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	hartrees
Energy at 0K	-193.370678
Energy at 298.15K	-193.377247
HF Energy	-192.689899
Nuclear repulsion energy	163.872856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3201	3004	0.00
2	A₁'	1597	1499	0.00
3	A₁'	1204	1130	0.00
4	A₁'	949	891	0.00
5	A₁"	947	889	0.00
6	A₂'	3278	3077	0.00
7	A₂'	999	938	0.00
8	A₂"	1170	1098	22.83
9	A₂"	669	628	119.26
10	E'	3281	3080	10.41
10	E'	3281	3080	10.41
11	E'	3196	3000	17.96
11	E'	3196	3000	17.96
12	E'	1550	1454	2.09
12	E'	1550	1454	2.09
13	E'	1278	1200	1.07
13	E'	1278	1200	1.07
14	E'	1143	1073	1.01
14	E'	1143	1073	1.01
15	E'	553	519	0.23
15	E'	553	519	0.23
16	E"	1199	1126	0.00
16	E"	1199	1126	0.00
17	E"	1118	1049	0.00
17	E"	1118	1049	0.00
18	E"	786	738	0.00
18	E"	786	738	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.294	0.000
C2	0.000	0.000	0.787
C3	1.120	-0.647	0.000
C4	-1.120	-0.647	0.000
C5	0.000	0.000	-0.787
H6	0.915	1.880	0.000
H7	-0.915	1.880	0.000
H8	1.170	-1.733	0.000
H9	2.086	-0.147	0.000
H10	-2.086	-0.147	0.000
H11	-1.170	-1.733	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5141	2.2407	2.2407	1.5141	1.0870	1.0870	3.2447	2.5349	2.5349	3.2447
C2	1.5141		1.5141	1.5141	1.5735	2.2339	2.2339	2.2339	2.2339	2.2339	2.2339
C3	2.2407	1.5141		2.2407	1.5141	2.5349	3.2447	1.0870	1.0870	3.2447	2.5349
C4	2.2407	1.5141	2.2407		1.5141	3.2447	2.5349	2.5349	3.2447	1.0870	1.0870
C5	1.5141	1.5735	1.5141	1.5141		2.2339	2.2339	2.2339	2.2339	2.2339	2.2339
H6	1.0870	2.2339	2.5349	3.2447	2.2339		1.8309	3.6214	2.3404	3.6214	4.1713
H7	1.0870	2.2339	3.2447	2.5349	2.2339	1.8309		4.1713	3.6214	2.3404	3.6214
H8	3.2447	2.2339	1.0870	2.5349	2.2339	3.6214	4.1713		1.8309	3.6214	2.3404
H9	2.5349	2.2339	1.0870	3.2447	2.2339	2.3404	3.6214	1.8309		4.1713	3.6214
H10	2.5349	2.2339	3.2447	1.0870	2.2339	3.6214	2.3404	3.6214	4.1713		1.8309
H11	3.2447	2.2339	2.5349	1.0870	2.2339	4.1713	3.6214	2.3404	3.6214	1.8309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.453	C1	C2	C4	95.453
C1	C2	C5	58.694	C1	C5	C2	58.694
C1	C5	C3	95.453	C1	C5	C4	95.453
C2	C1	C5	62.611	C2	C1	H6	117.430
C2	C1	H7	117.430	C2	C3	C5	62.611
C2	C3	H8	117.430	C2	C3	H9	117.430
C2	C4	C5	62.611	C2	C4	H10	117.430
C2	C4	H11	117.430	C3	C2	C4	95.452
C3	C2	C5	58.694	C3	C5	C4	95.452
C4	C2	C5	58.694	C5	C1	H6	117.430
C5	C1	H7	117.430	C5	C3	H8	117.430
C5	C3	H9	117.430	C5	C4	H10	117.430
C5	C4	H11	117.430	H6	C1	H7	114.747
H8	C3	H9	114.747	H10	C4	H11	114.747

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)