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	hartrees
Energy at 0K	-231.885986
Energy at 298.15K	-231.890330
HF Energy	-231.885986
Nuclear repulsion energy	188.933185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3071	3050	0.00
2	A₁'	1832	1819	0.00
3	A₁'	1425	1415	0.00
4	A₁'	783	778	0.00
5	A₁"	720	715	0.00
6	A₂'	3157	3135	0.00
7	A₂'	1066	1059	0.00
8	A₂'	493	490	0.00
9	A₂"	858	852	120.02
10	A₂"	209	208	6.44
11	E'	3158	3136	7.22
11	E'	3158	3136	7.22
12	E'	3071	3050	10.85
12	E'	3071	3050	10.85
13	E'	1625	1614	1.13
13	E'	1625	1614	1.13
14	E'	1393	1383	8.44
14	E'	1393	1383	8.44
15	E'	1093	1086	2.42
15	E'	1093	1086	2.42
16	E'	782	777	4.62
16	E'	782	777	4.62
17	E'	217	215	0.00
17	E'	217	215	0.00
18	E"	852	847	0.00
18	E"	852	847	0.00
19	E"	738	733	0.00
19	E"	738	733	0.00
20	E"	323	321	0.00
20	E"	323	321	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.832
C2	0.721	-0.416
C3	-0.721	-0.416
C4	0.000	2.172
C5	1.881	-1.086
C6	-1.881	-1.086
H7	-0.933	2.736
H8	0.933	2.736
H9	2.836	-0.560
H10	1.903	-2.176
H11	-1.903	-2.176
H12	-2.836	-0.560

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4418	1.4418	1.3392	2.6864	2.6864	2.1197	2.1197	3.1591	3.5596	3.5596	3.1591
C2	1.4418		1.4418	2.6864	1.3392	2.6864	3.5596	3.1591	2.1197	2.1197	3.1591	3.5596
C3	1.4418	1.4418		2.6864	2.6864	1.3392	3.1591	3.5596	3.5596	3.1591	2.1197	2.1197
C4	1.3392	2.6864	2.6864		3.7613	3.7613	1.0904	1.0904	3.9373	4.7457	4.7457	3.9373
C5	2.6864	1.3392	2.6864	3.7613		3.7613	4.7457	3.9373	1.0904	1.0904	3.9373	4.7457
C6	2.6864	2.6864	1.3392	3.7613	3.7613		3.9373	4.7457	4.7457	3.9373	1.0904	1.0904
H7	2.1197	3.5596	3.1591	1.0904	4.7457	3.9373		1.8662	5.0065	5.6716	5.0065	3.8054
H8	2.1197	3.1591	3.5596	1.0904	3.9373	4.7457	1.8662		3.8054	5.0065	5.6716	5.0065
H9	3.1591	2.1197	3.5596	3.9373	1.0904	4.7457	5.0065	3.8054		1.8662	5.0065	5.6716
H10	3.5596	2.1197	3.1591	4.7457	1.0904	3.9373	5.6716	5.0065	1.8662		3.8054	5.0065
H11	3.5596	3.1591	2.1197	4.7457	3.9373	1.0904	5.0065	5.6716	5.0065	3.8054		1.8662
H12	3.1591	3.5596	2.1197	3.9373	4.7457	1.0904	3.8054	5.0065	5.6716	5.0065	1.8662

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	121.157	C1	C4	H8	121.157
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.157
C2	C5	H10	121.157	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.157
C3	C6	H12	121.157	H7	C4	H8	117.687
H9	C5	H10	117.687	H11	C6	H12	117.687

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: PBEPBE/cc-pVTZ

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	0.038
2	C	0.038
3	C	0.038
4	C	-0.256
5	C	-0.256
6	C	-0.256
7	H	0.109
8	H	0.109
9	H	0.109
10	H	0.109
11	H	0.109
12	H	0.109

<r²>	169.059
(<r²>)^1/2	13.002

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)