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	hartrees
Energy at 0K	-231.436288
Energy at 298.15K	-231.440573
HF Energy	-230.573384
Nuclear repulsion energy	189.173531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3248	3026	0.00
2	A₁'	1931	1799	0.00
3	A₁'	1528	1423	0.00
4	A₁'	809	754	0.00
5	A₁"	751	700	0.00
6	A₂'	3344	3116	0.00
7	A₂'	1126	1049	0.00
8	A₂'	510	475	0.00
9	A₂"	885	824	148.35
10	A₂"	174	162	8.11
11	E'	3345	3116	8.83
11	E'	3345	3116	8.83
12	E'	3249	3026	10.63
12	E'	3249	3026	10.63
13	E'	1736	1617	3.84
13	E'	1736	1617	3.84
14	E'	1491	1389	9.16
14	E'	1491	1389	9.16
15	E'	1160	1081	4.26
15	E'	1160	1081	4.26
16	E'	819	763	9.07
16	E'	819	763	9.07
17	E'	224	209	0.00
17	E'	224	209	0.00
18	E"	877	817	0.00
18	E"	877	817	0.00
19	E"	755	703	0.00
19	E"	755	703	0.00
20	E"	270	252	0.00
20	E"	270	252	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.836
C2	0.724	-0.418
C3	-0.724	-0.418
C4	0.000	2.171
C5	1.880	-1.085
C6	-1.880	-1.085
H7	-0.925	2.727
H8	0.925	2.727
H9	2.824	-0.563
H10	1.900	-2.164
H11	-1.900	-2.164
H12	-2.824	-0.563

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4483	1.4483	1.3348	2.6884	2.6884	2.1050	2.1050	3.1517	3.5513	3.5513	3.1517
C2	1.4483		1.4483	2.6884	1.3348	2.6884	3.5513	3.1517	2.1050	2.1050	3.1517	3.5513
C3	1.4483	1.4483		2.6884	2.6884	1.3348	3.1517	3.5513	3.5513	3.1517	2.1050	2.1050
C4	1.3348	2.6884	2.6884		3.7602	3.7602	1.0791	1.0791	3.9306	4.7332	4.7332	3.9306
C5	2.6884	1.3348	2.6884	3.7602		3.7602	4.7332	3.9306	1.0791	1.0791	3.9306	4.7332
C6	2.6884	2.6884	1.3348	3.7602	3.7602		3.9306	4.7332	4.7332	3.9306	1.0791	1.0791
H7	2.1050	3.5513	3.1517	1.0791	4.7332	3.9306		1.8493	4.9878	5.6484	4.9878	3.7991
H8	2.1050	3.1517	3.5513	1.0791	3.9306	4.7332	1.8493		3.7991	4.9878	5.6484	4.9878
H9	3.1517	2.1050	3.5513	3.9306	1.0791	4.7332	4.9878	3.7991		1.8493	4.9878	5.6484
H10	3.5513	2.1050	3.1517	4.7332	1.0791	3.9306	5.6484	4.9878	1.8493		3.7991	4.9878
H11	3.5513	3.1517	2.1050	4.7332	3.9306	1.0791	4.9878	5.6484	4.9878	3.7991		1.8493
H12	3.1517	3.5513	2.1050	3.9306	4.7332	1.0791	3.7991	4.9878	5.6484	4.9878	1.8493

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	121.034	C1	C4	H8	121.034
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.034
C2	C5	H10	121.034	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.034
C3	C6	H12	121.034	H7	C4	H8	117.933
H9	C5	H10	117.933	H11	C6	H12	117.933

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: MP3=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: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)