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	hartrees
Energy at 0K	-516.089933
Energy at 298.15K	-516.095724
HF Energy	-516.089933
Nuclear repulsion energy	152.852994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3048	1.87
2	A₁	3060	2911	15.17
3	A₁	1508	1435	0.36
4	A₁	1408	1340	8.08
5	A₁	1316	1253	142.81
6	A₁	1029	979	3.30
7	A₁	726	691	0.62
8	A₁	376	358	0.64
9	A₂	3116	2965	0.00
10	A₂	1477	1406	0.00
11	A₂	920	875	0.00
12	A₂	61	58	0.00
13	B₁	3123	2971	15.06
14	B₁	1502	1429	24.79
15	B₁	1078	1025	0.30
16	B₁	451	429	2.08
17	B₁	150	143	1.19
18	B₂	3202	3047	7.66
19	B₂	3053	2904	1.35
20	B₂	1469	1398	6.80
21	B₂	1401	1333	24.02
22	B₂	1239	1179	9.77
23	B₂	937	891	1.16
24	B₂	391	372	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.256
S2	0.000	0.000	1.375
C3	0.000	1.265	-1.062
C4	0.000	-1.265	-1.062
H5	0.000	2.148	-0.425
H6	0.000	-2.148	-0.425
H7	0.877	1.290	-1.718
H8	-0.877	1.290	-1.718
H9	-0.877	-1.290	-1.718
H10	0.877	-1.290	-1.718

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6308	1.4995	1.4995	2.1543	2.1543	2.1382	2.1382	2.1382	2.1382
S2	1.6308		2.7451	2.7451	2.8024	2.8024	3.4643	3.4643	3.4643	3.4643
C3	1.4995	2.7451		2.5294	1.0882	3.4711	1.0963	1.0963	2.7797	2.7797
C4	1.4995	2.7451	2.5294		3.4711	1.0882	2.7797	2.7797	1.0963	1.0963
H5	2.1543	2.8024	1.0882	3.4711		4.2953	1.7825	1.7825	3.7759	3.7759
H6	2.1543	2.8024	3.4711	1.0882	4.2953		3.7759	3.7759	1.7825	1.7825
H7	2.1382	3.4643	1.0963	2.7797	1.7825	3.7759		1.7546	3.1198	2.5796
H8	2.1382	3.4643	1.0963	2.7797	1.7825	3.7759	1.7546		2.5796	3.1198
H9	2.1382	3.4643	2.7797	1.0963	3.7759	1.7825	3.1198	2.5796		1.7546
H10	2.1382	3.4643	2.7797	1.0963	3.7759	1.7825	2.5796	3.1198	1.7546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.734	C1	C3	H7	109.953
C1	C3	H8	109.953	C1	C4	H6	111.734
C1	C4	H9	109.953	C1	C4	H10	109.953
S2	C1	C3	122.497	S2	C1	C4	122.497
C3	C1	C4	115.006	H5	C3	H7	109.368
H5	C3	H8	109.368	H6	C4	H9	109.368
H6	C4	H10	109.368	H7	C3	H8	106.312
H9	C4	H10	106.312

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: mPW1PW91/6-31G**

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	-0.053
2	S	-0.112
3	C	-0.409
4	C	-0.409
5	H	0.174
6	H	0.174
7	H	0.159
8	H	0.159
9	H	0.159
10	H	0.159

<r²>	114.607
(<r²>)^1/2	10.705

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)