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	hartrees
Energy at 0K	-192.105706
Energy at 298.15K	-192.111935
HF Energy	-191.566158
Nuclear repulsion energy	158.589000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3131	3065
2	A₁'	1563	1530
3	A₁'	999	978
4	A₁'	926	906
5	A₁"	956	935
6	A₂'	3216	3148
7	A₂'	946	926
8	A₂"	1167	1142
9	A₂"	487	476
10	E'	3222	3154
10	E'	3222	3153
11	E'	3126	3060
11	E'	3126	3060
12	E'	1523	1490
12	E'	1522	1490
13	E'	1150	1126
13	E'	1150	1126
14	E'	1016	994
14	E'	1015	994
15	E'	536	525
15	E'	535	524
16	E"	1151	1126
16	E"	1151	1126
17	E"	1122	1098
17	E"	1122	1098
18	E"	650	636
18	E"	650	636

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.319	0.000
C2	0.000	0.000	0.867
C3	1.142	-0.660	0.000
C4	-1.142	-0.660	0.000
C5	0.000	0.000	-0.867
H6	0.923	1.899	0.000
H7	-0.923	1.899	0.000
H8	1.183	-1.748	0.000
H9	2.106	-0.150	0.000
H10	-2.106	-0.150	0.000
H11	-1.183	-1.748	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5784	2.2848	2.2848	1.5784	1.0897	1.0897	3.2878	2.5676	2.5676	3.2878
C2	1.5784		1.5784	1.5784	1.7333	2.2820	2.2820	2.2820	2.2820	2.2820	2.2820
C3	2.2848	1.5784		2.2848	1.5784	2.5676	3.2878	1.0897	1.0897	3.2878	2.5676
C4	2.2848	1.5784	2.2848		1.5784	3.2878	2.5676	2.5676	3.2878	1.0897	1.0897
C5	1.5784	1.7333	1.5784	1.5784		2.2820	2.2820	2.2820	2.2820	2.2820	2.2820
H6	1.0897	2.2820	2.5676	3.2878	2.2820		1.8457	3.6564	2.3657	3.6564	4.2113
H7	1.0897	2.2820	3.2878	2.5676	2.2820	1.8457		4.2113	3.6564	2.3657	3.6564
H8	3.2878	2.2820	1.0897	2.5676	2.2820	3.6564	4.2113		1.8457	3.6564	2.3657
H9	2.5676	2.2820	1.0897	3.2878	2.2820	2.3657	3.6564	1.8457		4.2113	3.6564
H10	2.5676	2.2820	3.2878	1.0897	2.2820	3.6564	2.3657	3.6564	4.2113		1.8457
H11	3.2878	2.2820	2.5676	1.0897	2.2820	4.2113	3.6564	2.3657	3.6564	1.8457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	92.737	C1	C2	C4	92.737
C1	C2	C5	56.696	C1	C5	C2	56.696
C1	C5	C3	92.737	C1	C5	C4	92.737
C2	C1	C5	66.609	C2	C1	H6	116.388
C2	C1	H7	116.388	C2	C3	C5	66.609
C2	C3	H8	116.388	C2	C3	H9	116.388
C2	C4	C5	66.609	C2	C4	H10	116.388
C2	C4	H11	116.388	C3	C2	C4	92.737
C3	C2	C5	56.696	C3	C5	C4	92.737
C4	C2	C5	56.696	C5	C1	H6	116.388
C5	C1	H7	116.388	C5	C3	H8	116.388
C5	C3	H9	116.388	C5	C4	H10	116.388
C5	C4	H11	116.388	H6	C1	H7	115.748
H8	C3	H9	115.748	H10	C4	H11	115.748

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP4=FULL/3-21G

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: MP4=FULL/3-21G

States and conformations

All results from a given calculation for C₅H₆ (Propellane)