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	hartrees
Energy at 0K	-193.531916
Energy at 298.15K	-193.538434
HF Energy	-192.712691
Nuclear repulsion energy	163.742809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3182	3015	0.00
2	A₁'	1564	1482	0.00
3	A₁'	1173	1111	0.00
4	A₁'	940	890	0.00
5	A₁"	939	889	0.00
6	A₂'	3265	3093	0.00
7	A₂'	969	918	0.00
8	A₂"	1152	1091	17.06
9	A₂"	644	610	128.78
10	E'	3269	3097	7.43
10	E'	3269	3097	7.43
11	E'	3177	3010	18.02
11	E'	3177	3010	18.02
12	E'	1515	1436	1.46
12	E'	1515	1436	1.46
13	E'	1254	1188	1.96
13	E'	1254	1188	1.96
14	E'	1126	1067	1.09
14	E'	1126	1067	1.09
15	E'	538	510	0.18
15	E'	538	510	0.18
16	E"	1182	1120	0.00
16	E"	1182	1120	0.00
17	E"	1102	1044	0.00
17	E"	1102	1044	0.00
18	E"	766	726	0.00
18	E"	766	726	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.294	0.000
C2	0.000	0.000	0.792
C3	1.120	-0.647	0.000
C4	-1.120	-0.647	0.000
C5	0.000	0.000	-0.792
H6	0.916	1.875	0.000
H7	-0.916	1.875	0.000
H8	1.166	-1.730	0.000
H9	2.082	-0.145	0.000
H10	-2.082	-0.145	0.000
H11	-1.166	-1.730	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5168	2.2405	2.2405	1.5168	1.0846	1.0846	3.2410	2.5301	2.5301	3.2410
C2	1.5168		1.5168	1.5168	1.5842	2.2319	2.2319	2.2319	2.2319	2.2319	2.2319
C3	2.2405	1.5168		2.2405	1.5168	2.5301	3.2410	1.0846	1.0846	3.2410	2.5301
C4	2.2405	1.5168	2.2405		1.5168	3.2410	2.5301	2.5301	3.2410	1.0846	1.0846
C5	1.5168	1.5842	1.5168	1.5168		2.2319	2.2319	2.2319	2.2319	2.2319	2.2319
H6	1.0846	2.2319	2.5301	3.2410	2.2319		1.8311	3.6141	2.3321	3.6141	4.1632
H7	1.0846	2.2319	3.2410	2.5301	2.2319	1.8311		4.1632	3.6141	2.3321	3.6141
H8	3.2410	2.2319	1.0846	2.5301	2.2319	3.6141	4.1632		1.8311	3.6141	2.3321
H9	2.5301	2.2319	1.0846	3.2410	2.2319	2.3321	3.6141	1.8311		4.1632	3.6141
H10	2.5301	2.2319	3.2410	1.0846	2.2319	3.6141	2.3321	3.6141	4.1632		1.8311
H11	3.2410	2.2319	2.5301	1.0846	2.2319	4.1632	3.6141	2.3321	3.6141	1.8311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.218	C1	C2	C4	95.218
C1	C2	C5	58.519	C1	C5	C2	58.519
C1	C5	C3	95.218	C1	C5	C4	95.218
C2	C1	C5	62.961	C2	C1	H6	117.209
C2	C1	H7	117.209	C2	C3	C5	62.961
C2	C3	H8	117.209	C2	C3	H9	117.209
C2	C4	C5	62.961	C2	C4	H10	117.209
C2	C4	H11	117.209	C3	C2	C4	95.218
C3	C2	C5	58.519	C3	C5	C4	95.218
C4	C2	C5	58.519	C5	C1	H6	117.209
C5	C1	H7	117.209	C5	C3	H8	117.209
C5	C3	H9	117.209	C5	C4	H10	117.209
C5	C4	H11	117.209	H6	C1	H7	115.156
H8	C3	H9	115.156	H10	C4	H11	115.156

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆ (Propellane)