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	hartrees
Energy at 0K	-232.107019
Energy at 298.15K	-232.111569
HF Energy	-232.107019
Nuclear repulsion energy	189.964793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3165	3028	0.00
2	A₁'	1917	1834	0.00
3	A₁'	1472	1409	0.00
4	A₁'	809	774	0.00
5	A₁"	753	720	0.00
6	A₂'	3257	3116	0.00
7	A₂'	1102	1054	0.00
8	A₂'	508	486	0.00
9	A₂"	911	871	129.97
10	A₂"	215	206	8.86
11	E'	3257	3116	6.64
11	E'	3257	3116	6.64
12	E'	3165	3028	10.45
12	E'	3165	3028	10.45
13	E'	1706	1632	2.39
13	E'	1706	1632	2.39
14	E'	1441	1378	11.85
14	E'	1441	1378	11.84
15	E'	1130	1081	4.93
15	E'	1130	1081	4.93
16	E'	809	774	6.26
16	E'	809	774	6.26
17	E'	225	216	0.00
17	E'	225	216	0.00
18	E"	905	866	0.00
18	E"	905	866	0.00
19	E"	774	740	0.00
19	E"	774	740	0.00
20	E"	339	324	0.00
20	E"	339	324	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.831
C2	0.719	-0.415
C3	-0.719	-0.415
C4	0.000	2.159
C5	1.870	-1.080
C6	-1.870	-1.080
H7	-0.928	2.719
H8	0.928	2.719
H9	2.818	-0.556
H10	1.891	-2.163
H11	-1.891	-2.163
H12	-2.818	-0.556

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4386	1.4386	1.3288	2.6733	2.6733	2.1037	2.1037	3.1409	3.5403	3.5403	3.1409
C2	1.4386		1.4386	2.6733	1.3288	2.6733	3.5403	3.1409	2.1037	2.1037	3.1409	3.5403
C3	1.4386	1.4386		2.6733	2.6733	1.3288	3.1409	3.5403	3.5403	3.1409	2.1037	2.1037
C4	1.3288	2.6733	2.6733		3.7402	3.7402	1.0832	1.0832	3.9135	4.7175	4.7175	3.9135
C5	2.6733	1.3288	2.6733	3.7402		3.7402	4.7175	3.9135	1.0832	1.0832	3.9135	4.7175
C6	2.6733	2.6733	1.3288	3.7402	3.7402		3.9135	4.7175	4.7175	3.9135	1.0832	1.0832
H7	2.1037	3.5403	3.1409	1.0832	4.7175	3.9135		1.8553	4.9754	5.6365	4.9754	3.7812
H8	2.1037	3.1409	3.5403	1.0832	3.9135	4.7175	1.8553		3.7812	4.9754	5.6365	4.9754
H9	3.1409	2.1037	3.5403	3.9135	1.0832	4.7175	4.9754	3.7812		1.8553	4.9754	5.6365
H10	3.5403	2.1037	3.1409	4.7175	1.0832	3.9135	5.6365	4.9754	1.8553		3.7812	4.9754
H11	3.5403	3.1409	2.1037	4.7175	3.9135	1.0832	4.9754	5.6365	4.9754	3.7812		1.8553
H12	3.1409	3.5403	2.1037	3.9135	4.7175	1.0832	3.7812	4.9754	5.6365	4.9754	1.8553

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	121.085	C1	C4	H8	121.085
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.085
C2	C5	H10	121.085	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.085
C3	C6	H12	121.085	H7	C4	H8	117.830
H9	C5	H10	117.830	H11	C6	H12	117.830

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: mPW1PW91/6-311G**

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	-0.026
2	C	-0.026
3	C	-0.026
4	C	-0.230
5	C	-0.230
6	C	-0.230
7	H	0.128
8	H	0.128
9	H	0.128
10	H	0.128
11	H	0.128
12	H	0.128

<r²>	167.062
(<r²>)^1/2	12.925

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)