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	hartrees
Energy at 0K	-515.774556
Energy at 298.15K	-515.780267
HF Energy	-515.774556
Nuclear repulsion energy	151.448646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	3084	1.59
2	A₁	2955	2938	17.51
3	A₁	1416	1408	0.58
4	A₁	1317	1309	4.67
5	A₁	1247	1240	128.48
6	A₁	979	974	2.13
7	A₁	703	699	0.11
8	A₁	363	361	0.51
9	A₂	3010	2992	0.00
10	A₂	1380	1372	0.00
11	A₂	866	861	0.00
12	A₂	78	77	0.00
13	B₁	3015	2998	12.83
14	B₁	1405	1397	20.07
15	B₁	1013	1008	0.41
16	B₁	431	428	2.31
17	B₁	153	152	1.81
18	B₂	3100	3082	7.18
19	B₂	2947	2930	2.32
20	B₂	1373	1365	7.25
21	B₂	1313	1306	24.04
22	B₂	1192	1185	11.22
23	B₂	888	883	2.88
24	B₂	376	374	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.264
S2	0.000	0.000	1.387
C3	0.000	1.273	-1.068
C4	0.000	-1.273	-1.068
H5	0.000	2.167	-0.421
H6	0.000	-2.167	-0.421
H7	0.887	1.302	-1.739
H8	-0.887	1.302	-1.739
H9	-0.887	-1.302	-1.739
H10	0.887	-1.302	-1.739

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6510	1.5063	1.5063	2.1729	2.1729	2.1587	2.1587	2.1587	2.1587
S2	1.6510		2.7660	2.7660	2.8223	2.8223	3.5010	3.5010	3.5010	3.5010
C3	1.5063	2.7660		2.5468	1.1037	3.5010	1.1127	1.1127	2.8058	2.8058
C4	1.5063	2.7660	2.5468		3.5010	1.1037	2.8058	2.8058	1.1127	1.1127
H5	2.1729	2.8223	1.1037	3.5010		4.3344	1.8092	1.8092	3.8163	3.8163
H6	2.1729	2.8223	3.5010	1.1037	4.3344		3.8163	3.8163	1.8092	1.8092
H7	2.1587	3.5010	1.1127	2.8058	1.8092	3.8163		1.7749	3.1522	2.6050
H8	2.1587	3.5010	1.1127	2.8058	1.8092	3.8163	1.7749		2.6050	3.1522
H9	2.1587	3.5010	2.8058	1.1127	3.8163	1.8092	3.1522	2.6050		1.7749
H10	2.1587	3.5010	2.8058	1.1127	3.8163	1.8092	2.6050	3.1522	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.792	C1	C3	H7	110.120
C1	C3	H8	110.120	C1	C4	H6	111.792
C1	C4	H9	110.120	C1	C4	H10	110.120
S2	C1	C3	122.283	S2	C1	C4	122.283
C3	C1	C4	115.434	H5	C3	H7	109.419
H5	C3	H8	109.419	H6	C4	H9	109.419
H6	C4	H10	109.419	H7	C3	H8	105.793
H9	C4	H10	105.793

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.214
2	S	-0.141
3	C	0.014
4	C	0.014
5	H	0.051
6	H	0.051
7	H	0.056
8	H	0.056
9	H	0.056
10	H	0.056

<r²>	116.353
(<r²>)^1/2	10.787

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)