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	hartrees
Energy at 0K	-231.805399
Energy at 298.15K	-231.809715
HF Energy	-231.805399
Nuclear repulsion energy	188.125237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3096	3045	0.00
2	A₁'	1854	1823	0.00
3	A₁'	1450	1426	0.00
4	A₁'	790	777	0.00
5	A₁"	723	711	0.00
6	A₂'	3181	3128	0.00
7	A₂'	1069	1052	0.00
8	A₂'	489	481	0.00
9	A₂"	842	828	128.48
10	A₂"	213	209	3.74
11	E'	3181	3129	9.54
11	E'	3181	3129	9.53
12	E'	3096	3045	11.44
12	E'	3096	3045	11.44
13	E'	1642	1615	2.93
13	E'	1642	1615	2.93
14	E'	1415	1392	6.05
14	E'	1415	1392	6.05
15	E'	1102	1084	3.22
15	E'	1102	1084	3.22
16	E'	790	777	3.38
16	E'	790	777	3.38
17	E'	216	212	0.00
17	E'	216	212	0.00
18	E"	837	823	0.00
18	E"	837	823	0.00
19	E"	741	729	0.00
19	E"	741	729	0.00
20	E"	338	333	0.00
20	E"	338	333	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	2.181
C5	1.889	-1.091
C6	-1.889	-1.091
H7	-0.935	2.749
H8	0.935	2.749
H9	2.849	-0.565
H10	1.913	-2.185
H11	-1.913	-2.185
H12	-2.849	-0.565

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4472	1.4472	1.3456	2.6977	2.6977	2.1302	2.1302	3.1743	3.5754	3.5754	3.1743
C2	1.4472		1.4472	2.6977	1.3456	2.6977	3.5754	3.1743	2.1302	2.1302	3.1743	3.5754
C3	1.4472	1.4472		2.6977	2.6977	1.3456	3.1743	3.5754	3.5754	3.1743	2.1302	2.1302
C4	1.3456	2.6977	2.6977		3.7778	3.7778	1.0945	1.0945	3.9566	4.7668	4.7668	3.9566
C5	2.6977	1.3456	2.6977	3.7778		3.7778	4.7668	3.9566	1.0945	1.0945	3.9566	4.7668
C6	2.6977	2.6977	1.3456	3.7778	3.7778		3.9566	4.7668	4.7668	3.9566	1.0945	1.0945
H7	2.1302	3.5754	3.1743	1.0945	4.7668	3.9566		1.8707	5.0302	5.6975	5.0302	3.8268
H8	2.1302	3.1743	3.5754	1.0945	3.9566	4.7668	1.8707		3.8268	5.0302	5.6975	5.0302
H9	3.1743	2.1302	3.5754	3.9566	1.0945	4.7668	5.0302	3.8268		1.8707	5.0302	5.6975
H10	3.5754	2.1302	3.1743	4.7668	1.0945	3.9566	5.6975	5.0302	1.8707		3.8268	5.0302
H11	3.5754	3.1743	2.1302	4.7668	3.9566	1.0945	5.0302	5.6975	5.0302	3.8268		1.8707
H12	3.1743	3.5754	2.1302	3.9566	4.7668	1.0945	3.8268	5.0302	5.6975	5.0302	1.8707

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	121.284	C1	C4	H8	121.284
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.284
C2	C5	H10	121.284	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.284
C3	C6	H12	121.284	H7	C4	H8	117.433
H9	C5	H10	117.433	H11	C6	H12	117.433

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	0.142
2	C	0.142
3	C	0.142
4	C	-0.470
5	C	-0.470
6	C	-0.470
7	H	0.164
8	H	0.164
9	H	0.164
10	H	0.164
11	H	0.164
12	H	0.164

<r²>	169.840
(<r²>)^1/2	13.032

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)