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	hartrees
Energy at 0K	-229.792277
Energy at 298.15K	-229.796597
HF Energy	-229.255940
Nuclear repulsion energy	187.611466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3165	3001	0.00
2	A₁'	1849	1753	0.00
3	A₁'	1549	1469	0.00
4	A₁'	745	706	0.00
5	A₁"	777	736	0.00
6	A₂'	3249	3081	0.00
7	A₂'	1143	1083	0.00
8	A₂'	528	501	0.00
9	A₂"	916	868	143.63
10	A₂"	192	182	7.81
11	E'	3250	3081	9.21
11	E'	3250	3081	9.21
12	E'	3164	3000	7.04
12	E'	3164	3000	7.04
13	E'	1672	1585	5.28
13	E'	1672	1585	5.28
14	E'	1513	1435	6.80
14	E'	1513	1435	6.80
15	E'	1170	1109	7.71
15	E'	1170	1109	7.71
16	E'	761	722	5.83
16	E'	761	722	5.83
17	E'	231	219	0.21
17	E'	231	219	0.21
18	E"	907	860	0.00
18	E"	907	860	0.00
19	E"	767	728	0.00
19	E"	767	728	0.00
20	E"	271	257	0.00
20	E"	271	257	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.850
C2	0.736	-0.425
C3	-0.736	-0.425
C4	0.000	2.186
C5	1.893	-1.093
C6	-1.893	-1.093
H7	-0.927	2.754
H8	0.927	2.754
H9	2.848	-0.574
H10	1.922	-2.179
H11	-1.922	-2.179
H12	-2.848	-0.574

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4727	1.4727	1.3358	2.7130	2.7130	2.1171	2.1171	3.1846	3.5877	3.5877	3.1846
C2	1.4727		1.4727	2.7130	1.3358	2.7130	3.5877	3.1846	2.1171	2.1171	3.1846	3.5877
C3	1.4727	1.4727		2.7130	2.7130	1.3358	3.1846	3.5877	3.5877	3.1846	2.1171	2.1171
C4	1.3358	2.7130	2.7130		3.7864	3.7864	1.0868	1.0868	3.9664	4.7697	4.7697	3.9664
C5	2.7130	1.3358	2.7130	3.7864		3.7864	4.7697	3.9664	1.0868	1.0868	3.9664	4.7697
C6	2.7130	2.7130	1.3358	3.7864	3.7864		3.9664	4.7697	4.7697	3.9664	1.0868	1.0868
H7	2.1171	3.5877	3.1846	1.0868	4.7697	3.9664		1.8534	5.0326	5.6964	5.0326	3.8430
H8	2.1171	3.1846	3.5877	1.0868	3.9664	4.7697	1.8534		3.8430	5.0326	5.6964	5.0326
H9	3.1846	2.1171	3.5877	3.9664	1.0868	4.7697	5.0326	3.8430		1.8534	5.0326	5.6964
H10	3.5877	2.1171	3.1846	4.7697	1.0868	3.9664	5.6964	5.0326	1.8534		3.8430	5.0326
H11	3.5877	3.1846	2.1171	4.7697	3.9664	1.0868	5.0326	5.6964	5.0326	3.8430		1.8534
H12	3.1846	3.5877	2.1171	3.9664	4.7697	1.0868	3.8430	5.0326	5.6964	5.0326	1.8534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C5	150.000
C1	C3	C2	60.000	C1	C3	C6	150.000
C1	C4	H7	121.494	C1	C4	H8	121.494
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.494
C2	C5	H10	121.494	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.494
C3	C6	H12	121.494	H7	C4	H8	117.012
H9	C5	H10	117.012	H11	C6	H12	117.012

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: MP2=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 C6H6 (Trimethylenecycopropane)

using model chemistry: MP2=FULL/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)