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	hartrees
Energy at 0K	-231.382360
Energy at 298.15K	-231.386813
HF Energy	-230.553156
Nuclear repulsion energy	188.814954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3181	3022	0.00
2	A₁'	1939	1841	0.00
3	A₁'	1507	1431	0.00
4	A₁'	804	764	0.00
5	A₁"	755	717	0.00
6	A₂'	3267	3103	0.00
7	A₂'	1116	1060	0.00
8	A₂'	511	486	0.00
9	A₂"	896	851	127.08
10	A₂"	204	194	4.63
11	E'	3267	3103	10.46
11	E'	3267	3103	10.46
12	E'	3181	3021	12.80
12	E'	3181	3021	12.80
13	E'	1728	1641	9.24
13	E'	1728	1641	9.24
14	E'	1472	1398	9.37
14	E'	1472	1398	9.37
15	E'	1151	1094	6.06
15	E'	1151	1094	6.06
16	E'	810	770	7.91
16	E'	810	770	7.91
17	E'	224	213	0.00
17	E'	224	213	0.00
18	E"	888	844	0.00
18	E"	888	844	0.00
19	E"	767	729	0.00
19	E"	767	729	0.00
20	E"	331	315	0.00
20	E"	331	315	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.838
C2	0.726	-0.419
C3	-0.726	-0.419
C4	0.000	2.172
C5	1.881	-1.086
C6	-1.881	-1.086
H7	-0.929	2.737
H8	0.929	2.737
H9	2.835	-0.564
H10	1.906	-2.173
H11	-1.906	-2.173
H12	-2.835	-0.564

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4510	1.4510	1.3345	2.6908	2.6908	2.1146	2.1146	3.1626	3.5635	3.5635	3.1626
C2	1.4510		1.4510	2.6908	1.3345	2.6908	3.5635	3.1626	2.1146	2.1146	3.1626	3.5635
C3	1.4510	1.4510		2.6908	2.6908	1.3345	3.1626	3.5635	3.5635	3.1626	2.1146	2.1146
C4	1.3345	2.6908	2.6908		3.7624	3.7624	1.0875	1.0875	3.9401	4.7451	4.7451	3.9401
C5	2.6908	1.3345	2.6908	3.7624		3.7624	4.7451	3.9401	1.0875	1.0875	3.9401	4.7451
C6	2.6908	2.6908	1.3345	3.7624	3.7624		3.9401	4.7451	4.7451	3.9401	1.0875	1.0875
H7	2.1146	3.5635	3.1626	1.0875	4.7451	3.9401		1.8583	5.0067	5.6702	5.0067	3.8118
H8	2.1146	3.1626	3.5635	1.0875	3.9401	4.7451	1.8583		3.8118	5.0067	5.6702	5.0067
H9	3.1626	2.1146	3.5635	3.9401	1.0875	4.7451	5.0067	3.8118		1.8583	5.0067	5.6702
H10	3.5635	2.1146	3.1626	4.7451	1.0875	3.9401	5.6702	5.0067	1.8583		3.8118	5.0067
H11	3.5635	3.1626	2.1146	4.7451	3.9401	1.0875	5.0067	5.6702	5.0067	3.8118		1.8583
H12	3.1626	3.5635	2.1146	3.9401	4.7451	1.0875	3.8118	5.0067	5.6702	5.0067	1.8583

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	121.302	C1	C4	H8	121.302
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.302
C2	C5	H10	121.302	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.302
C3	C6	H12	121.302	H7	C4	H8	117.395
H9	C5	H10	117.395	H11	C6	H12	117.395

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: CCSD=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: CCSD=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)