8	117.171
C5	C3	H9	117.171	C5	C4	H10	117.171
C5	C4	H11	117.171	H6	C1	H7	115.211
H8	C3	H9	115.211	H10	C4	H11	115.211

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: CCD/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: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)