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	hartrees
Energy at 0K	-476.798587
Energy at 298.15K	-476.802367
HF Energy	-476.798587
Nuclear repulsion energy	92.523956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3031	10.95
2	A'	3086	2959	26.20
3	A'	3025	2900	4.91
4	A'	1502	1440	3.13
5	A'	1404	1346	25.16
6	A'	1392	1335	57.47
7	A'	1167	1119	43.29
8	A'	1089	1044	8.06
9	A'	833	799	0.83
10	A'	389	373	2.07
11	A"	3080	2952	9.67
12	A"	1495	1433	9.39
13	A"	1047	1004	2.97
14	A"	765	733	14.54
15	A"	165	159	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.624	0.000
C2	-1.493	0.718	0.000
S3	0.878	-0.747	0.000
H4	0.519	1.588	0.000
H5	-1.960	-0.267	0.000
H6	-1.826	1.287	0.878
H7	-1.826	1.287	-0.878

	C1	C2	S3	H4	H5	H6	H7
C1		1.4956	1.6276	1.0950	2.1531	2.1325	2.1325
C2	1.4956		2.7869	2.1918	1.0906	1.0984	1.0984
S3	1.6276	2.7869		2.3618	2.8787	3.4961	3.4961
H4	1.0950	2.1918	2.3618		3.0965	2.5228	2.5228
H5	2.1531	1.0906	2.8787	3.0965		1.7902	1.7902
H6	2.1325	1.0984	3.4961	2.5228	1.7902		1.7566
H7	2.1325	1.0984	3.4961	2.5228	1.7902	1.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.765	C1	C2	H6	109.637
C1	C2	H7	109.637	C2	C1	S3	126.279
C2	C1	H4	114.689	S3	C1	H4	119.033
H5	C2	H6	109.729	H5	C2	H7	109.729
H6	C2	H7	106.188

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: TPSSh/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	-0.171
2	C	-0.384
3	S	-0.080
4	H	0.162
5	H	0.163
6	H	0.155
7	H	0.155

	x	y	z	Total
	-1.801	2.024	0.000	2.709
CHELPG
AIM
ESP

	x	y	z
x	6.328	-2.005	0.000
y	-2.005	6.619	0.000
z	0.000	0.000	3.493

<r²>	74.293
(<r²>)^1/2	8.619

All results from a given calculation for CH3CHS (Thioacetaldehyde)

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

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)