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	hartrees
Energy at 0K	-510.144730
Energy at 298.15K	-510.150271
HF Energy	-510.144730
Nuclear repulsion energy	149.129599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3372	3119	0.41
2	A₁	3183	2945	1.08
3	A₁	1636	1514	2.23
4	A₁	1507	1395	0.29
5	A₁	1386	1282	62.27
6	A₁	1043	965	0.01
7	A₁	702	650	0.19
8	A₁	356	330	0.07
9	A₂	3324	3075	0.00
10	A₂	1621	1500	0.00
11	A₂	980	907	0.00
12	A₂	116	107	0.00
13	B₁	3326	3077	3.30
14	B₁	1629	1508	8.53
15	B₁	1112	1029	3.35
16	B₁	412	381	1.89
17	B₁	155	144	0.61
18	B₂	3370	3118	4.18
19	B₂	3180	2943	0.26
20	B₂	1623	1502	0.21
21	B₂	1493	1381	1.23
22	B₂	1204	1114	32.10
23	B₂	963	891	2.17
24	B₂	372	344	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.228
S2	0.000	0.000	1.410
C3	0.000	1.300	-1.101
C4	0.000	-1.300	-1.101
H5	0.000	2.209	-0.468
H6	0.000	-2.209	-0.468
H7	0.895	1.324	-1.761
H8	-0.895	1.324	-1.761
H9	-0.895	-1.324	-1.761
H10	0.895	-1.324	-1.761

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6377	1.5660	1.5660	2.2222	2.2222	2.2146	2.2146	2.2146	2.2146
S2	1.6377		2.8277	2.8277	2.8997	2.8997	3.5509	3.5509	3.5509	3.5509
C3	1.5660	2.8277		2.5992	1.1082	3.5654	1.1122	1.1122	2.8491	2.8491
C4	1.5660	2.8277	2.5992		3.5654	1.1082	2.8491	2.8491	1.1122	1.1122
H5	2.2222	2.8997	1.1082	3.5654		4.4183	1.8047	1.8047	3.8669	3.8669
H6	2.2222	2.8997	3.5654	1.1082	4.4183		3.8669	3.8669	1.8047	1.8047
H7	2.2146	3.5509	1.1122	2.8491	1.8047	3.8669		1.7903	3.1957	2.6472
H8	2.2146	3.5509	1.1122	2.8491	1.8047	3.8669	1.7903		2.6472	3.1957
H9	2.2146	3.5509	2.8491	1.1122	3.8669	1.8047	3.1957	2.6472		1.7903
H10	2.2146	3.5509	2.8491	1.1122	3.8669	1.8047	2.6472	3.1957	1.7903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.247	C1	C3	H7	110.414
C1	C3	H8	110.414	C1	C4	H6	111.247
C1	C4	H9	110.414	C1	C4	H10	110.414
S2	C1	C3	123.911	S2	C1	C4	123.911
C3	C1	C4	112.178	H5	C3	H7	108.734
H5	C3	H8	108.734	H6	C4	H9	108.734
H6	C4	H10	108.734	H7	C3	H8	107.185
H9	C4	H10	107.185

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: BLYP/STO-3G

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	-0.096
2	S	0.081
3	C	-0.223
4	C	-0.223
5	H	0.077
6	H	0.077
7	H	0.077
8	H	0.077
9	H	0.077
10	H	0.077

<r²>	117.988
(<r²>)^1/2	10.862

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)