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	hartrees
Energy at 0K	-231.531854
Energy at 298.15K	-231.536442
HF Energy	-230.581665
Nuclear repulsion energy	190.106519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3215	3022	0.00
2	A₁'	1924	1809	0.00
3	A₁'	1494	1405	0.00
4	A₁'	801	753	0.00
5	A₁"	770	724	0.00
6	A₂'	3314	3115	0.00
7	A₂'	1114	1047	0.00
8	A₂'	507	477	0.00
9	A₂"	908	853	108.18
10	A₂"	219	205	5.00
11	E'	3314	3115	1.98
11	E'	3314	3115	1.98
12	E'	3215	3021	1.42
12	E'	3215	3021	1.42
13	E'	1698	1596	8.62
13	E'	1698	1596	8.62
14	E'	1464	1376	9.02
14	E'	1464	1376	9.02
15	E'	1145	1076	1.98
15	E'	1145	1076	1.98
16	E'	818	769	3.79
16	E'	818	769	3.79
17	E'	224	211	0.01
17	E'	224	211	0.01
18	E"	903	849	0.00
18	E"	903	849	0.00
19	E"	788	740	0.00
19	E"	788	740	0.00
20	E"	352	331	0.00
20	E"	352	331	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.829
C2	0.718	-0.415
C3	-0.718	-0.415
C4	0.000	2.159
C5	1.869	-1.079
C6	-1.869	-1.079
H7	-0.926	2.716
H8	0.926	2.716
H9	2.815	-0.556
H10	1.889	-2.160
H11	-1.889	-2.160
H12	-2.815	-0.556

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4364	1.4364	1.3293	2.6716	2.6716	2.1018	2.1018	3.1376	3.5363	3.5363	3.1376
C2	1.4364		1.4364	2.6716	1.3293	2.6716	3.5363	3.1376	2.1018	2.1018	3.1376	3.5363
C3	1.4364	1.4364		2.6716	2.6716	1.3293	3.1376	3.5363	3.5363	3.1376	2.1018	2.1018
C4	1.3293	2.6716	2.6716		3.7388	3.7388	1.0811	1.0811	3.9107	4.7138	4.7138	3.9107
C5	2.6716	1.3293	2.6716	3.7388		3.7388	4.7138	3.9107	1.0811	1.0811	3.9107	4.7138
C6	2.6716	2.6716	1.3293	3.7388	3.7388		3.9107	4.7138	4.7138	3.9107	1.0811	1.0811
H7	2.1018	3.5363	3.1376	1.0811	4.7138	3.9107		1.8527	4.9703	5.6306	4.9703	3.7779
H8	2.1018	3.1376	3.5363	1.0811	3.9107	4.7138	1.8527		3.7779	4.9703	5.6306	4.9703
H9	3.1376	2.1018	3.5363	3.9107	1.0811	4.7138	4.9703	3.7779		1.8527	4.9703	5.6306
H10	3.5363	2.1018	3.1376	4.7138	1.0811	3.9107	5.6306	4.9703	1.8527		3.7779	4.9703
H11	3.5363	3.1376	2.1018	4.7138	3.9107	1.0811	4.9703	5.6306	4.9703	3.7779		1.8527
H12	3.1376	3.5363	2.1018	3.9107	4.7138	1.0811	3.7779	4.9703	5.6306	4.9703	1.8527

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	121.037	C1	C4	H8	121.037
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.037
C2	C5	H10	121.037	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.037
C3	C6	H12	121.037	H7	C4	H8	117.927
H9	C5	H10	117.927	H11	C6	H12	117.927

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: MP2=FULL/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 C6H6 (Trimethylenecycopropane)

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)