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	hartrees
Energy at 0K	-230.466855
Energy at 298.15K	-230.471919
HF Energy	-230.466855
Nuclear repulsion energy	190.279264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3330	3006	0.00
2	A₁'	2089	1886	0.00
3	A₁'	1630	1472	0.00
4	A₁'	841	759	0.00
5	A₁"	833	752	0.00
6	A₂'	3415	3084	0.00
7	A₂'	1238	1118	0.00
8	A₂'	575	519	0.00
9	A₂"	1099	993	186.52
10	A₂"	234	211	9.44
11	E'	3416	3085	16.41
11	E'	3416	3085	16.41
12	E'	3328	3005	18.09
12	E'	3328	3005	18.09
13	E'	1871	1690	5.60
13	E'	1871	1690	5.60
14	E'	1597	1442	15.33
14	E'	1597	1442	15.33
15	E'	1260	1137	17.96
15	E'	1260	1137	17.96
16	E'	854	771	19.05
16	E'	854	771	19.05
17	E'	250	225	0.00
17	E'	250	225	0.00
18	E"	1099	992	0.00
18	E"	1099	992	0.00
19	E"	866	782	0.00
19	E"	866	782	0.00
20	E"	396	357	0.00
20	E"	396	357	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.838
C2	0.725	-0.419
C3	-0.725	-0.419
C4	0.000	2.155
C5	1.866	-1.078
C6	-1.866	-1.078
H7	-0.915	2.715
H8	0.915	2.715
H9	2.809	-0.565
H10	1.894	-2.150
H11	-1.894	-2.150
H12	-2.809	-0.565

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4509	1.4509	1.3175	2.6742	2.6742	2.0887	2.0887	3.1397	3.5375	3.5375	3.1397
C2	1.4509		1.4509	2.6742	1.3175	2.6742	3.5375	3.1397	2.0887	2.0887	3.1397	3.5375
C3	1.4509	1.4509		2.6742	2.6742	1.3175	3.1397	3.5375	3.5375	3.1397	2.0887	2.0887
C4	1.3175	2.6742	2.6742		3.7328	3.7328	1.0731	1.0731	3.9101	4.7035	4.7035	3.9101
C5	2.6742	1.3175	2.6742	3.7328		3.7328	4.7035	3.9101	1.0731	1.0731	3.9101	4.7035
C6	2.6742	2.6742	1.3175	3.7328	3.7328		3.9101	4.7035	4.7035	3.9101	1.0731	1.0731
H7	2.0887	3.5375	3.1397	1.0731	4.7035	3.9101		1.8308	4.9628	5.6181	4.9628	3.7874
H8	2.0887	3.1397	3.5375	1.0731	3.9101	4.7035	1.8308		3.7874	4.9628	5.6181	4.9628
H9	3.1397	2.0887	3.5375	3.9101	1.0731	4.7035	4.9628	3.7874		1.8308	4.9628	5.6181
H10	3.5375	2.0887	3.1397	4.7035	1.0731	3.9101	5.6181	4.9628	1.8308		3.7874	4.9628
H11	3.5375	3.1397	2.0887	4.7035	3.9101	1.0731	4.9628	5.6181	4.9628	3.7874		1.8308
H12	3.1397	3.5375	2.0887	3.9101	4.7035	1.0731	3.7874	4.9628	5.6181	4.9628	1.8308

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	121.456	C1	C4	H8	121.456
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.456
C2	C5	H10	121.456	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.456
C3	C6	H12	121.456	H7	C4	H8	117.088
H9	C5	H10	117.088	H11	C6	H12	117.088

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: HF/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	0.023
2	C	0.023
3	C	0.023
4	C	-0.379
5	C	-0.379
6	C	-0.379
7	H	0.178
8	H	0.178
9	H	0.178
10	H	0.178
11	H	0.178
12	H	0.178

<r²>	166.955
(<r²>)^1/2	12.921

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)