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	hartrees
Energy at 0K	-231.456132
Energy at 298.15K	-231.460501
HF Energy	-230.568953
Nuclear repulsion energy	186.831057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3157	3041
2	A₁'	1873	1804
3	A₁'	1471	1417
4	A₁'	780	751
5	A₁"	724	698
6	A₂'	3258	3138
7	A₂'	1087	1047
8	A₂'	489	471
9	A₂"	865	834
10	A₂"	202	194
11	E'	3258	3138
11	E'	3258	3138
12	E'	3157	3041
12	E'	3157	3041
13	E'	1664	1603
13	E'	1664	1603
14	E'	1435	1382
14	E'	1435	1382
15	E'	1120	1079
15	E'	1120	1078
16	E'	787	758
16	E'	787	758
17	E'	216	208
17	E'	216	208
18	E"	859	827
18	E"	858	827
19	E"	741	714
19	E"	741	714
20	E"	334	321
20	E"	333	321

Atom	x (Å)	y (Å)
C1	0.000	0.846
C2	0.732	-0.423
C3	-0.732	-0.423
C4	0.000	2.197
C5	1.903	-1.099
C6	-1.903	-1.099
H7	-0.941	2.760
H8	0.941	2.760
H9	2.861	-0.565
H10	1.920	-2.195
H11	-1.920	-2.195
H12	-2.861	-0.565

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4646	1.4646	1.3518	2.7207	2.7207	2.1332	2.1332	3.1896	3.5959	3.5959	3.1896
C2	1.4646		1.4646	2.7207	1.3518	2.7207	3.5959	3.1896	2.1332	2.1332	3.1896	3.5959
C3	1.4646	1.4646		2.7207	2.7207	1.3518	3.1896	3.5959	3.5959	3.1896	2.1332	2.1332
C4	1.3518	2.7207	2.7207		3.8061	3.8061	1.0964	1.0964	3.9768	4.7937	4.7937	3.9768
C5	2.7207	1.3518	2.7207	3.8061		3.8061	4.7936	3.9768	1.0964	1.0964	3.9768	4.7936
C6	2.7207	2.7207	1.3518	3.8061	3.8061		3.9768	4.7936	4.7936	3.9768	1.0964	1.0964
H7	2.1332	3.5959	3.1896	1.0964	4.7936	3.9768		1.8823	5.0507	5.7216	5.0507	3.8393
H8	2.1332	3.1896	3.5959	1.0964	3.9768	4.7936	1.8823		3.8393	5.0507	5.7216	5.0507
H9	3.1896	2.1332	3.5959	3.9768	1.0964	4.7936	5.0507	3.8393		1.8823	5.0507	5.7216
H10	3.5959	2.1332	3.1896	4.7937	1.0964	3.9768	5.7216	5.0507	1.8823		3.8393	5.0507
H11	3.5959	3.1896	2.1332	4.7937	3.9768	1.0964	5.0507	5.7216	5.0507	3.8393		1.8823
H12	3.1896	3.5959	2.1332	3.9768	4.7936	1.0964	3.8393	5.0507	5.7216	5.0507	1.8823

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	120.868	C1	C4	H8	120.868
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	120.868
C2	C5	H10	120.868	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	120.868
C3	C6	H12	120.868	H7	C4	H8	118.265
H9	C5	H10	118.265	H11	C6	H12	118.265

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: CCSD(T)=FULL/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: CCSD(T)=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)