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	hartrees
Energy at 0K	-36.151534
Energy at 298.15K	-36.156407
HF Energy	-36.151534
Nuclear repulsion energy	94.576529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3344	3015	0.00
2	A₁'	2075	1871	0.00
3	A₁'	1602	1444	0.00
4	A₁'	827	746	0.00
5	A₁"	807	728	0.00
6	A₂'	3432	3094	0.00
7	A₂'	1155	1041	0.00
8	A₂'	509	459	0.00
9	A₂"	1078	972	247.09
10	A₂"	230	207	16.00
11	E'	3435	3096	32.83
11	E'	3435	3096	32.83
12	E'	3342	3013	33.20
12	E'	3342	3013	33.20
13	E'	1847	1665	3.08
13	E'	1847	1665	3.08
14	E'	1566	1412	20.05
14	E'	1566	1412	20.05
15	E'	1210	1090	20.93
15	E'	1210	1090	20.93
16	E'	830	748	21.55
16	E'	830	748	21.55
17	E'	234	211	0.01
17	E'	234	211	0.01
18	E"	1073	967	0.00
18	E"	1073	967	0.00
19	E"	836	753	0.00
19	E"	836	753	0.00
20	E"	387	349	0.00
20	E"	387	349	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.853
C2	0.739	-0.427
C3	-0.739	-0.427
C4	0.000	2.202
C5	1.907	-1.101
C6	-1.907	-1.101
H7	-0.925	2.758
H8	0.925	2.758
H9	2.852	-0.578
H10	1.926	-2.180
H11	-1.926	-2.180
H12	-2.852	-0.578

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4777	1.4777	1.3490	2.7307	2.7307	2.1181	2.1181	3.1905	3.5936	3.5936	3.1905
C2	1.4777		1.4777	2.7307	1.3490	2.7307	3.5936	3.1905	2.1180	2.1181	3.1905	3.5936
C3	1.4777	1.4777		2.7307	2.7307	1.3490	3.1905	3.5936	3.5936	3.1905	2.1181	2.1180
C4	1.3490	2.7307	2.7307		3.8143	3.8143	1.0795	1.0795	3.9826	4.7873	4.7873	3.9826
C5	2.7307	1.3490	2.7307	3.8143		3.8143	4.7873	3.9826	1.0795	1.0795	3.9826	4.7873
C6	2.7307	2.7307	1.3490	3.8143	3.8143		3.9826	4.7873	4.7873	3.9826	1.0795	1.0795
H7	2.1181	3.5936	3.1905	1.0795	4.7873	3.9826		1.8503	5.0394	5.7030	5.0394	3.8527
H8	2.1181	3.1905	3.5936	1.0795	3.9826	4.7873	1.8503		3.8527	5.0394	5.7030	5.0394
H9	3.1905	2.1180	3.5936	3.9826	1.0795	4.7873	5.0394	3.8527		1.8503	5.0394	5.7030
H10	3.5936	2.1181	3.1905	4.7873	1.0795	3.9826	5.7030	5.0394	1.8503		3.8527	5.0394
H11	3.5936	3.1905	2.1181	4.7873	3.9826	1.0795	5.0394	5.7030	5.0394	3.8527		1.8503
H12	3.1905	3.5936	2.1180	3.9826	4.7873	1.0795	3.8527	5.0394	5.7030	5.0394	1.8503

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	121.018	C1	C4	H8	121.018
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.018
C2	C5	H10	121.018	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.018
C3	C6	H12	121.018	H7	C4	H8	117.963
H9	C5	H10	117.963	H11	C6	H12	117.963

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: HF/CEP-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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Number	Element	Mulliken
1	C	-0.406
2	C	-0.406
3	C	-0.406
4	C	0.053
5	C	0.053
6	C	0.053
7	H	0.176
8	H	0.176
9	H	0.176
10	H	0.176
11	H	0.176
12	H	0.176

<r²>	139.401
(<r²>)^1/2	11.807

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)