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	hartrees
Energy at 0K	-231.695077
Energy at 298.15K	-231.699585
HF Energy	-231.512087
Nuclear repulsion energy	188.041452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3178	3178	0.00
2	A₁'	1909	1909	0.00
3	A₁'	1528	1528	0.00
4	A₁'	786	786	0.00
5	A₁"	761	761	0.00
6	A₂'	3267	3267	0.00
7	A₂'	1139	1139	0.00
8	A₂'	530	530	0.00
9	A₂"	929	929	149.02
10	A₂"	203	203	5.67
11	E'	3267	3267	15.90
11	E'	3267	3267	15.91
12	E'	3177	3177	13.24
12	E'	3177	3177	13.24
13	E'	1698	1698	4.29
13	E'	1698	1698	4.29
14	E'	1494	1494	8.48
14	E'	1494	1494	8.48
15	E'	1164	1164	7.21
15	E'	1164	1164	7.21
16	E'	790	790	7.28
16	E'	790	790	7.29
17	E'	230	230	0.03
17	E'	230	230	0.03
18	E"	922	922	0.00
18	E"	922	922	0.00
19	E"	769	769	0.00
19	E"	769	769	0.00
20	E"	326	326	0.00
20	E"	326	326	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.843
C2	0.730	-0.422
C3	-0.730	-0.422
C4	0.000	2.182
C5	1.890	-1.091
C6	-1.890	-1.091
H7	-0.925	2.750
H8	0.925	2.750
H9	2.844	-0.574
H10	1.919	-2.176
H11	-1.919	-2.176
H12	-2.844	-0.574

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4607	1.4607	1.3391	2.7045	2.7045	2.1192	2.1192	3.1774	3.5776	3.5776	3.1774
C2	1.4607		1.4607	2.7045	1.3391	2.7045	3.5776	3.1774	2.1192	2.1192	3.1774	3.5776
C3	1.4607	1.4607		2.7045	2.7045	1.3391	3.1774	3.5776	3.5776	3.1774	2.1192	2.1192
C4	1.3391	2.7045	2.7045		3.7801	3.7801	1.0854	1.0854	3.9603	4.7623	4.7623	3.9603
C5	2.7045	1.3391	2.7045	3.7801		3.7801	4.7623	3.9603	1.0854	1.0854	3.9603	4.7623
C6	2.7045	2.7045	1.3391	3.7801	3.7801		3.9603	4.7623	4.7623	3.9603	1.0854	1.0854
H7	2.1192	3.5776	3.1774	1.0854	4.7623	3.9603		1.8507	5.0252	5.6881	5.0252	3.8374
H8	2.1192	3.1774	3.5776	1.0854	3.9603	4.7623	1.8507		3.8374	5.0252	5.6881	5.0252
H9	3.1774	2.1192	3.5776	3.9603	1.0854	4.7623	5.0252	3.8374		1.8507	5.0252	5.6881
H10	3.5776	2.1192	3.1774	4.7623	1.0854	3.9603	5.6881	5.0252	1.8507		3.8374	5.0252
H11	3.5776	3.1774	2.1192	4.7623	3.9603	1.0854	5.0252	5.6881	5.0252	3.8374		1.8507
H12	3.1774	3.5776	2.1192	3.9603	4.7623	1.0854	3.8374	5.0252	5.6881	5.0252	1.8507

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	121.514	C1	C4	H8	121.514
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.514
C2	C5	H10	121.514	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.514
C3	C6	H12	121.514	H7	C4	H8	116.971
H9	C5	H10	116.972	H11	C6	H12	116.972

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B2PLYP=FULL/6-31G

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: B2PLYP=FULL/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)