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	hartrees
Energy at 0K	-190.653382
Energy at 298.15K	-190.659839
HF Energy	-190.331183
Nuclear repulsion energy	159.283430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3437	3055	0.00
2	A₁'	1695	1507	0.00
3	A₁'	1186	1054	0.00
4	A₁'	960	853	0.00
5	A₁"	1064	946	0.00
6	A₂'	3584	3186	0.00
7	A₂'	1020	906	0.00
8	A₂"	1302	1157	11.24
9	A₂"	804	715	24.45
10	E'	3587	3189	0.10
10	E'	3587	3189	0.10
11	E'	3436	3054	0.04
11	E'	3436	3054	0.04
12	E'	1661	1476	1.17
12	E'	1661	1476	1.17
13	E'	1300	1155	0.25
13	E'	1300	1155	0.25
14	E'	1171	1041	1.74
14	E'	1171	1041	1.74
15	E'	558	496	0.15
15	E'	558	496	0.15
16	E"	1276	1135	0.00
16	E"	1276	1135	0.00
17	E"	1221	1086	0.00
17	E"	1221	1086	0.00
18	E"	897	798	0.00
18	E"	897	798	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.300	0.000
C2	0.000	0.000	0.873
C3	1.126	-0.650	0.000
C4	-1.126	-0.650	0.000
C5	0.000	0.000	-0.873
H6	0.925	1.900	0.000
H7	-0.925	1.900	0.000
H8	1.183	-1.751	0.000
H9	2.108	-0.149	0.000
H10	-2.108	-0.149	0.000
H11	-1.183	-1.751	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5658	2.2514	2.2514	1.5658	1.1024	1.1024	3.2722	2.5581	2.5581	3.2722
C2	1.5658		1.5658	1.5658	1.7458	2.2865	2.2865	2.2865	2.2865	2.2865	2.2865
C3	2.2514	1.5658		2.2514	1.5658	2.5581	3.2722	1.1024	1.1024	3.2722	2.5581
C4	2.2514	1.5658	2.2514		1.5658	3.2722	2.5581	2.5581	3.2722	1.1024	1.1024
C5	1.5658	1.7458	1.5658	1.5658		2.2865	2.2865	2.2865	2.2865	2.2865	2.2865
H6	1.1024	2.2865	2.5581	3.2722	2.2865		1.8492	3.6603	2.3668	3.6603	4.2160
H7	1.1024	2.2865	3.2722	2.5581	2.2865	1.8492		4.2160	3.6603	2.3668	3.6603
H8	3.2722	2.2865	1.1024	2.5581	2.2865	3.6603	4.2160		1.8492	3.6603	2.3668
H9	2.5581	2.2865	1.1024	3.2722	2.2865	2.3668	3.6603	1.8492		4.2160	3.6603
H10	2.5581	2.2865	3.2722	1.1024	2.2865	3.6603	2.3668	3.6603	4.2160		1.8492
H11	3.2722	2.2865	2.5581	1.1024	2.2865	4.2160	3.6603	2.3668	3.6603	1.8492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	91.936	C1	C2	C4	91.936
C1	C2	C5	56.117	C1	C5	C2	56.117
C1	C5	C3	91.936	C1	C5	C4	91.936
C2	C1	C5	67.766	C2	C1	H6	116.881
C2	C1	H7	116.881	C2	C3	C5	67.766
C2	C3	H8	116.881	C2	C3	H9	116.881
C2	C4	C5	67.766	C2	C4	H10	116.881
C2	C4	H11	116.881	C3	C2	C4	91.936
C3	C2	C5	56.117	C3	C5	C4	91.936
C4	C2	C5	56.117	C5	C1	H6	116.881
C5	C1	H7	116.881	C5	C3	H8	116.881
C5	C3	H9	116.881	C5	C4	H10	116.881
C5	C4	H11	116.881	H6	C1	H7	114.001
H8	C3	H9	114.001	H10	C4	H11	114.001

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₅H₆ (Propellane)