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	hartrees
Energy at 0K	-231.043188
Energy at 298.15K	-231.047319
HF Energy	-230.459902
Nuclear repulsion energy	186.299633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3118	3005	0.00
2	A₁'	1883	1815	0.00
3	A₁'	1510	1455	0.00
4	A₁'	761	733	0.00
5	A₁"	741	714	0.00
6	A₂'	3201	3084	0.00
7	A₂'	1123	1082	0.00
8	A₂'	519	500	0.00
9	A₂"	896	863	131.54
10	A₂"	172	166	5.37
11	E'	3201	3085	20.98
11	E'	3201	3085	20.98
12	E'	3117	3003	17.43
12	E'	3117	3003	17.43
13	E'	1680	1619	7.11
13	E'	1680	1619	7.11
14	E'	1474	1420	8.54
14	E'	1474	1420	8.54
15	E'	1150	1108	8.42
15	E'	1150	1108	8.42
16	E'	765	737	9.89
16	E'	765	737	9.89
17	E'	225	217	0.06
17	E'	225	217	0.06
18	E"	887	854	0.00
18	E"	887	854	0.00
19	E"	731	704	0.00
19	E"	731	704	0.00
20	E"	241	232	0.00
20	E"	241	232	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.854
C2	0.740	-0.427
C3	-0.740	-0.427
C4	0.000	2.202
C5	1.907	-1.101
C6	-1.907	-1.101
H7	-0.931	2.776
H8	0.931	2.776
H9	2.869	-0.582
H10	1.938	-2.194
H11	-1.938	-2.194
H12	-2.869	-0.582

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4796	1.4796	1.3481	2.7316	2.7316	2.1350	2.1350	3.2085	3.6123	3.6123	3.2085
C2	1.4796		1.4797	2.7316	1.3481	2.7316	3.6123	3.2085	2.1350	2.1350	3.2085	3.6123
C3	1.4796	1.4797		2.7316	2.7316	1.3481	3.2085	3.6123	3.6123	3.2085	2.1350	2.1350
C4	1.3481	2.7316	2.7316		3.8146	3.8146	1.0932	1.0932	3.9979	4.8047	4.8047	3.9979
C5	2.7316	1.3481	2.7316	3.8146		3.8146	4.8047	3.9979	1.0932	1.0932	3.9979	4.8047
C6	2.7316	2.7316	1.3481	3.8146	3.8146		3.9979	4.8047	4.8047	3.9979	1.0932	1.0932
H7	2.1350	3.6123	3.2085	1.0932	4.8047	3.9979		1.8618	5.0707	5.7384	5.0707	3.8767
H8	2.1350	3.2085	3.6123	1.0932	3.9979	4.8047	1.8618		3.8767	5.0707	5.7384	5.0707
H9	3.2085	2.1350	3.6123	3.9979	1.0932	4.8047	5.0707	3.8767		1.8618	5.0707	5.7384
H10	3.6123	2.1350	3.2085	4.8047	1.0932	3.9979	5.7384	5.0707	1.8618		3.8767	5.0707
H11	3.6123	3.2085	2.1350	4.8047	3.9979	1.0932	5.0707	5.7384	5.0707	3.8767		1.8618
H12	3.2085	3.6123	2.1350	3.9979	4.8047	1.0932	3.8767	5.0707	5.7384	5.0707	1.8618

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	121.625	C1	C4	H8	121.625
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.625
C2	C5	H10	121.625	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.625
C3	C6	H12	121.625	H7	C4	H8	116.749
H9	C5	H10	116.749	H11	C6	H12	116.749

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

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

using model chemistry: QCISD/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)