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	hartrees
Energy at 0K	-230.474949
Energy at 298.15K	-230.479487
HF Energy	-230.292134
Nuclear repulsion energy	188.724956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3174	3174	0.00
2	A₁'	1877	1877	0.00
3	A₁'	1545	1545	0.00
4	A₁'	766	766	0.00
5	A₁"	773	773	0.00
6	A₂'	3256	3256	0.00
7	A₂'	1147	1147	0.00
8	A₂'	526	526	0.00
9	A₂"	936	936	151.80
10	A₂"	210	210	8.09
11	E'	3257	3257	8.74
11	E'	3257	3257	8.74
12	E'	3173	3173	7.89
12	E'	3173	3173	7.89
13	E'	1694	1694	4.55
13	E'	1694	1694	4.55
14	E'	1511	1511	8.75
14	E'	1511	1511	8.75
15	E'	1173	1173	8.92
15	E'	1173	1173	8.92
16	E'	774	774	7.35
16	E'	774	774	7.35
17	E'	230	230	0.12
17	E'	230	230	0.12
18	E"	931	931	0.00
18	E"	931	931	0.00
19	E"	783	783	0.00
19	E"	783	783	0.00
20	E"	333	333	0.00
20	E"	333	333	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	2.173
C5	1.882	-1.086
C6	-1.882	-1.086
H7	-0.925	2.738
H8	0.925	2.738
H9	2.833	-0.568
H10	1.908	-2.170
H11	-1.908	-2.170
H12	-2.833	-0.568

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4604	1.4604	1.3296	2.6951	2.6951	2.1083	2.1083	3.1653	3.5666	3.5666	3.1653
C2	1.4604		1.4604	2.6951	1.3296	2.6951	3.5666	3.1653	2.1083	2.1083	3.1653	3.5666
C3	1.4604	1.4604		2.6951	2.6951	1.3296	3.1653	3.5666	3.5666	3.1653	2.1083	2.1083
C4	1.3296	2.6951	2.6951		3.7633	3.7633	1.0839	1.0839	3.9419	4.7435	4.7435	3.9419
C5	2.6951	1.3296	2.6951	3.7633		3.7633	4.7435	3.9419	1.0839	1.0839	3.9419	4.7435
C6	2.6951	2.6951	1.3296	3.7633	3.7633		3.9419	4.7435	4.7435	3.9419	1.0839	1.0839
H7	2.1083	3.5666	3.1653	1.0839	4.7435	3.9419		1.8500	5.0052	5.6668	5.0052	3.8169
H8	2.1083	3.1653	3.5666	1.0839	3.9419	4.7435	1.8500		3.8169	5.0052	5.6668	5.0052
H9	3.1653	2.1083	3.5666	3.9419	1.0839	4.7435	5.0052	3.8169		1.8500	5.0052	5.6668
H10	3.5666	2.1083	3.1653	4.7435	1.0839	3.9419	5.6668	5.0052	1.8500		3.8169	5.0052
H11	3.5666	3.1653	2.1083	4.7435	3.9419	1.0839	5.0052	5.6668	5.0052	3.8169		1.8500
H12	3.1653	3.5666	2.1083	3.9419	4.7435	1.0839	3.8169	5.0052	5.6668	5.0052	1.8500

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	121.415	C1	C4	H8	121.415
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.415
C2	C5	H10	121.415	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.415
C3	C6	H12	121.415	H7	C4	H8	117.170
H9	C5	H10	117.170	H11	C6	H12	117.170

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B2PLYP=FULL/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)