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	hartrees
Energy at 0K	-231.619057
Energy at 298.15K	-231.623546
HF Energy	-230.636297
Nuclear repulsion energy	189.565380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3173	3037	0.00
2	A₁'	1922	1839	0.00
3	A₁'	1495	1431	0.00
4	A₁'	798	764	0.00
5	A₁"	726	695	0.00
6	A₂'	3264	3123	0.00
7	A₂'	1116	1068	0.00
8	A₂'	501	479	0.00
9	A₂"	929	889	114.68
10	A₂"	207	198	8.65
11	E'	3264	3124	4.87
11	E'	3264	3124	4.87
12	E'	3172	3036	7.70
12	E'	3172	3036	7.70
13	E'	1721	1647	3.60
13	E'	1721	1647	3.60
14	E'	1462	1399	11.98
14	E'	1462	1399	11.98
15	E'	1143	1094	3.53
15	E'	1143	1094	3.53
16	E'	804	770	9.94
16	E'	804	770	9.94
17	E'	224	214	0.00
17	E'	224	214	0.00
18	E"	919	880	0.00
18	E"	919	880	0.00
19	E"	756	723	0.00
19	E"	756	723	0.00
20	E"	323	309	0.00
20	E"	323	309	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	2.165
C5	1.875	-1.082
C6	-1.875	-1.082
H7	-0.927	2.720
H8	0.927	2.720
H9	2.820	-0.557
H10	1.892	-2.163
H11	-1.892	-2.163
H12	-2.820	-0.557

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4473	1.4473	1.3289	2.6818	2.6818	2.1006	2.1006	3.1449	3.5461	3.5461	3.1449
C2	1.4473		1.4473	2.6818	1.3289	2.6818	3.5461	3.1449	2.1006	2.1006	3.1449	3.5461
C3	1.4473	1.4473		2.6818	2.6818	1.3289	3.1449	3.5461	3.5461	3.1449	2.1006	2.1006
C4	1.3289	2.6818	2.6818		3.7491	3.7491	1.0812	1.0812	3.9190	4.7235	4.7235	3.9190
C5	2.6818	1.3289	2.6818	3.7491		3.7491	4.7235	3.9190	1.0812	1.0812	3.9190	4.7235
C6	2.6818	2.6818	1.3289	3.7491	3.7491		3.9190	4.7235	4.7235	3.9190	1.0812	1.0812
H7	2.1006	3.5461	3.1449	1.0812	4.7235	3.9190		1.8546	4.9782	5.6393	4.9782	3.7847
H8	2.1006	3.1449	3.5461	1.0812	3.9190	4.7235	1.8546		3.7847	4.9782	5.6393	4.9782
H9	3.1449	2.1006	3.5461	3.9190	1.0812	4.7235	4.9782	3.7847		1.8546	4.9782	5.6393
H10	3.5461	2.1006	3.1449	4.7235	1.0812	3.9190	5.6393	4.9782	1.8546		3.7847	4.9782
H11	3.5461	3.1449	2.1006	4.7235	3.9190	1.0812	4.9782	5.6393	4.9782	3.7847		1.8546
H12	3.1449	3.5461	2.1006	3.9190	4.7235	1.0812	3.7847	4.9782	5.6393	4.9782	1.8546

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	120.944	C1	C4	H8	120.944
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	120.944
C2	C5	H10	120.944	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	120.944
C3	C6	H12	120.944	H7	C4	H8	118.111
H9	C5	H10	118.111	H11	C6	H12	118.111

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: CCD/aug-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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All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)