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	hartrees
Energy at 0K	-193.431034
Energy at 298.15K	-193.437603
HF Energy	-192.705650
Nuclear repulsion energy	163.968177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3233	3009	0.00
2	A₁'	1601	1490	0.00
3	A₁'	1201	1117	0.00
4	A₁'	945	880	0.00
5	A₁"	950	884	0.00
6	A₂'	3318	3088	0.00
7	A₂'	997	928	0.00
8	A₂"	1169	1088	21.01
9	A₂"	658	612	137.41
10	E'	3321	3090	11.00
10	E'	3321	3090	11.00
11	E'	3229	3005	19.83
11	E'	3229	3005	19.83
12	E'	1554	1446	1.25
12	E'	1554	1446	1.25
13	E'	1272	1184	0.85
13	E'	1272	1184	0.85
14	E'	1141	1062	0.53
14	E'	1141	1062	0.53
15	E'	548	510	0.27
15	E'	548	510	0.27
16	E"	1193	1110	0.00
16	E"	1193	1110	0.00
17	E"	1122	1044	0.00
17	E"	1122	1044	0.00
18	E"	776	722	0.00
18	E"	776	722	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.295	0.000
C2	0.000	0.000	0.786
C3	1.122	-0.648	0.000
C4	-1.122	-0.648	0.000
C5	0.000	0.000	-0.786
H6	0.913	1.875	0.000
H7	-0.913	1.875	0.000
H8	1.168	-1.728	0.000
H9	2.080	-0.147	0.000
H10	-2.080	-0.147	0.000
H11	-1.168	-1.728	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5150	2.2431	2.2431	1.5150	1.0814	1.0814	3.2406	2.5314	2.5314	3.2406
C2	1.5150		1.5150	1.5150	1.5724	2.2287	2.2287	2.2287	2.2287	2.2287	2.2287
C3	2.2431	1.5150		2.2431	1.5150	2.5314	3.2406	1.0814	1.0814	3.2406	2.5314
C4	2.2431	1.5150	2.2431		1.5150	3.2406	2.5314	2.5314	3.2406	1.0814	1.0814
C5	1.5150	1.5724	1.5150	1.5150		2.2287	2.2287	2.2287	2.2287	2.2287	2.2287
H6	1.0814	2.2287	2.5314	3.2406	2.2287		1.8251	3.6121	2.3354	3.6121	4.1605
H7	1.0814	2.2287	3.2406	2.5314	2.2287	1.8251		4.1605	3.6121	2.3354	3.6121
H8	3.2406	2.2287	1.0814	2.5314	2.2287	3.6121	4.1605		1.8251	3.6121	2.3354
H9	2.5314	2.2287	1.0814	3.2406	2.2287	2.3354	3.6121	1.8251		4.1605	3.6121
H10	2.5314	2.2287	3.2406	1.0814	2.2287	3.6121	2.3354	3.6121	4.1605		1.8251
H11	3.2406	2.2287	2.5314	1.0814	2.2287	4.1605	3.6121	2.3354	3.6121	1.8251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.511	C1	C2	C4	95.511
C1	C2	C5	58.738	C1	C5	C2	58.738
C1	C5	C3	95.511	C1	C5	C4	95.511
C2	C1	C5	62.523	C2	C1	H6	117.297
C2	C1	H7	117.297	C2	C3	C5	62.523
C2	C3	H8	117.297	C2	C3	H9	117.297
C2	C4	C5	62.523	C2	C4	H10	117.297
C2	C4	H11	117.297	C3	C2	C4	95.511
C3	C2	C5	58.738	C3	C5	C4	95.511
C4	C2	C5	58.738	C5	C1	H6	117.297
C5	C1	H7	117.297	C5	C3	H8	117.297
C5	C3	H9	117.297	C5	C4	H10	117.297
C5	C4	H11	117.297	H6	C1	H7	115.108
H8	C3	H9	115.108	H10	C4	H11	115.108

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)