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	hartrees
Energy at 0K	-232.024863
Energy at 298.15K	-232.029254
HF Energy	-232.024863
Nuclear repulsion energy	188.462782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3070	3053	0.00
2	A₁'	1823	1813	0.00
3	A₁'	1447	1439	0.00
4	A₁'	774	770	0.00
5	A₁"	728	724	0.00
6	A₂'	3150	3133	0.00
7	A₂'	1076	1070	0.00
8	A₂'	496	493	0.00
9	A₂"	858	853	94.53
10	A₂"	218	217	3.17
11	E'	3151	3134	9.95
11	E'	3151	3134	9.96
12	E'	3069	3052	12.48
12	E'	3069	3052	12.48
13	E'	1618	1609	3.05
13	E'	1618	1609	3.05
14	E'	1412	1405	4.99
14	E'	1412	1405	4.99
15	E'	1101	1095	2.09
15	E'	1101	1095	2.09
16	E'	775	771	4.97
16	E'	775	771	4.97
17	E'	221	220	0.01
17	E'	221	220	0.01
18	E"	854	849	0.00
18	E"	854	849	0.00
19	E"	744	740	0.00
19	E"	744	740	0.00
20	E"	341	339	0.00
20	E"	341	339	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.836
C2	0.724	-0.418
C3	-0.724	-0.418
C4	0.000	2.177
C5	1.885	-1.088
C6	-1.885	-1.088
H7	-0.931	2.745
H8	0.931	2.745
H9	2.843	-0.566
H10	1.912	-2.179
H11	-1.912	-2.179
H12	-2.843	-0.566

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4475	1.4475	1.3411	2.6937	2.6937	2.1248	2.1248	3.1701	3.5702	3.5702	3.1701
C2	1.4475		1.4475	2.6937	1.3411	2.6937	3.5702	3.1701	2.1248	2.1248	3.1701	3.5702
C3	1.4475	1.4475		2.6937	2.6937	1.3411	3.1701	3.5702	3.5702	3.1701	2.1248	2.1248
C4	1.3411	2.6937	2.6937		3.7703	3.7703	1.0913	1.0913	3.9507	4.7573	4.7573	3.9507
C5	2.6937	1.3411	2.6937	3.7703		3.7703	4.7573	3.9507	1.0913	1.0913	3.9507	4.7573
C6	2.6937	2.6937	1.3411	3.7703	3.7703		3.9507	4.7573	4.7573	3.9507	1.0913	1.0913
H7	2.1248	3.5702	3.1701	1.0913	4.7573	3.9507		1.8628	5.0215	5.6867	5.0215	3.8239
H8	2.1248	3.1701	3.5702	1.0913	3.9507	4.7573	1.8628		3.8239	5.0215	5.6867	5.0215
H9	3.1701	2.1248	3.5702	3.9507	1.0913	4.7573	5.0215	3.8239		1.8628	5.0215	5.6867
H10	3.5702	2.1248	3.1701	4.7573	1.0913	3.9507	5.6867	5.0215	1.8628		3.8239	5.0215
H11	3.5702	3.1701	2.1248	4.7573	3.9507	1.0913	5.0215	5.6867	5.0215	3.8239		1.8628
H12	3.1701	3.5702	2.1248	3.9507	4.7573	1.0913	3.8239	5.0215	5.6867	5.0215	1.8628

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	121.405	C1	C4	H8	121.405
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.405
C2	C5	H10	121.405	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.405
C3	C6	H12	121.405	H7	C4	H8	117.189
H9	C5	H10	117.189	H11	C6	H12	117.189

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: BLYP/6-31G(2df,p)

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	0.213
2	C	0.213
3	C	0.213
4	C	-0.413
5	C	-0.413
6	C	-0.413
7	H	0.100
8	H	0.100
9	H	0.100
10	H	0.100
11	H	0.100
12	H	0.100

<r²>	169.618
(<r²>)^1/2	13.024

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)