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	hartrees
Energy at 0K	-230.482342
Energy at 298.15K	-230.487392
HF Energy	-230.482342
Nuclear repulsion energy	189.217447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3337	3003	0.00
2	A₁'	2074	1867	0.00
3	A₁'	1615	1453	0.00
4	A₁'	828	745	0.00
5	A₁"	825	743	0.00
6	A₂'	3441	3096	0.00
7	A₂'	1214	1093	0.00
8	A₂'	568	512	0.00
9	A₂"	1107	996	240.81
10	A₂"	243	219	16.58
11	E'	3442	3098	19.79
11	E'	3442	3098	19.79
12	E'	3336	3002	21.78
12	E'	3336	3002	21.78
13	E'	1850	1665	3.70
13	E'	1850	1665	3.70
14	E'	1583	1424	27.20
14	E'	1583	1424	27.20
15	E'	1239	1115	23.96
15	E'	1239	1115	23.96
16	E'	847	763	20.82
16	E'	847	763	20.82
17	E'	248	223	0.02
17	E'	248	223	0.02
18	E"	1105	994	0.00
18	E"	1105	994	0.00
19	E"	857	772	0.00
19	E"	857	772	0.00
20	E"	404	364	0.00
20	E"	404	364	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	2.169
C5	1.879	-1.085
C6	-1.879	-1.085
H7	-0.918	2.727
H8	0.918	2.727
H9	2.820	-0.569
H10	1.903	-2.158
H11	-1.903	-2.158
H12	-2.820	-0.569

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4603	1.4603	1.3261	2.6918	2.6918	2.0954	2.0954	3.1540	3.5536	3.5536	3.1540
C2	1.4603		1.4603	2.6918	1.3261	2.6918	3.5536	3.1540	2.0954	2.0954	3.1540	3.5536
C3	1.4603	1.4603		2.6918	2.6918	1.3261	3.1540	3.5536	3.5536	3.1540	2.0954	2.0954
C4	1.3261	2.6918	2.6918		3.7573	3.7573	1.0737	1.0737	3.9308	4.7272	4.7272	3.9308
C5	2.6918	1.3261	2.6918	3.7573		3.7573	4.7272	3.9308	1.0737	1.0737	3.9308	4.7272
C6	2.6918	2.6918	1.3261	3.7573	3.7573		3.9308	4.7272	4.7272	3.9308	1.0737	1.0737
H7	2.0954	3.5536	3.1540	1.0737	4.7272	3.9308		1.8352	4.9833	5.6407	4.9833	3.8055
H8	2.0954	3.1540	3.5536	1.0737	3.9308	4.7272	1.8352		3.8055	4.9833	5.6407	4.9833
H9	3.1540	2.0954	3.5536	3.9308	1.0737	4.7272	4.9833	3.8055		1.8352	4.9833	5.6407
H10	3.5536	2.0954	3.1540	4.7272	1.0737	3.9308	5.6407	4.9833	1.8352		3.8055	4.9833
H11	3.5536	3.1540	2.0954	4.7272	3.9308	1.0737	4.9833	5.6407	4.9833	3.8055		1.8352
H12	3.1540	3.5536	2.0954	3.9308	4.7272	1.0737	3.8055	4.9833	5.6407	4.9833	1.8352

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	121.286	C1	C4	H8	121.286
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.286
C2	C5	H10	121.286	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.286
C3	C6	H12	121.286	H7	C4	H8	117.427
H9	C5	H10	117.427	H11	C6	H12	117.427

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: HF/LANL2DZ

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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Number	Element	Mulliken
1	C	0.089
2	C	0.089
3	C	0.089
4	C	-0.506
5	C	-0.506
6	C	-0.506
7	H	0.208
8	H	0.208
9	H	0.208
10	H	0.208
11	H	0.208
12	H	0.208

<r²>	168.967
(<r²>)^1/2	12.999

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)