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	hartrees
Energy at 0K	-516.015670
Energy at 298.15K	-516.021424
HF Energy	-516.015670
Nuclear repulsion energy	152.512605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3185	3048	2.35
2	A₁	3045	2913	17.41
3	A₁	1516	1451	0.00
4	A₁	1418	1357	6.79
5	A₁	1312	1255	139.71
6	A₁	1028	983	4.23
7	A₁	720	689	0.63
8	A₁	375	359	0.58
9	A₂	3095	2961	0.00
10	A₂	1487	1422	0.00
11	A₂	925	885	0.00
12	A₂	54	51	0.00
13	B₁	3102	2968	17.69
14	B₁	1511	1445	25.05
15	B₁	1082	1035	0.38
16	B₁	448	429	2.10
17	B₁	148	141	1.17
18	B₂	3184	3046	8.86
19	B₂	3038	2906	1.58
20	B₂	1481	1417	6.03
21	B₂	1409	1348	22.24
22	B₂	1235	1181	11.24
23	B₂	939	898	1.34
24	B₂	390	373	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.256
S2	0.000	0.000	1.378
C3	0.000	1.267	-1.064
C4	0.000	-1.267	-1.064
H5	0.000	2.153	-0.427
H6	0.000	-2.153	-0.427
H7	0.879	1.294	-1.722
H8	-0.879	1.294	-1.722
H9	-0.879	-1.294	-1.722
H10	0.879	-1.294	-1.722

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6341	1.5026	1.5026	2.1599	2.1599	2.1443	2.1443	2.1443	2.1443
S2	1.6341		2.7509	2.7509	2.8097	2.8097	3.4727	3.4727	3.4727	3.4727
C3	1.5026	2.7509		2.5345	1.0908	3.4791	1.0990	1.0990	2.7872	2.7872
C4	1.5026	2.7509	2.5345		3.4791	1.0908	2.7872	2.7872	1.0990	1.0990
H5	2.1599	2.8097	1.0908	3.4791		4.3063	1.7855	1.7855	3.7862	3.7862
H6	2.1599	2.8097	3.4791	1.0908	4.3063		3.7862	3.7862	1.7855	1.7855
H7	2.1443	3.4727	1.0990	2.7872	1.7855	3.7862		1.7588	3.1295	2.5885
H8	2.1443	3.4727	1.0990	2.7872	1.7855	3.7862	1.7588		2.5885	3.1295
H9	2.1443	3.4727	2.7872	1.0990	3.7862	1.7855	3.1295	2.5885		1.7588
H10	2.1443	3.4727	2.7872	1.0990	3.7862	1.7855	2.5885	3.1295	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.800	C1	C3	H7	110.046
C1	C3	H8	110.046	C1	C4	H6	111.800
C1	C4	H9	110.046	C1	C4	H10	110.046
S2	C1	C3	122.506	S2	C1	C4	122.506
C3	C1	C4	114.988	H5	C3	H7	109.249
H5	C3	H8	109.249	H6	C4	H9	109.249
H6	C4	H10	109.249	H7	C3	H8	106.292
H9	C4	H10	106.292

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B3PW91/6-31G*

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	-0.014
2	S	-0.116
3	C	-0.537
4	C	-0.537
5	H	0.213
6	H	0.213
7	H	0.194
8	H	0.194
9	H	0.194
10	H	0.194

<r²>	115.051
(<r²>)^1/2	10.726

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)