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	hartrees
Energy at 0K	-193.434460
Energy at 298.15K	-193.440975
HF Energy	-192.705642
Nuclear repulsion energy	162.750650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3193	3002	0.00
2	A₁'	1553	1460	0.00
3	A₁'	1182	1111	0.00
4	A₁'	937	881	0.00
5	A₁"	929	874	0.00
6	A₂'	3281	3085	0.00
7	A₂'	962	905	0.00
8	A₂"	1148	1080	18.06
9	A₂"	651	612	121.34
10	E'	3284	3088	8.67
10	E'	3284	3088	8.67
11	E'	3188	2998	17.68
11	E'	3188	2998	17.68
12	E'	1505	1415	1.66
12	E'	1505	1415	1.66
13	E'	1248	1174	1.50
13	E'	1248	1174	1.50
14	E'	1120	1053	0.62
14	E'	1120	1053	0.62
15	E'	531	500	0.19
15	E'	531	500	0.19
16	E"	1175	1104	0.00
16	E"	1175	1104	0.00
17	E"	1096	1030	0.00
17	E"	1096	1030	0.00
18	E"	772	726	0.00
18	E"	772	726	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.301	0.000
C2	0.000	0.000	0.796
C3	1.127	-0.651	0.000
C4	-1.127	-0.651	0.000
C5	0.000	0.000	-0.796
H6	0.924	1.887	0.000
H7	-0.924	1.887	0.000
H8	1.172	-1.744	0.000
H9	2.096	-0.143	0.000
H10	-2.096	-0.143	0.000
H11	-1.172	-1.744	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5253	2.2538	2.2538	1.5253	1.0939	1.0939	3.2626	2.5454	2.5454	3.2626
C2	1.5253		1.5253	1.5253	1.5916	2.2465	2.2465	2.2465	2.2465	2.2465	2.2465
C3	2.2538	1.5253		2.2538	1.5253	2.5454	3.2626	1.0939	1.0939	3.2626	2.5454
C4	2.2538	1.5253	2.2538		1.5253	3.2626	2.5454	2.5454	3.2626	1.0939	1.0939
C5	1.5253	1.5916	1.5253	1.5253		2.2465	2.2465	2.2465	2.2465	2.2465	2.2465
H6	1.0939	2.2465	2.5454	3.2626	2.2465		1.8482	3.6387	2.3437	3.6387	4.1919
H7	1.0939	2.2465	3.2626	2.5454	2.2465	1.8482		4.1919	3.6387	2.3437	3.6387
H8	3.2626	2.2465	1.0939	2.5454	2.2465	3.6387	4.1919		1.8482	3.6387	2.3437
H9	2.5454	2.2465	1.0939	3.2626	2.2465	2.3437	3.6387	1.8482		4.1919	3.6387
H10	2.5454	2.2465	3.2626	1.0939	2.2465	3.6387	2.3437	3.6387	4.1919		1.8482
H11	3.2626	2.2465	2.5454	1.0939	2.2465	4.1919	3.6387	2.3437	3.6387	1.8482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.262	C1	C2	C4	95.262
C1	C2	C5	58.552	C1	C5	C2	58.552
C1	C5	C3	95.262	C1	C5	C4	95.262
C2	C1	C5	62.895	C2	C1	H6	117.164
C2	C1	H7	117.164	C2	C3	C5	62.895
C2	C3	H8	117.164	C2	C3	H9	117.164
C2	C4	C5	62.895	C2	C4	H10	117.164
C2	C4	H11	117.164	C3	C2	C4	95.262
C3	C2	C5	58.552	C3	C5	C4	95.262
C4	C2	C5	58.552	C5	C1	H6	117.164
C5	C1	H7	117.164	C5	C3	H8	117.164
C5	C3	H9	117.164	C5	C4	H10	117.164
C5	C4	H11	117.164	H6	C1	H7	115.293
H8	C3	H9	115.293	H10	C4	H11	115.293

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP3=FULL/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: MP3=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)