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	hartrees
Energy at 0K	-231.354806
Energy at 298.15K	-231.359231
HF Energy	-230.570221
Nuclear repulsion energy	187.446800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3187	3036	0.00
2	A₁'	1896	1806	0.00
3	A₁'	1474	1404	0.00
4	A₁'	792	755	0.00
5	A₁"	745	710	0.00
6	A₂'	3295	3139	0.00
7	A₂'	1092	1040	0.00
8	A₂'	493	470	0.00
9	A₂"	879	837	105.81
10	A₂"	206	196	6.18
11	E'	3295	3139	4.52
11	E'	3295	3139	4.52
12	E'	3186	3035	4.78
12	E'	3186	3035	4.78
13	E'	1677	1597	6.58
13	E'	1677	1597	6.58
14	E'	1442	1373	7.57
14	E'	1442	1373	7.57
15	E'	1124	1071	1.84
15	E'	1124	1071	1.84
16	E'	801	763	4.09
16	E'	801	763	4.09
17	E'	217	207	0.03
17	E'	217	207	0.03
18	E"	871	830	0.00
18	E"	871	830	0.00
19	E"	759	723	0.00
19	E"	759	723	0.00
20	E"	330	315	0.00
20	E"	330	315	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	2.190
C5	1.897	-1.095
C6	-1.897	-1.095
H7	-0.940	2.750
H8	0.940	2.750
H9	2.852	-0.561
H10	1.911	-2.190
H11	-1.911	-2.190
H12	-2.852	-0.561

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4574	1.4574	1.3489	2.7108	2.7108	2.1277	2.1277	3.1778	3.5833	3.5833	3.1778
C2	1.4574		1.4574	2.7108	1.3489	2.7108	3.5833	3.1778	2.1277	2.1277	3.1778	3.5833
C3	1.4574	1.4574		2.7108	2.7108	1.3489	3.1778	3.5833	3.5833	3.1778	2.1277	2.1277
C4	1.3489	2.7108	2.7108		3.7937	3.7937	1.0944	1.0944	3.9623	4.7787	4.7787	3.9623
C5	2.7108	1.3489	2.7108	3.7937		3.7937	4.7787	3.9623	1.0944	1.0944	3.9623	4.7787
C6	2.7108	2.7108	1.3489	3.7937	3.7937		3.9623	4.7787	4.7787	3.9623	1.0944	1.0944
H7	2.1277	3.5833	3.1778	1.0944	4.7787	3.9623		1.8810	5.0340	5.7037	5.0340	3.8227
H8	2.1277	3.1778	3.5833	1.0944	3.9623	4.7787	1.8810		3.8227	5.0340	5.7037	5.0340
H9	3.1778	2.1277	3.5833	3.9623	1.0944	4.7787	5.0340	3.8227		1.8810	5.0340	5.7037
H10	3.5833	2.1277	3.1778	4.7787	1.0944	3.9623	5.7037	5.0340	1.8810		3.8227	5.0340
H11	3.5833	3.1778	2.1277	4.7787	3.9623	1.0944	5.0340	5.7037	5.0340	3.8227		1.8810
H12	3.1778	3.5833	2.1277	3.9623	4.7787	1.0944	3.8227	5.0340	5.7037	5.0340	1.8810

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	120.758	C1	C4	H8	120.758
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	120.758
C2	C5	H10	120.758	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	120.758
C3	C6	H12	120.758	H7	C4	H8	118.483
H9	C5	H10	118.483	H11	C6	H12	118.483

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: MP2/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/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)