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	hartrees
Energy at 0K	-231.401480
Energy at 298.15K	-231.405684
HF Energy	-230.572639
Nuclear repulsion energy	189.032359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3228	3032	0.00
2	A₁'	1902	1786	0.00
3	A₁'	1513	1421	0.00
4	A₁'	801	752	0.00
5	A₁"	747	702	0.00
6	A₂'	3332	3129	0.00
7	A₂'	1114	1046	0.00
8	A₂'	507	476	0.00
9	A₂"	864	811	152.30
10	A₂"	170	160	8.67
11	E'	3332	3129	5.92
11	E'	3332	3129	5.92
12	E'	3227	3031	7.27
12	E'	3227	3031	7.27
13	E'	1690	1587	4.05
13	E'	1690	1587	4.05
14	E'	1477	1387	8.15
14	E'	1477	1387	8.15
15	E'	1146	1076	2.43
15	E'	1146	1076	2.43
16	E'	814	765	5.58
16	E'	814	765	5.58
17	E'	221	207	0.02
17	E'	221	207	0.02
18	E"	857	805	0.00
18	E"	857	805	0.00
19	E"	745	699	0.00
19	E"	745	699	0.00
20	E"	261	245	0.00
20	E"	261	245	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.833
C2	0.722	-0.417
C3	-0.722	-0.417
C4	0.000	2.174
C5	1.882	-1.087
C6	-1.882	-1.087
H7	-0.927	2.729
H8	0.927	2.729
H9	2.827	-0.561
H10	1.900	-2.168
H11	-1.900	-2.168
H12	-2.827	-0.561

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4433	1.4433	1.3404	2.6890	2.6890	2.1104	2.1104	3.1524	3.5517	3.5517	3.1524
C2	1.4433		1.4433	2.6890	1.3404	2.6890	3.5517	3.1524	2.1104	2.1104	3.1524	3.5517
C3	1.4433	1.4433		2.6890	2.6890	1.3404	3.1524	3.5517	3.5517	3.1524	2.1104	2.1104
C4	1.3404	2.6890	2.6890		3.7650	3.7650	1.0809	1.0809	3.9336	4.7388	4.7388	3.9336
C5	2.6890	1.3404	2.6890	3.7650		3.7650	4.7388	3.9336	1.0809	1.0809	3.9336	4.7388
C6	2.6890	2.6890	1.3404	3.7650	3.7650		3.9336	4.7388	4.7388	3.9336	1.0809	1.0809
H7	2.1104	3.5517	3.1524	1.0809	4.7388	3.9336		1.8547	4.9923	5.6542	4.9923	3.7995
H8	2.1104	3.1524	3.5517	1.0809	3.9336	4.7388	1.8547		3.7995	4.9923	5.6542	4.9923
H9	3.1524	2.1104	3.5517	3.9336	1.0809	4.7388	4.9923	3.7995		1.8547	4.9923	5.6542
H10	3.5517	2.1104	3.1524	4.7388	1.0809	3.9336	5.6542	4.9923	1.8547		3.7995	4.9923
H11	3.5517	3.1524	2.1104	4.7388	3.9336	1.0809	4.9923	5.6542	4.9923	3.7995		1.8547
H12	3.1524	3.5517	2.1104	3.9336	4.7388	1.0809	3.7995	4.9923	5.6542	4.9923	1.8547

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	120.916	C1	C4	H8	120.916
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	120.916
C2	C5	H10	120.916	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	120.916
C3	C6	H12	120.916	H7	C4	H8	118.168
H9	C5	H10	118.168	H11	C6	H12	118.168

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)