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	hartrees
Energy at 0K	-229.792277
Energy at 298.15K	-229.796613
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	3022	0.00
2	A₁'	1849	1765	0.00
3	A₁'	1549	1479	0.00
4	A₁'	745	711	0.00
5	A₁"	777	742	0.00
6	A₂'	3249	3103	0.00
7	A₂'	1143	1091	0.00
8	A₂'	528	504	0.00
9	A₂"	916	874	143.63
10	A₂"	192	183	7.81
11	E'	3250	3103	9.21
11	E'	3250	3103	9.21
12	E'	3164	3021	7.04
12	E'	3164	3021	7.04
13	E'	1672	1596	5.28
13	E'	1672	1596	5.28
14	E'	1513	1445	6.80
14	E'	1513	1445	6.80
15	E'	1170	1117	7.71
15	E'	1170	1117	7.71
16	E'	761	727	5.83
16	E'	761	727	5.83
17	E'	231	221	0.21
17	E'	231	221	0.21
18	E"	907	866	0.00
18	E"	907	866	0.00
19	E"	767	733	0.00
19	E"	767	733	0.00
20	E"	271	259	0.00
20	E"	271	259	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)