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	hartrees
Energy at 0K	-515.432845
Energy at 298.15K	-515.438404
HF Energy	-514.669857
Nuclear repulsion energy	152.343569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3154	3057
2	A₁	3027	2934
3	A₁	1489	1443
4	A₁	1392	1349
5	A₁	1301	1261
6	A₁	1017	985
7	A₁	699	678
8	A₁	366	354
9	A₂	3083	2988
10	A₂	1470	1425
11	A₂	917	888
12	A₂	39	38
13	B₁	3090	2995
14	B₁	1498	1452
15	B₁	1069	1036
16	B₁	425	412
17	B₁	71	69
18	B₂	3153	3056
19	B₂	3020	2927
20	B₂	1467	1422
21	B₂	1381	1339
22	B₂	1217	1180
23	B₂	928	899
24	B₂	371	360

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.255
S2	0.000	0.000	1.382
C3	0.000	1.269	-1.069
C4	0.000	-1.269	-1.069
H5	0.000	2.150	-0.431
H6	0.000	-2.150	-0.431
H7	0.879	1.289	-1.721
H8	-0.879	1.289	-1.721
H9	-0.879	-1.289	-1.721
H10	0.879	-1.289	-1.721

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6370	1.5072	1.5072	2.1571	2.1571	2.1406	2.1406	2.1406	2.1406
S2	1.6370		2.7594	2.7594	2.8120	2.8120	3.4728	3.4728	3.4728	3.4728
C3	1.5072	2.7594		2.5377	1.0878	3.4778	1.0947	1.0947	2.7822	2.7822
C4	1.5072	2.7594	2.5377		3.4778	1.0878	2.7822	2.7822	1.0947	1.0947
H5	2.1571	2.8120	1.0878	3.4778		4.2999	1.7828	1.7828	3.7767	3.7767
H6	2.1571	2.8120	3.4778	1.0878	4.2999		3.7767	3.7767	1.7828	1.7828
H7	2.1406	3.4728	1.0947	2.7822	1.7828	3.7767		1.7579	3.1203	2.5780
H8	2.1406	3.4728	1.0947	2.7822	1.7828	3.7767	1.7579		2.5780	3.1203
H9	2.1406	3.4728	2.7822	1.0947	3.7767	1.7828	3.1203	2.5780		1.7579
H10	2.1406	3.4728	2.7822	1.0947	3.7767	1.7828	2.5780	3.1203	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.432	C1	C3	H7	109.697
C1	C3	H8	109.697	C1	C4	H6	111.432
C1	C4	H9	109.697	C1	C4	H10	109.697
S2	C1	C3	122.662	S2	C1	C4	122.662
C3	C1	C4	114.676	H5	C3	H7	109.542
H5	C3	H8	109.542	H6	C4	H9	109.542
H6	C4	H10	109.542	H7	C3	H8	106.821
H9	C4	H10	106.821

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP4/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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All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: MP4/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)