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	hartrees
Energy at 0K	-231.450679
Energy at 298.15K	-231.455036
HF Energy	-230.577623
Nuclear repulsion energy	187.355851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3167	3167	0.00
2	A₁'	1908	1908	0.00
3	A₁'	1480	1480	0.00
4	A₁'	788	788	0.00
5	A₁"	733	733	0.00
6	A₂'	3265	3265	0.00
7	A₂'	1096	1096	0.00
8	A₂'	493	493	0.00
9	A₂"	912	912	110.68
10	A₂"	194	194	8.55
11	E'	3266	3266	7.13
11	E'	3266	3266	7.13
12	E'	3167	3167	11.47
12	E'	3167	3167	11.47
13	E'	1701	1701	4.13
13	E'	1701	1701	4.13
14	E'	1446	1446	10.62
14	E'	1446	1446	10.62
15	E'	1127	1127	4.16
15	E'	1127	1127	4.16
16	E'	792	792	11.58
16	E'	792	792	11.58
17	E'	220	220	0.01
17	E'	220	220	0.01
18	E"	904	904	0.00
18	E"	904	904	0.00
19	E"	746	746	0.00
19	E"	746	746	0.00
20	E"	298	298	0.00
20	E"	298	298	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.845
C2	0.732	-0.422
C3	-0.732	-0.422
C4	0.000	2.191
C5	1.897	-1.095
C6	-1.897	-1.095
H7	-0.938	2.752
H8	0.938	2.752
H9	2.853	-0.564
H10	1.915	-2.188
H11	-1.915	-2.188
H12	-2.853	-0.564

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4635	1.4635	1.3456	2.7136	2.7136	2.1255	2.1255	3.1816	3.5871	3.5871	3.1816
C2	1.4635		1.4635	2.7136	1.3456	2.7136	3.5871	3.1816	2.1255	2.1255	3.1816	3.5871
C3	1.4635	1.4635		2.7136	2.7136	1.3456	3.1816	3.5871	3.5871	3.1816	2.1255	2.1255
C4	1.3456	2.7136	2.7136		3.7942	3.7942	1.0931	1.0931	3.9656	4.7792	4.7792	3.9656
C5	2.7136	1.3456	2.7136	3.7942		3.7942	4.7792	3.9656	1.0931	1.0931	3.9656	4.7792
C6	2.7136	2.7136	1.3456	3.7942	3.7942		3.9656	4.7792	4.7792	3.9656	1.0931	1.0931
H7	2.1255	3.5871	3.1816	1.0931	4.7792	3.9656		1.8752	5.0364	5.7050	5.0364	3.8298
H8	2.1255	3.1816	3.5871	1.0931	3.9656	4.7792	1.8752		3.8298	5.0364	5.7050	5.0364
H9	3.1816	2.1255	3.5871	3.9656	1.0931	4.7792	5.0364	3.8298		1.8752	5.0364	5.7050
H10	3.5871	2.1255	3.1816	4.7792	1.0931	3.9656	5.7050	5.0364	1.8752		3.8298	5.0364
H11	3.5871	3.1816	2.1255	4.7792	3.9656	1.0931	5.0364	5.7050	5.0364	3.8298		1.8752
H12	3.1816	3.5871	2.1255	3.9656	4.7792	1.0931	3.8298	5.0364	5.7050	5.0364	1.8752

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	120.933	C1	C4	H8	120.933
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	120.933
C2	C5	H10	120.933	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	120.933
C3	C6	H12	120.933	H7	C4	H8	118.135
H9	C5	H10	118.135	H11	C6	H12	118.135

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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: CCSD=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)