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	hartrees
Energy at 0K	-231.672522
Energy at 298.15K	-231.677084
HF Energy	-230.634573
Nuclear repulsion energy	190.298617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3201	3039	0.00
2	A₁'	1905	1808	0.00
3	A₁'	1499	1424	0.00
4	A₁'	801	760	0.00
5	A₁"	760	722	0.00
6	A₂'	3282	3116	0.00
7	A₂'	1109	1053	0.00
8	A₂'	502	476	0.00
9	A₂"	929	882	120.40
10	A₂"	217	206	7.62
11	E'	3283	3116	3.07
11	E'	3283	3116	3.07
12	E'	3200	3038	4.37
12	E'	3200	3038	4.37
13	E'	1686	1601	4.23
13	E'	1686	1601	4.23
14	E'	1465	1391	11.13
14	E'	1465	1391	11.13
15	E'	1139	1081	1.66
15	E'	1139	1081	1.66
16	E'	809	768	5.19
16	E'	809	768	5.19
17	E'	222	211	0.01
17	E'	222	211	0.01
18	E"	921	875	0.00
18	E"	921	875	0.00
19	E"	778	738	0.00
19	E"	778	738	0.00
20	E"	337	320	0.00
20	E"	337	320	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.828
C2	0.717	-0.414
C3	-0.717	-0.414
C4	0.000	2.158
C5	1.869	-1.079
C6	-1.869	-1.079
H7	-0.925	2.709
H8	0.925	2.709
H9	2.809	-0.553
H10	1.884	-2.156
H11	-1.884	-2.156
H12	-2.809	-0.553

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4343	1.4343	1.3302	2.6704	2.6704	2.0963	2.0963	3.1302	3.5287	3.5287	3.1302
C2	1.4343		1.4343	2.6704	1.3302	2.6704	3.5287	3.1302	2.0963	2.0963	3.1302	3.5287
C3	1.4343	1.4343		2.6704	2.6704	1.3302	3.1302	3.5287	3.5287	3.1302	2.0963	2.0963
C4	1.3302	2.6704	2.6704		3.7382	3.7382	1.0768	1.0768	3.9041	4.7073	4.7073	3.9041
C5	2.6704	1.3302	2.6704	3.7382		3.7382	4.7073	3.9041	1.0768	1.0768	3.9041	4.7073
C6	2.6704	2.6704	1.3302	3.7382	3.7382		3.9041	4.7073	4.7073	3.9041	1.0768	1.0768
H7	2.0963	3.5287	3.1302	1.0768	4.7073	3.9041		1.8503	4.9585	5.6176	4.9585	3.7673
H8	2.0963	3.1302	3.5287	1.0768	3.9041	4.7073	1.8503		3.7673	4.9585	5.6176	4.9585
H9	3.1302	2.0963	3.5287	3.9041	1.0768	4.7073	4.9585	3.7673		1.8503	4.9585	5.6176
H10	3.5287	2.0963	3.1302	4.7073	1.0768	3.9041	5.6176	4.9585	1.8503		3.7673	4.9585
H11	3.5287	3.1302	2.0963	4.7073	3.9041	1.0768	4.9585	5.6176	4.9585	3.7673		1.8503
H12	3.1302	3.5287	2.0963	3.9041	4.7073	1.0768	3.7673	4.9585	5.6176	4.9585	1.8503

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	120.776	C1	C4	H8	120.776
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	120.776
C2	C5	H10	120.776	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	120.776
C3	C6	H12	120.776	H7	C4	H8	118.448
H9	C5	H10	118.448	H11	C6	H12	118.448

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: MP2=FULL/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=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)