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	hartrees
Energy at 0K	-230.627372
Energy at 298.15K	-230.632338
HF Energy	-230.627372
Nuclear repulsion energy	191.143274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3296	2995	0.00
2	A₁'	2028	1843	0.00
3	A₁'	1594	1448	0.00
4	A₁'	839	762	0.00
5	A₁"	814	740	0.00
6	A₂'	3383	3073	0.00
7	A₂'	1199	1089	0.00
8	A₂'	550	500	0.00
9	A₂"	1049	953	159.19
10	A₂"	231	210	9.95
11	E'	3383	3074	8.31
11	E'	3383	3074	8.31
12	E'	3296	2995	13.44
12	E'	3296	2995	13.44
13	E'	1838	1670	3.00
13	E'	1838	1670	3.00
14	E'	1559	1417	18.30
14	E'	1559	1417	18.30
15	E'	1223	1111	13.57
15	E'	1223	1111	13.57
16	E'	851	774	20.21
16	E'	851	774	20.21
17	E'	243	221	0.09
17	E'	243	221	0.09
18	E"	1045	950	0.00
18	E"	1045	950	0.00
19	E"	849	771	0.00
19	E"	849	771	0.00
20	E"	377	343	0.00
20	E"	377	343	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.832
C2	0.720	-0.416
C3	-0.720	-0.416
C4	0.000	2.145
C5	1.857	-1.072
C6	-1.857	-1.072
H7	-0.919	2.700
H8	0.919	2.700
H9	2.798	-0.554
H10	1.878	-2.146
H11	-1.878	-2.146
H12	-2.798	-0.554

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4406	1.4406	1.3128	2.6598	2.6598	2.0821	2.0821	3.1221	3.5209	3.5209	3.1221
C2	1.4406		1.4406	2.6598	1.3128	2.6598	3.5209	3.1221	2.0821	2.0821	3.1221	3.5209
C3	1.4406	1.4406		2.6598	2.6598	1.3128	3.1221	3.5209	3.5209	3.1221	2.0821	2.0821
C4	1.3128	2.6598	2.6598		3.7144	3.7144	1.0742	1.0742	3.8870	4.6839	4.6839	3.8870
C5	2.6598	1.3128	2.6598	3.7144		3.7144	4.6839	3.8870	1.0742	1.0742	3.8870	4.6839
C6	2.6598	2.6598	1.3128	3.7144	3.7144		3.8870	4.6839	4.6839	3.8870	1.0742	1.0742
H7	2.0821	3.5209	3.1221	1.0742	4.6839	3.8870		1.8389	4.9401	5.5958	4.9401	3.7569
H8	2.0821	3.1221	3.5209	1.0742	3.8870	4.6839	1.8389		3.7569	4.9401	5.5958	4.9401
H9	3.1221	2.0821	3.5209	3.8870	1.0742	4.6839	4.9401	3.7569		1.8389	4.9401	5.5958
H10	3.5209	2.0821	3.1221	4.6839	1.0742	3.8870	5.5958	4.9401	1.8389		3.7569	4.9401
H11	3.5209	3.1221	2.0821	4.6839	3.8870	1.0742	4.9401	5.5958	4.9401	3.7569		1.8389
H12	3.1221	3.5209	2.0821	3.8870	4.6839	1.0742	3.7569	4.9401	5.5958	4.9401	1.8389

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	121.133	C1	C4	H8	121.133
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.133
C2	C5	H10	121.133	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.133
C3	C6	H12	121.133	H7	C4	H8	117.735
H9	C5	H10	117.735	H11	C6	H12	117.735

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: HF/TZVP

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	0.022
2	C	0.022
3	C	0.022
4	C	-0.249
5	C	-0.249
6	C	-0.249
7	H	0.114
8	H	0.114
9	H	0.114
10	H	0.114
11	H	0.114
12	H	0.114

<r²>	165.683
(<r²>)^1/2	12.872

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)