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	hartrees
Energy at 0K	-232.091425
Energy at 298.15K	-232.095763
HF Energy	-232.091425
Nuclear repulsion energy	188.549451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3065	3057	0.00
2	A₁'	1799	1794	0.00
3	A₁'	1445	1441	0.00
4	A₁'	773	771	0.00
5	A₁"	716	715	0.00
6	A₂'	3146	3138	0.00
7	A₂'	1079	1076	0.00
8	A₂'	497	496	0.00
9	A₂"	859	857	135.37
10	A₂"	207	207	7.70
11	E'	3146	3138	10.00
11	E'	3146	3138	10.00
12	E'	3064	3057	14.03
12	E'	3064	3057	14.03
13	E'	1606	1602	0.53
13	E'	1606	1602	0.53
14	E'	1409	1405	7.01
14	E'	1409	1405	7.01
15	E'	1101	1098	3.25
15	E'	1101	1098	3.25
16	E'	770	768	6.00
16	E'	770	768	6.00
17	E'	219	219	0.00
17	E'	219	219	0.00
18	E"	851	849	0.00
18	E"	851	849	0.00
19	E"	734	732	0.00
19	E"	734	732	0.00
20	E"	326	325	0.00
20	E"	326	325	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.835
C2	0.723	-0.417
C3	-0.723	-0.417
C4	0.000	2.177
C5	1.885	-1.088
C6	-1.885	-1.088
H7	-0.931	2.742
H8	0.931	2.742
H9	2.840	-0.564
H10	1.909	-2.178
H11	-1.909	-2.178
H12	-2.840	-0.564

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4462	1.4462	1.3417	2.6931	2.6931	2.1223	2.1223	3.1664	3.5665	3.5665	3.1664
C2	1.4462		1.4462	2.6931	1.3417	2.6931	3.5665	3.1664	2.1223	2.1223	3.1664	3.5665
C3	1.4462	1.4462		2.6931	2.6931	1.3417	3.1664	3.5665	3.5665	3.1664	2.1223	2.1223
C4	1.3417	2.6931	2.6931		3.7701	3.7701	1.0895	1.0895	3.9474	4.7543	4.7543	3.9474
C5	2.6931	1.3417	2.6931	3.7701		3.7701	4.7543	3.9474	1.0895	1.0895	3.9474	4.7543
C6	2.6931	2.6931	1.3417	3.7701	3.7701		3.9474	4.7543	4.7543	3.9474	1.0895	1.0895
H7	2.1223	3.5665	3.1664	1.0895	4.7543	3.9474		1.8626	5.0158	5.6807	5.0158	3.8181
H8	2.1223	3.1664	3.5665	1.0895	3.9474	4.7543	1.8626		3.8181	5.0158	5.6807	5.0158
H9	3.1664	2.1223	3.5665	3.9474	1.0895	4.7543	5.0158	3.8181		1.8626	5.0158	5.6807
H10	3.5665	2.1223	3.1664	4.7543	1.0895	3.9474	5.6807	5.0158	1.8626		3.8181	5.0158
H11	3.5665	3.1664	2.1223	4.7543	3.9474	1.0895	5.0158	5.6807	5.0158	3.8181		1.8626
H12	3.1664	3.5665	2.1223	3.9474	4.7543	1.0895	3.8181	5.0158	5.6807	5.0158	1.8626

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	121.261	C1	C4	H8	121.261
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.261
C2	C5	H10	121.261	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.261
C3	C6	H12	121.261	H7	C4	H8	117.478
H9	C5	H10	117.478	H11	C6	H12	117.478

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: BLYP/TZVP

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	-0.033
2	C	-0.033
3	C	-0.033
4	C	-0.199
5	C	-0.199
6	C	-0.199
7	H	0.116
8	H	0.116
9	H	0.116
10	H	0.116
11	H	0.116
12	H	0.116

<r²>	170.092
(<r²>)^1/2	13.042

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)