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	hartrees
Energy at 0K	-228.077766
Energy at 298.15K	-228.082076
HF Energy	-227.705820
Nuclear repulsion energy	186.304760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3441	3058	0.00
2	A₁'	2035	1809	0.00
3	A₁'	1626	1445	0.00
4	A₁'	818	727	0.00
5	A₁"	840	747	0.00
6	A₂'	3591	3192	0.00
7	A₂'	1191	1059	0.00
8	A₂'	534	475	0.00
9	A₂"	945	840	44.41
10	A₂"	208	185	1.10
11	E'	3591	3192	0.13
11	E'	3591	3192	0.13
12	E'	3439	3057	23.37
12	E'	3439	3057	23.37
13	E'	1791	1592	36.62
13	E'	1791	1592	36.62
14	E'	1591	1414	0.55
14	E'	1591	1414	0.55
15	E'	1236	1099	3.44
15	E'	1236	1099	3.44
16	E'	878	780	0.57
16	E'	878	780	0.57
17	E'	234	208	0.01
17	E'	234	208	0.01
18	E"	939	834	0.00
18	E"	939	834	0.00
19	E"	841	747	0.00
19	E"	841	747	0.00
20	E"	368	327	0.00
20	E"	368	327	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.853
C2	0.739	-0.427
C3	-0.739	-0.427
C4	0.000	2.200
C5	1.905	-1.100
C6	-1.905	-1.100
H7	-0.938	2.775
H8	0.938	2.775
H9	2.873	-0.575
H10	1.934	-2.200
H11	-1.934	-2.200
H12	-2.873	-0.575

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4777	1.4777	1.3470	2.7287	2.7287	2.1390	2.1390	3.2082	3.6146	3.6146	3.2082
C2	1.4777		1.4777	2.7287	1.3470	2.7287	3.6146	3.2082	2.1390	2.1390	3.2082	3.6146
C3	1.4777	1.4777		2.7287	2.7287	1.3470	3.2082	3.6146	3.6146	3.2082	2.1390	2.1390
C4	1.3470	2.7287	2.7287		3.8108	3.8108	1.1006	1.1006	3.9944	4.8069	4.8069	3.9944
C5	2.7287	1.3470	2.7287	3.8108		3.8108	4.8069	3.9944	1.1006	1.1006	3.9944	4.8069
C6	2.7287	2.7287	1.3470	3.8108	3.8108		3.9944	4.8069	4.8069	3.9944	1.1006	1.1006
H7	2.1390	3.6146	3.2082	1.1006	4.8069	3.9944		1.8765	5.0744	5.7454	5.0744	3.8689
H8	2.1390	3.2082	3.6146	1.1006	3.9944	4.8069	1.8765		3.8689	5.0744	5.7454	5.0744
H9	3.2082	2.1390	3.6146	3.9944	1.1006	4.8069	5.0744	3.8689		1.8765	5.0744	5.7454
H10	3.6146	2.1390	3.2082	4.8069	1.1006	3.9944	5.7454	5.0744	1.8765		3.8689	5.0744
H11	3.6146	3.2082	2.1390	4.8069	3.9944	1.1006	5.0744	5.7454	5.0744	3.8689		1.8765
H12	3.2082	3.6146	2.1390	3.9944	4.8069	1.1006	3.8689	5.0744	5.7454	5.0744	1.8765

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	121.513	C1	C4	H8	121.513
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.513
C2	C5	H10	121.513	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.513
C3	C6	H12	121.513	H7	C4	H8	116.975
H9	C5	H10	116.975	H11	C6	H12	116.975

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

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 C6H6 (Trimethylenecycopropane)

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

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)