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	hartrees
Energy at 0K	-231.579215
Energy at 298.15K	-231.583686
HF Energy	-230.633642
Nuclear repulsion energy	189.436286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3180	3020	0.00
2	A₁'	1882	1787	0.00
3	A₁'	1485	1410	0.00
4	A₁'	791	751	0.00
5	A₁"	753	715	0.00
6	A₂'	3278	3113	0.00
7	A₂'	1102	1046	0.00
8	A₂'	497	472	0.00
9	A₂"	898	852	120.05
10	A₂"	208	198	7.40
11	E'	3279	3113	3.18
11	E'	3279	3113	3.18
12	E'	3180	3019	4.48
12	E'	3180	3019	4.48
13	E'	1671	1586	4.44
13	E'	1671	1586	4.44
14	E'	1451	1378	10.48
14	E'	1451	1378	10.48
15	E'	1130	1073	1.65
15	E'	1130	1073	1.65
16	E'	803	762	5.18
16	E'	803	762	5.18
17	E'	219	208	0.01
17	E'	219	208	0.01
18	E"	891	846	0.00
18	E"	891	846	0.00
19	E"	767	728	0.00
19	E"	767	728	0.00
20	E"	328	311	0.00
20	E"	328	311	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.833
C2	0.721	-0.416
C3	-0.721	-0.416
C4	0.000	2.168
C5	1.878	-1.084
C6	-1.878	-1.084
H7	-0.929	2.721
H8	0.929	2.721
H9	2.821	-0.556
H10	1.892	-2.165
H11	-1.892	-2.165
H12	-2.821	-0.556

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4421	1.4421	1.3355	2.6831	2.6831	2.1045	2.1045	3.1443	3.5447	3.5447	3.1443
C2	1.4421		1.4421	2.6831	1.3355	2.6831	3.5447	3.1443	2.1045	2.1045	3.1443	3.5447
C3	1.4421	1.4421		2.6831	2.6831	1.3355	3.1443	3.5447	3.5447	3.1443	2.1045	2.1045
C4	1.3355	2.6831	2.6831		3.7553	3.7553	1.0808	1.0808	3.9217	4.7280	4.7280	3.9217
C5	2.6831	1.3355	2.6831	3.7553		3.7553	4.7280	3.9217	1.0808	1.0808	3.9217	4.7280
C6	2.6831	2.6831	1.3355	3.7553	3.7553		3.9217	4.7280	4.7280	3.9217	1.0808	1.0808
H7	2.1045	3.5447	3.1443	1.0808	4.7280	3.9217		1.8572	4.9800	5.6417	4.9800	3.7845
H8	2.1045	3.1443	3.5447	1.0808	3.9217	4.7280	1.8572		3.7845	4.9800	5.6417	4.9800
H9	3.1443	2.1045	3.5447	3.9217	1.0808	4.7280	4.9800	3.7845		1.8572	4.9800	5.6417
H10	3.5447	2.1045	3.1443	4.7280	1.0808	3.9217	5.6417	4.9800	1.8572		3.7845	4.9800
H11	3.5447	3.1443	2.1045	4.7280	3.9217	1.0808	4.9800	5.6417	4.9800	3.7845		1.8572
H12	3.1443	3.5447	2.1045	3.9217	4.7280	1.0808	3.7845	4.9800	5.6417	4.9800	1.8572

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	120.775	C1	C4	H8	120.775
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	120.775
C2	C5	H10	120.775	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	120.775
C3	C6	H12	120.775	H7	C4	H8	118.449
H9	C5	H10	118.449	H11	C6	H12	118.449

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)