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	hartrees
Energy at 0K	-232.133729
Energy at 298.15K	-232.138285
HF Energy	-232.133729
Nuclear repulsion energy	190.351595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3163	3030	0.00
2	A₁'	1903	1824	0.00
3	A₁'	1477	1415	0.00
4	A₁'	808	774	0.00
5	A₁"	740	709	0.00
6	A₂'	3252	3115	0.00
7	A₂'	1107	1061	0.00
8	A₂'	510	488	0.00
9	A₂"	918	880	126.16
10	A₂"	217	208	8.95
11	E'	3252	3116	4.67
11	E'	3252	3116	4.67
12	E'	3163	3030	8.46
12	E'	3163	3030	8.46
13	E'	1701	1630	1.24
13	E'	1701	1630	1.24
14	E'	1444	1384	12.09
14	E'	1444	1384	12.10
15	E'	1133	1086	3.82
15	E'	1133	1086	3.82
16	E'	811	777	7.78
16	E'	811	777	7.78
17	E'	226	216	0.01
17	E'	226	216	0.01
18	E"	913	875	0.00
18	E"	913	875	0.00
19	E"	769	737	0.00
19	E"	769	737	0.00
20	E"	335	321	0.00
20	E"	335	321	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.828
C2	0.717	-0.414
C3	-0.717	-0.414
C4	0.000	2.155
C5	1.866	-1.077
C6	-1.866	-1.077
H7	-0.926	2.714
H8	0.926	2.714
H9	2.813	-0.555
H10	1.887	-2.159
H11	-1.887	-2.159
H12	-2.813	-0.555

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4350	1.4350	1.3265	2.6675	2.6675	2.1003	2.1003	3.1348	3.5333	3.5333	3.1348
C2	1.4350		1.4350	2.6675	1.3265	2.6675	3.5333	3.1348	2.1003	2.1003	3.1348	3.5333
C3	1.4350	1.4350		2.6675	2.6675	1.3265	3.1348	3.5333	3.5333	3.1348	2.1003	2.1003
C4	1.3265	2.6675	2.6675		3.7325	3.7325	1.0815	1.0815	3.9059	4.7084	4.7084	3.9059
C5	2.6675	1.3265	2.6675	3.7325		3.7325	4.7084	3.9059	1.0815	1.0815	3.9059	4.7084
C6	2.6675	2.6675	1.3265	3.7325	3.7325		3.9059	4.7084	4.7084	3.9059	1.0815	1.0815
H7	2.1003	3.5333	3.1348	1.0815	4.7084	3.9059		1.8520	4.9662	5.6261	4.9662	3.7741
H8	2.1003	3.1348	3.5333	1.0815	3.9059	4.7084	1.8520		3.7741	4.9662	5.6261	4.9662
H9	3.1348	2.1003	3.5333	3.9059	1.0815	4.7084	4.9662	3.7741		1.8520	4.9662	5.6261
H10	3.5333	2.1003	3.1348	4.7084	1.0815	3.9059	5.6261	4.9662	1.8520		3.7741	4.9662
H11	3.5333	3.1348	2.1003	4.7084	3.9059	1.0815	4.9662	5.6261	4.9662	3.7741		1.8520
H12	3.1348	3.5333	2.1003	3.9059	4.7084	1.0815	3.7741	4.9662	5.6261	4.9662	1.8520

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	121.101	C1	C4	H8	121.101
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.101
C2	C5	H10	121.101	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.101
C3	C6	H12	121.101	H7	C4	H8	117.798
H9	C5	H10	117.798	H11	C6	H12	117.798

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	0.425
2	C	0.425
3	C	0.425
4	C	-0.820
5	C	-0.820
6	C	-0.820
7	H	0.197
8	H	0.197
9	H	0.197
10	H	0.197
11	H	0.197
12	H	0.197

<r²>	166.720
(<r²>)^1/2	12.912

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)