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	hartrees
Energy at 0K	-36.688178
Energy at 298.15K
HF Energy	-36.168678
Nuclear repulsion energy	93.448823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3087	3013	0.00
2	A₁'	1820	1776	0.00
3	A₁'	1489	1453	0.00
4	A₁'	732	715	0.00
5	A₁"	721	704	0.00
6	A₂'	3197	3120	0.00
7	A₂'	1075	1050	0.00
8	A₂'	457	446	0.00
9	A₂"	703	686	174.43
10	A₂"	150	146	3.38
11	E'	3198	3121	22.69
11	E'	3198	3121	22.69
12	E'	3086	3012	20.16
12	E'	3086	3012	20.16
13	E'	1611	1572	2.20
13	E'	1611	1572	2.20
14	E'	1450	1415	7.20
14	E'	1450	1415	7.20
15	E'	1130	1103	5.85
15	E'	1130	1103	5.85
16	E'	753	735	6.10
16	E'	753	735	6.10
17	E'	213	208	0.13
17	E'	213	208	0.13
18	E"	757	739	0.00
18	E"	757	739	0.00
19	E"	609	594	0.00
19	E"	609	594	0.00
20	E"	124i	121i	0.00
20	E"	124i	121i	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.862
C2	0.747	-0.431
C3	-0.747	-0.431
C4	0.000	2.229
C5	1.930	-1.114
C6	-1.930	-1.114
H7	-0.938	2.792
H8	0.938	2.792
H9	2.887	-0.584
H10	1.949	-2.208
H11	-1.949	-2.208
H12	-2.887	-0.584

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4938	1.4938	1.3661	2.7626	2.7626	2.1451	2.1451	3.2286	3.6366	3.6366	3.2286
C2	1.4938		1.4938	2.7626	1.3661	2.7626	3.6366	3.2286	2.1451	2.1451	3.2286	3.6366
C3	1.4938	1.4938		2.7626	2.7626	1.3661	3.2286	3.6366	3.6366	3.2286	2.1451	2.1451
C4	1.3661	2.7626	2.7626		3.8599	3.8599	1.0938	1.0938	4.0301	4.8456	4.8456	4.0301
C5	2.7626	1.3661	2.7626	3.8599		3.8599	4.8456	4.0301	1.0938	1.0938	4.0301	4.8456
C6	2.7626	2.7626	1.3661	3.8599	3.8599		4.0301	4.8456	4.8456	4.0301	1.0938	1.0938
H7	2.1451	3.6366	3.2286	1.0938	4.8456	4.0301		1.8753	5.1009	5.7731	5.1009	3.8978
H8	2.1451	3.2286	3.6366	1.0938	4.0301	4.8456	1.8753		3.8978	5.1009	5.7731	5.1009
H9	3.2286	2.1451	3.6366	4.0301	1.0938	4.8456	5.1009	3.8978		1.8753	5.1009	5.7731
H10	3.6366	2.1451	3.2286	4.8456	1.0938	4.0301	5.7731	5.1009	1.8753		3.8978	5.1009
H11	3.6366	3.2286	2.1451	4.8456	4.0301	1.0938	5.1009	5.7731	5.1009	3.8978		1.8753
H12	3.2286	3.6366	2.1451	4.0301	4.8456	1.0938	3.8978	5.1009	5.7731	5.1009	1.8753

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	120.993	C1	C4	H8	120.993
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	120.993
C2	C5	H10	120.993	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	120.993
C3	C6	H12	120.993	H7	C4	H8	118.013
H9	C5	H10	118.013	H11	C6	H12	118.013

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)