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	hartrees
Energy at 0K	-514.652273
Energy at 298.15K	-514.658222
HF Energy	-514.652273
Nuclear repulsion energy	153.333079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3296	2995	4.07
2	A₁	3167	2878	30.66
3	A₁	1613	1466	0.12
4	A₁	1529	1390	4.98
5	A₁	1401	1273	170.17
6	A₁	1101	1000	16.81
7	A₁	745	677	4.69
8	A₁	399	363	1.16
9	A₂	3207	2914	0.00
10	A₂	1587	1442	0.00
11	A₂	1000	908	0.00
12	A₂	43	39	0.00
13	B₁	3216	2922	33.37
14	B₁	1610	1462	22.45
15	B₁	1173	1066	1.28
16	B₁	479	435	0.92
17	B₁	159	144	0.49
18	B₂	3294	2993	13.27
19	B₂	3158	2870	3.18
20	B₂	1581	1437	7.67
21	B₂	1521	1382	10.67
22	B₂	1305	1185	6.52
23	B₂	1007	915	0.73
24	B₂	414	376	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.250
S2	0.000	0.000	1.370
C3	0.000	1.265	-1.061
C4	0.000	-1.265	-1.061
H5	0.000	2.141	-0.432
H6	0.000	-2.141	-0.432
H7	0.874	1.283	-1.707
H8	-0.874	1.283	-1.707
H9	-0.874	-1.283	-1.707
H10	0.874	-1.283	-1.707

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6200	1.5033	1.5033	2.1488	2.1488	2.1291	2.1291	2.1291	2.1291
S2	1.6200		2.7412	2.7412	2.7987	2.7987	3.4464	3.4464	3.4464	3.4464
C3	1.5033	2.7412		2.5308	1.0783	3.4641	1.0864	1.0864	2.7704	2.7704
C4	1.5033	2.7412	2.5308		3.4641	1.0783	2.7704	2.7704	1.0864	1.0864
H5	2.1488	2.7987	1.0783	3.4641		4.2821	1.7675	1.7675	3.7567	3.7567
H6	2.1488	2.7987	3.4641	1.0783	4.2821		3.7567	3.7567	1.7675	1.7675
H7	2.1291	3.4464	1.0864	2.7704	1.7675	3.7567		1.7476	3.1048	2.5662
H8	2.1291	3.4464	1.0864	2.7704	1.7675	3.7567	1.7476		2.5662	3.1048
H9	2.1291	3.4464	2.7704	1.0864	3.7567	1.7675	3.1048	2.5662		1.7476
H10	2.1291	3.4464	2.7704	1.0864	3.7567	1.7675	2.5662	3.1048	1.7476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.623	C1	C3	H7	109.539
C1	C3	H8	109.539	C1	C4	H6	111.623
C1	C4	H9	109.539	C1	C4	H10	109.539
S2	C1	C3	122.677	S2	C1	C4	122.677
C3	C1	C4	114.645	H5	C3	H7	109.474
H5	C3	H8	109.474	H6	C4	H9	109.474
H6	C4	H10	109.474	H7	C3	H8	107.084
H9	C4	H10	107.084

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: HF/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	-0.026
2	S	-0.187
3	C	-0.219
4	C	-0.219
5	H	0.126
6	H	0.126
7	H	0.100
8	H	0.100
9	H	0.100
10	H	0.100

<r²>	114.749
(<r²>)^1/2	10.712

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)