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	hartrees
Energy at 0K	-232.066814
Energy at 298.15K	-232.071298
HF Energy	-232.066814
Nuclear repulsion energy	189.682737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3146	3029	0.00
2	A₁'	1903	1832	0.00
3	A₁'	1477	1422	0.00
4	A₁'	804	774	0.00
5	A₁"	748	720	0.00
6	A₂'	3234	3113	0.00
7	A₂'	1105	1064	0.00
8	A₂'	505	486	0.00
9	A₂"	891	858	145.63
10	A₂"	213	205	8.45
11	E'	3235	3114	10.84
11	E'	3235	3114	10.84
12	E'	3146	3028	17.29
12	E'	3146	3028	17.30
13	E'	1693	1630	2.22
13	E'	1693	1630	2.22
14	E'	1443	1389	11.25
14	E'	1443	1389	11.24
15	E'	1132	1090	4.82
15	E'	1132	1090	4.82
16	E'	804	774	5.64
16	E'	804	774	5.64
17	E'	224	216	0.00
17	E'	224	216	0.00
18	E"	885	852	0.00
18	E"	885	852	0.00
19	E"	766	737	0.00
19	E"	766	737	0.00
20	E"	336	324	0.00
20	E"	336	324	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.831
C2	0.720	-0.416
C3	-0.720	-0.416
C4	0.000	2.162
C5	1.873	-1.081
C6	-1.873	-1.081
H7	-0.928	2.726
H8	0.928	2.726
H9	2.824	-0.559
H10	1.897	-2.166
H11	-1.897	-2.166
H12	-2.824	-0.559

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4396	1.4396	1.3311	2.6765	2.6765	2.1095	2.1095	3.1482	3.5472	3.5472	3.1482
C2	1.4396		1.4396	2.6765	1.3311	2.6765	3.5472	3.1482	2.1095	2.1095	3.1482	3.5472
C3	1.4396	1.4396		2.6765	2.6765	1.3311	3.1482	3.5472	3.5472	3.1482	2.1095	2.1095
C4	1.3311	2.6765	2.6765		3.7452	3.7452	1.0854	1.0854	3.9224	4.7259	4.7259	3.9224
C5	2.6765	1.3311	2.6765	3.7452		3.7452	4.7259	3.9224	1.0854	1.0854	3.9224	4.7259
C6	2.6765	2.6765	1.3311	3.7452	3.7452		3.9224	4.7259	4.7259	3.9224	1.0854	1.0854
H7	2.1095	3.5472	3.1482	1.0854	4.7259	3.9224		1.8555	4.9871	5.6488	4.9871	3.7934
H8	2.1095	3.1482	3.5472	1.0854	3.9224	4.7259	1.8555		3.7934	4.9871	5.6488	4.9871
H9	3.1482	2.1095	3.5472	3.9224	1.0854	4.7259	4.9871	3.7934		1.8555	4.9871	5.6488
H10	3.5472	2.1095	3.1482	4.7259	1.0854	3.9224	5.6488	4.9871	1.8555		3.7934	4.9871
H11	3.5472	3.1482	2.1095	4.7259	3.9224	1.0854	4.9871	5.6488	4.9871	3.7934		1.8555
H12	3.1482	3.5472	2.1095	3.9224	4.7259	1.0854	3.7934	4.9871	5.6488	4.9871	1.8555

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	121.272	C1	C4	H8	121.272
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.272
C2	C5	H10	121.272	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.272
C3	C6	H12	121.272	H7	C4	H8	117.455
H9	C5	H10	117.455	H11	C6	H12	117.455

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B3PW91/6-311G*

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	0.061
2	C	0.061
3	C	0.061
4	C	-0.517
5	C	-0.517
6	C	-0.517
7	H	0.228
8	H	0.228
9	H	0.228
10	H	0.228
11	H	0.228
12	H	0.228

<r²>	167.584
(<r²>)^1/2	12.945

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)