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	hartrees
Energy at 0K	-516.076327
Energy at 298.15K	-516.082051
HF Energy	-516.076327
Nuclear repulsion energy	152.842877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3050	2.06
2	A₁	3028	2920	17.37
3	A₁	1490	1437	0.00
4	A₁	1392	1342	8.22
5	A₁	1293	1247	138.76
6	A₁	1016	980	4.75
7	A₁	716	691	0.37
8	A₁	373	360	0.57
9	A₂	3075	2965	0.00
10	A₂	1458	1406	0.00
11	A₂	913	881	0.00
12	A₂	34	33	0.00
13	B₁	3081	2971	15.53
14	B₁	1483	1430	25.68
15	B₁	1068	1030	0.15
16	B₁	446	430	2.59
17	B₁	146	141	1.30
18	B₂	3161	3048	9.30
19	B₂	3020	2912	1.68
20	B₂	1453	1401	8.59
21	B₂	1383	1333	26.57
22	B₂	1224	1180	10.17
23	B₂	927	894	2.39
24	B₂	388	374	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.259
S2	0.000	0.000	1.375
C3	0.000	1.264	-1.061
C4	0.000	-1.264	-1.061
H5	0.000	2.145	-0.423
H6	0.000	-2.145	-0.423
H7	0.877	1.292	-1.718
H8	-0.877	1.292	-1.718
H9	-0.877	-1.292	-1.718
H10	0.877	-1.292	-1.718

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6348	1.4970	1.4970	2.1513	2.1513	2.1365	2.1365	2.1365	2.1365
S2	1.6348		2.7449	2.7449	2.7991	2.7991	3.4649	3.4649	3.4649	3.4649
C3	1.4970	2.7449		2.5286	1.0876	3.4685	1.0960	1.0960	2.7809	2.7809
C4	1.4970	2.7449	2.5286		3.4685	1.0876	2.7809	2.7809	1.0960	1.0960
H5	2.1513	2.7991	1.0876	3.4685		4.2901	1.7816	1.7816	3.7758	3.7758
H6	2.1513	2.7991	3.4685	1.0876	4.2901		3.7758	3.7758	1.7816	1.7816
H7	2.1365	3.4649	1.0960	2.7809	1.7816	3.7758		1.7541	3.1226	2.5834
H8	2.1365	3.4649	1.0960	2.7809	1.7816	3.7758	1.7541		2.5834	3.1226
H9	2.1365	3.4649	2.7809	1.0960	3.7758	1.7816	3.1226	2.5834		1.7541
H10	2.1365	3.4649	2.7809	1.0960	3.7758	1.7816	2.5834	3.1226	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.698	C1	C3	H7	109.998
C1	C3	H8	109.998	C1	C4	H6	111.698
C1	C4	H9	109.998	C1	C4	H10	109.998
S2	C1	C3	122.377	S2	C1	C4	122.377
C3	C1	C4	115.246	H5	C3	H7	109.348
H5	C3	H8	109.348	H6	C4	H9	109.348
H6	C4	H10	109.348	H7	C3	H8	106.301
H9	C4	H10	106.301

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B3PW91/TZVP

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	-0.128
2	S	-0.121
3	C	-0.303
4	C	-0.303
5	H	0.155
6	H	0.155
7	H	0.136
8	H	0.136
9	H	0.136
10	H	0.136

<r²>	114.869
(<r²>)^1/2	10.718

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B3PW91/TZVP

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)