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	hartrees
Energy at 0K	-230.720140
Energy at 298.15K	-230.724518
HF Energy	-230.720140
Nuclear repulsion energy	187.592669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3076	3056	0.00
2	A₁'	1805	1793	0.00
3	A₁'	1496	1487	0.00
4	A₁'	750	745	0.00
5	A₁"	738	733	0.00
6	A₂'	3153	3133	0.00
7	A₂'	1105	1098	0.00
8	A₂'	502	499	0.00
9	A₂"	879	873	144.53
10	A₂"	210	209	6.49
11	E'	3154	3134	12.12
11	E'	3154	3134	12.12
12	E'	3075	3055	11.22
12	E'	3075	3055	11.22
13	E'	1625	1614	2.52
13	E'	1625	1614	2.52
14	E'	1460	1450	6.68
14	E'	1460	1450	6.68
15	E'	1130	1122	5.85
15	E'	1130	1122	5.85
16	E'	748	743	4.95
16	E'	748	743	4.95
17	E'	222	220	0.10
17	E'	222	220	0.10
18	E"	874	868	0.00
18	E"	874	868	0.00
19	E"	751	746	0.00
19	E"	751	746	0.00
20	E"	337	335	0.00
20	E"	337	335	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.846
C2	0.733	-0.423
C3	-0.733	-0.423
C4	0.000	2.186
C5	1.893	-1.093
C6	-1.893	-1.093
H7	-0.932	2.755
H8	0.932	2.755
H9	2.852	-0.570
H10	1.920	-2.185
H11	-1.920	-2.185
H12	-2.852	-0.570

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4652	1.4652	1.3400	2.7099	2.7099	2.1248	2.1248	3.1846	3.5879	3.5879	3.1846
C2	1.4652		1.4652	2.7099	1.3400	2.7099	3.5879	3.1846	2.1248	2.1248	3.1846	3.5879
C3	1.4652	1.4652		2.7099	2.7099	1.3400	3.1846	3.5879	3.5879	3.1846	2.1248	2.1248
C4	1.3400	2.7099	2.7099		3.7862	3.7862	1.0923	1.0923	3.9665	4.7741	4.7741	3.9665
C5	2.7099	1.3400	2.7099	3.7862		3.7862	4.7741	3.9665	1.0923	1.0923	3.9665	4.7741
C6	2.7099	2.7099	1.3400	3.7862	3.7862		3.9665	4.7741	4.7741	3.9665	1.0923	1.0923
H7	2.1248	3.5879	3.1846	1.0923	4.7741	3.9665		1.8644	5.0381	5.7046	5.0381	3.8402
H8	2.1248	3.1846	3.5879	1.0923	3.9665	4.7741	1.8644		3.8402	5.0381	5.7046	5.0381
H9	3.1846	2.1248	3.5879	3.9665	1.0923	4.7741	5.0381	3.8402		1.8644	5.0381	5.7046
H10	3.5879	2.1248	3.1846	4.7741	1.0923	3.9665	5.7046	5.0381	1.8644		3.8402	5.0381
H11	3.5879	3.1846	2.1248	4.7741	3.9665	1.0923	5.0381	5.7046	5.0381	3.8402		1.8644
H12	3.1846	3.5879	2.1248	3.9665	4.7741	1.0923	3.8402	5.0381	5.7046	5.0381	1.8644

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	121.416	C1	C4	H8	121.416
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.416
C2	C5	H10	121.416	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.416
C3	C6	H12	121.416	H7	C4	H8	117.168
H9	C5	H10	117.168	H11	C6	H12	117.168

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: BLYP/3-21G*

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	0.127
2	C	0.127
3	C	0.127
4	C	-0.490
5	C	-0.490
6	C	-0.490
7	H	0.182
8	H	0.182
9	H	0.182
10	H	0.182
11	H	0.182
12	H	0.182

<r²>	170.953
(<r²>)^1/2	13.075

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)