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	hartrees
Energy at 0K	-514.452578
Energy at 298.15K	-514.458240
HF Energy	-514.452578
Nuclear repulsion energy	153.487148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	3054	0.41
2	A₁	2953	2917	8.16
3	A₁	1427	1410	2.58
4	A₁	1316	1300	23.76
5	A₁	1264	1248	150.34
6	A₁	986	974	0.77
7	A₁	725	716	0.27
8	A₁	368	364	0.32
9	A₂	3006	2969	0.00
10	A₂	1380	1363	0.00
11	A₂	862	852	0.00
12	A₂	35	35	0.00
13	B₁	3011	2974	5.36
14	B₁	1407	1390	36.48
15	B₁	1017	1004	0.16
16	B₁	441	435	5.86
17	B₁	149	148	2.12
18	B₂	3090	3052	3.53
19	B₂	2946	2910	0.16
20	B₂	1375	1358	15.47
21	B₂	1320	1303	50.61
22	B₂	1215	1201	1.54
23	B₂	890	879	0.98
24	B₂	383	379	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.260
S2	0.000	0.000	1.370
C3	0.000	1.251	-1.054
C4	0.000	-1.251	-1.054
H5	0.000	2.141	-0.413
H6	0.000	-2.141	-0.413
H7	0.881	1.277	-1.721
H8	-0.881	1.277	-1.721
H9	-0.881	-1.277	-1.721
H10	0.881	-1.277	-1.721

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6304	1.4811	1.4811	2.1459	2.1459	2.1306	2.1306	2.1306	2.1306
S2	1.6304		2.7275	2.7275	2.7859	2.7859	3.4583	3.4583	3.4583	3.4583
C3	1.4811	2.7275		2.5012	1.0967	3.4511	1.1053	1.1053	2.7585	2.7585
C4	1.4811	2.7275	2.5012		3.4511	1.0967	2.7585	2.7585	1.1053	1.1053
H5	2.1459	2.7859	1.0967	3.4511		4.2810	1.7978	1.7978	3.7637	3.7637
H6	2.1459	2.7859	3.4511	1.0967	4.2810		3.7637	3.7637	1.7978	1.7978
H7	2.1306	3.4583	1.1053	2.7585	1.7978	3.7637		1.7620	3.1027	2.5538
H8	2.1306	3.4583	1.1053	2.7585	1.7978	3.7637	1.7620		2.5538	3.1027
H9	2.1306	3.4583	2.7585	1.1053	3.7637	1.7978	3.1027	2.5538		1.7620
H10	2.1306	3.4583	2.7585	1.1053	3.7637	1.7978	2.5538	3.1027	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.845	C1	C3	H7	110.082
C1	C3	H8	110.082	C1	C4	H6	111.845
C1	C4	H9	110.082	C1	C4	H10	110.082
S2	C1	C3	122.396	S2	C1	C4	122.396
C3	C1	C4	115.209	H5	C3	H7	109.468
H5	C3	H8	109.468	H6	C4	H9	109.468
H6	C4	H10	109.468	H7	C3	H8	105.710
H9	C4	H10	105.710

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: LSDA/6-311G**

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	-0.325
2	S	-0.020
3	C	-0.366
4	C	-0.366
5	H	0.191
6	H	0.191
7	H	0.173
8	H	0.173
9	H	0.173
10	H	0.173

<r²>	114.163
(<r²>)^1/2	10.685

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: LSDA/6-311G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)