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	hartrees
Energy at 0K	-231.888410
Energy at 298.15K	-231.892749
HF Energy	-231.888410
Nuclear repulsion energy	188.922850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3070	3035	0.00
2	A₁'	1827	1806	0.00
3	A₁'	1425	1409	0.00
4	A₁'	783	774	0.00
5	A₁"	713	705	0.00
6	A₂'	3155	3119	0.00
7	A₂'	1064	1052	0.00
8	A₂'	490	485	0.00
9	A₂"	861	851	120.34
10	A₂"	210	207	7.97
11	E'	3155	3120	6.24
11	E'	3155	3120	6.24
12	E'	3069	3035	10.32
12	E'	3069	3035	10.32
13	E'	1621	1603	0.60
13	E'	1621	1603	0.60
14	E'	1393	1377	8.45
14	E'	1393	1377	8.45
15	E'	1092	1079	2.24
15	E'	1092	1079	2.24
16	E'	783	774	5.29
16	E'	783	774	5.29
17	E'	217	214	0.00
17	E'	217	214	0.00
18	E"	856	846	0.00
18	E"	856	846	0.00
19	E"	736	728	0.00
19	E"	736	728	0.00
20	E"	321	318	0.00
20	E"	321	318	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.832
C2	0.721	-0.416
C3	-0.721	-0.416
C4	0.000	2.172
C5	1.881	-1.086
C6	-1.881	-1.086
H7	-0.933	2.736
H8	0.933	2.736
H9	2.836	-0.560
H10	1.903	-2.176
H11	-1.903	-2.176
H12	-2.836	-0.560

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4416	1.4416	1.3396	2.6865	2.6865	2.1199	2.1199	3.1590	3.5595	3.5595	3.1590
C2	1.4416		1.4416	2.6865	1.3396	2.6865	3.5595	3.1590	2.1199	2.1199	3.1590	3.5595
C3	1.4416	1.4416		2.6865	2.6865	1.3396	3.1590	3.5595	3.5595	3.1590	2.1199	2.1199
C4	1.3396	2.6865	2.6865		3.7618	3.7618	1.0903	1.0903	3.9375	4.7460	4.7460	3.9375
C5	2.6865	1.3396	2.6865	3.7618		3.7618	4.7460	3.9375	1.0903	1.0903	3.9375	4.7460
C6	2.6865	2.6865	1.3396	3.7618	3.7618		3.9375	4.7460	4.7460	3.9375	1.0903	1.0903
H7	2.1199	3.5595	3.1590	1.0903	4.7460	3.9375		1.8663	5.0065	5.6716	5.0065	3.8053
H8	2.1199	3.1590	3.5595	1.0903	3.9375	4.7460	1.8663		3.8053	5.0065	5.6716	5.0065
H9	3.1590	2.1199	3.5595	3.9375	1.0903	4.7460	5.0065	3.8053		1.8663	5.0065	5.6716
H10	3.5595	2.1199	3.1590	4.7460	1.0903	3.9375	5.6716	5.0065	1.8663		3.8053	5.0065
H11	3.5595	3.1590	2.1199	4.7460	3.9375	1.0903	5.0065	5.6716	5.0065	3.8053		1.8663
H12	3.1590	3.5595	2.1199	3.9375	4.7460	1.0903	3.8053	5.0065	5.6716	5.0065	1.8663

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	121.142	C1	C4	H8	121.142
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.142
C2	C5	H10	121.142	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.142
C3	C6	H12	121.142	H7	C4	H8	117.715
H9	C5	H10	117.715	H11	C6	H12	117.715

All results from a given calculation for (Trimethylenecycopropane)

using model chemistry: PBEPBEultrafine/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	0.373
2	C	0.373
3	C	0.373
4	C	-0.824
5	C	-0.824
6	C	-0.824
7	H	0.226
8	H	0.226
9	H	0.226
10	H	0.226
11	H	0.226
12	H	0.226

<r²>	169.268
(<r²>)^1/2	13.010