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	hartrees
Energy at 0K	-231.036589
Energy at 298.15K	-231.040716
HF Energy	-230.460556
Nuclear repulsion energy	186.499525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3128	3001	0.00
2	A₁'	1897	1820	0.00
3	A₁'	1514	1453	0.00
4	A₁'	767	736	0.00
5	A₁"	744	713	0.00
6	A₂'	3210	3080	0.00
7	A₂'	1126	1081	0.00
8	A₂'	522	501	0.00
9	A₂"	899	862	134.16
10	A₂"	171	164	5.30
11	E'	3211	3081	21.50
11	E'	3211	3081	21.50
12	E'	3126	3000	17.72
12	E'	3126	3000	17.72
13	E'	1695	1626	6.93
13	E'	1695	1626	6.93
14	E'	1478	1418	7.41
14	E'	1478	1418	7.41
15	E'	1154	1107	5.82
15	E'	1154	1107	5.82
16	E'	771	740	6.77
16	E'	771	740	6.77
17	E'	226	217	0.12
17	E'	226	217	0.12
18	E"	889	853	0.00
18	E"	889	853	0.00
19	E"	734	704	0.00
19	E"	734	704	0.00
20	E"	233	224	0.00
20	E"	233	224	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.854
C2	0.739	-0.427
C3	-0.739	-0.427
C4	0.000	2.200
C5	1.905	-1.100
C6	-1.905	-1.100
H7	-0.930	2.773
H8	0.930	2.773
H9	2.867	-0.581
H10	1.936	-2.192
H11	-1.936	-2.192
H12	-2.867	-0.581

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4785	1.4785	1.3460	2.7285	2.7285	2.1330	2.1330	3.2055	3.6092	3.6092	3.2055
C2	1.4785		1.4785	2.7285	1.3460	2.7285	3.6092	3.2055	2.1330	2.1330	3.2055	3.6092
C3	1.4785	1.4785		2.7285	2.7285	1.3460	3.2055	3.6092	3.6092	3.2055	2.1330	2.1330
C4	1.3460	2.7285	2.7285		3.8098	3.8098	1.0928	1.0928	3.9935	4.7997	4.7997	3.9935
C5	2.7285	1.3460	2.7285	3.8098		3.8098	4.7997	3.9935	1.0928	1.0928	3.9935	4.7997
C6	2.7285	2.7285	1.3460	3.8098	3.8098		3.9935	4.7997	4.7997	3.9935	1.0928	1.0928
H7	2.1330	3.6092	3.2055	1.0928	4.7997	3.9935		1.8606	5.0661	5.7333	5.0661	3.8727
H8	2.1330	3.2055	3.6092	1.0928	3.9935	4.7997	1.8606		3.8727	5.0661	5.7333	5.0661
H9	3.2055	2.1330	3.6092	3.9935	1.0928	4.7997	5.0661	3.8727		1.8606	5.0661	5.7333
H10	3.6092	2.1330	3.2055	4.7997	1.0928	3.9935	5.7333	5.0661	1.8606		3.8727	5.0661
H11	3.6092	3.2055	2.1330	4.7997	3.9935	1.0928	5.0661	5.7333	5.0661	3.8727		1.8606
H12	3.2055	3.6092	2.1330	3.9935	4.7997	1.0928	3.8727	5.0661	5.7333	5.0661	1.8606

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	121.648	C1	C4	H8	121.648
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.648
C2	C5	H10	121.648	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.648
C3	C6	H12	121.648	H7	C4	H8	116.705
H9	C5	H10	116.705	H11	C6	H12	116.705

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: CCD/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: CCD/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)