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	hartrees
Energy at 0K	-231.916616
Energy at 298.15K	-231.921195
HF Energy	-231.603502
Nuclear repulsion energy	189.877657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3180	3180	0.00
2	A₁'	1902	1902	0.00
3	A₁'	1492	1492	0.00
4	A₁'	799	799	0.00
5	A₁"	761	761	0.00
6	A₂'	3269	3269	0.00
7	A₂'	1113	1113	0.00
8	A₂'	510	510	0.00
9	A₂"	909	909	104.08
10	A₂"	221	221	4.26
11	E'	3270	3270	5.18
11	E'	3270	3270	5.19
12	E'	3179	3179	6.26
12	E'	3179	3179	6.27
13	E'	1692	1692	5.91
13	E'	1692	1692	5.91
14	E'	1459	1459	8.69
14	E'	1459	1459	8.69
15	E'	1139	1139	3.31
15	E'	1139	1139	3.31
16	E'	807	807	6.21
16	E'	807	807	6.20
17	E'	226	226	0.01
17	E'	226	226	0.01
18	E"	904	904	0.00
18	E"	904	904	0.00
19	E"	780	780	0.00
19	E"	780	780	0.00
20	E"	352	352	0.00
20	E"	352	352	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.831
C2	0.720	-0.415
C3	-0.720	-0.415
C4	0.000	2.161
C5	1.871	-1.080
C6	-1.871	-1.080
H7	-0.926	2.722
H8	0.926	2.722
H9	2.820	-0.559
H10	1.894	-2.162
H11	-1.894	-2.162
H12	-2.820	-0.559

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4393	1.4393	1.3296	2.6748	2.6748	2.1050	2.1050	3.1438	3.5423	3.5423	3.1438
C2	1.4393		1.4393	2.6748	1.3296	2.6748	3.5423	3.1438	2.1050	2.1050	3.1438	3.5423
C3	1.4393	1.4393		2.6748	2.6748	1.3296	3.1438	3.5423	3.5423	3.1438	2.1050	2.1050
C4	1.3296	2.6748	2.6748		3.7423	3.7423	1.0823	1.0823	3.9177	4.7198	4.7198	3.9177
C5	2.6748	1.3296	2.6748	3.7423		3.7423	4.7198	3.9177	1.0823	1.0823	3.9177	4.7198
C6	2.6748	2.6748	1.3296	3.7423	3.7423		3.9177	4.7198	4.7198	3.9177	1.0823	1.0823
H7	2.1050	3.5423	3.1438	1.0823	4.7198	3.9177		1.8513	4.9791	5.6395	4.9791	3.7882
H8	2.1050	3.1438	3.5423	1.0823	3.9177	4.7198	1.8513		3.7882	4.9791	5.6395	4.9791
H9	3.1438	2.1050	3.5423	3.9177	1.0823	4.7198	4.9791	3.7882		1.8513	4.9791	5.6395
H10	3.5423	2.1050	3.1438	4.7198	1.0823	3.9177	5.6395	4.9791	1.8513		3.7882	4.9791
H11	3.5423	3.1438	2.1050	4.7198	3.9177	1.0823	4.9791	5.6395	4.9791	3.7882		1.8513
H12	3.1438	3.5423	2.1050	3.9177	4.7198	1.0823	3.7882	4.9791	5.6395	4.9791	1.8513

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	121.215	C1	C4	H8	121.215
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.215
C2	C5	H10	121.215	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.215
C3	C6	H12	121.215	H7	C4	H8	117.570
H9	C5	H10	117.570	H11	C6	H12	117.570

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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: B2PLYP=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)