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	hartrees
Energy at 0K	-231.388657
Energy at 298.15K	-231.392971
HF Energy	-230.576759
Nuclear repulsion energy	187.292487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3174	3044	0.00
2	A₁'	1873	1796	0.00
3	A₁'	1468	1408	0.00
4	A₁'	786	753	0.00
5	A₁"	732	702	0.00
6	A₂'	3282	3147	0.00
7	A₂'	1087	1042	0.00
8	A₂'	489	469	0.00
9	A₂"	892	855	115.77
10	A₂"	196	188	9.18
11	E'	3282	3148	4.26
11	E'	3282	3148	4.26
12	E'	3174	3044	6.49
12	E'	3174	3044	6.49
13	E'	1657	1589	3.46
13	E'	1657	1589	3.46
14	E'	1435	1376	8.74
14	E'	1435	1376	8.74
15	E'	1118	1072	1.26
15	E'	1118	1072	1.26
16	E'	792	760	6.16
16	E'	792	760	6.16
17	E'	217	208	0.01
17	E'	217	208	0.01
18	E"	885	849	0.00
18	E"	885	849	0.00
19	E"	741	710	0.00
19	E"	741	710	0.00
20	E"	294	282	0.00
20	E"	294	282	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.841
C2	0.729	-0.421
C3	-0.729	-0.421
C4	0.000	2.193
C5	1.899	-1.097
C6	-1.899	-1.097
H7	-0.940	2.752
H8	0.940	2.752
H9	2.853	-0.562
H10	1.913	-2.190
H11	-1.913	-2.190
H12	-2.853	-0.562

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4574	1.4574	1.3518	2.7137	2.7137	2.1290	2.1290	3.1796	3.5845	3.5845	3.1796
C2	1.4574		1.4574	2.7137	1.3518	2.7137	3.5845	3.1796	2.1290	2.1290	3.1796	3.5845
C3	1.4574	1.4574		2.7137	2.7137	1.3518	3.1796	3.5845	3.5845	3.1796	2.1290	2.1290
C4	1.3518	2.7137	2.7137		3.7988	3.7988	1.0931	1.0931	3.9664	4.7824	4.7824	3.9664
C5	2.7137	1.3518	2.7137	3.7988		3.7988	4.7824	3.9664	1.0931	1.0931	3.9664	4.7824
C6	2.7137	2.7137	1.3518	3.7988	3.7988		3.9664	4.7824	4.7824	3.9664	1.0931	1.0931
H7	2.1290	3.5845	3.1796	1.0931	4.7824	3.9664		1.8792	5.0366	5.7060	5.0366	3.8269
H8	2.1290	3.1796	3.5845	1.0931	3.9664	4.7824	1.8792		3.8269	5.0366	5.7060	5.0366
H9	3.1796	2.1290	3.5845	3.9664	1.0931	4.7824	5.0366	3.8269		1.8792	5.0366	5.7060
H10	3.5845	2.1290	3.1796	4.7824	1.0931	3.9664	5.7060	5.0366	1.8792		3.8269	5.0366
H11	3.5845	3.1796	2.1290	4.7824	3.9664	1.0931	5.0366	5.7060	5.0366	3.8269		1.8792
H12	3.1796	3.5845	2.1290	3.9664	4.7824	1.0931	3.8269	5.0366	5.7060	5.0366	1.8792

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	120.735	C1	C4	H8	120.735
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	120.735
C2	C5	H10	120.735	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	120.735
C3	C6	H12	120.735	H7	C4	H8	118.530
H9	C5	H10	118.530	H11	C6	H12	118.530

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)