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	hartrees
Energy at 0K	-230.845127
Energy at 298.15K	-230.849679
HF Energy	-230.845127
Nuclear repulsion energy	188.630667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3152	3044	0.00
2	A₁'	1874	1810	0.00
3	A₁'	1532	1479	0.00
4	A₁'	770	743	0.00
5	A₁"	764	738	0.00
6	A₂'	3234	3123	0.00
7	A₂'	1134	1095	0.00
8	A₂'	511	493	0.00
9	A₂"	928	896	168.50
10	A₂"	218	210	9.11
11	E'	3235	3124	11.12
11	E'	3235	3124	11.11
12	E'	3151	3043	13.15
12	E'	3151	3043	13.15
13	E'	1683	1626	3.81
13	E'	1683	1626	3.81
14	E'	1497	1446	7.31
14	E'	1497	1446	7.31
15	E'	1164	1124	7.71
15	E'	1164	1124	7.71
16	E'	780	753	5.83
16	E'	780	753	5.83
17	E'	227	220	0.15
17	E'	227	220	0.15
18	E"	923	891	0.00
18	E"	923	891	0.00
19	E"	781	754	0.00
19	E"	781	754	0.00
20	E"	348	336	0.00
20	E"	348	336	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.841
C2	0.729	-0.421
C3	-0.729	-0.421
C4	0.000	2.174
C5	1.883	-1.087
C6	-1.883	-1.087
H7	-0.928	2.738
H8	0.928	2.738
H9	2.835	-0.565
H10	1.907	-2.173
H11	-1.907	-2.173
H12	-2.835	-0.565

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4575	1.4575	1.3327	2.6953	2.6953	2.1116	2.1116	3.1651	3.5671	3.5671	3.1651
C2	1.4575		1.4575	2.6953	1.3327	2.6953	3.5671	3.1651	2.1116	2.1116	3.1651	3.5671
C3	1.4575	1.4575		2.6953	2.6953	1.3327	3.1651	3.5671	3.5671	3.1651	2.1116	2.1116
C4	1.3327	2.6953	2.6953		3.7658	3.7658	1.0862	1.0862	3.9424	4.7471	4.7471	3.9424
C5	2.6953	1.3327	2.6953	3.7658		3.7658	4.7471	3.9424	1.0862	1.0862	3.9424	4.7471
C6	2.6953	2.6953	1.3327	3.7658	3.7658		3.9424	4.7471	4.7471	3.9424	1.0862	1.0862
H7	2.1116	3.5671	3.1651	1.0862	4.7471	3.9424		1.8568	5.0076	5.6708	5.0076	3.8141
H8	2.1116	3.1651	3.5671	1.0862	3.9424	4.7471	1.8568		3.8141	5.0076	5.6708	5.0076
H9	3.1651	2.1116	3.5671	3.9424	1.0862	4.7471	5.0076	3.8141		1.8568	5.0076	5.6708
H10	3.5671	2.1116	3.1651	4.7471	1.0862	3.9424	5.6708	5.0076	1.8568		3.8141	5.0076
H11	3.5671	3.1651	2.1116	4.7471	3.9424	1.0862	5.0076	5.6708	5.0076	3.8141		1.8568
H12	3.1651	3.5671	2.1116	3.9424	4.7471	1.0862	3.8141	5.0076	5.6708	5.0076	1.8568

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	121.273	C1	C4	H8	121.273
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.273
C2	C5	H10	121.273	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.273
C3	C6	H12	121.273	H7	C4	H8	117.454
H9	C5	H10	117.454	H11	C6	H12	117.454

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: TPSSh/3-21G*

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	0.107
2	C	0.107
3	C	0.107
4	C	-0.539
5	C	-0.539
6	C	-0.539
7	H	0.216
8	H	0.216
9	H	0.216
10	H	0.216
11	H	0.216
12	H	0.216

<r²>	169.120
(<r²>)^1/2	13.005

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)