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	hartrees
Energy at 0K	-88.685791
Energy at 298.15K	-88.689540
HF Energy	-88.685791
Nuclear repulsion energy	53.875439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3050	24.00
2	A'	3129	3008	23.52
3	A'	3020	2902	5.13
4	A'	1497	1439	10.96
5	A'	1420	1365	25.58
6	A'	1386	1332	43.09
7	A'	1164	1119	41.33
8	A'	1095	1052	20.13
9	A'	811	780	0.05
10	A'	390	375	2.04
11	A"	3086	2966	18.64
12	A"	1494	1436	20.56
13	A"	1052	1011	2.03
14	A"	774	744	28.44
15	A"	150	144	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.645	0.000
C2	-1.499	0.761	0.000
S3	0.881	-0.780	0.000
H4	0.537	1.599	0.000
H5	-1.984	-0.219	0.000
H6	-1.831	1.331	0.882
H7	-1.831	1.331	-0.882

	C1	C2	S3	H4	H5	H6	H7
C1		1.5032	1.6758	1.0949	2.1639	2.1450	2.1450
C2	1.5032		2.8353	2.2020	1.0930	1.1016	1.1016
S3	1.6758	2.8353		2.4039	2.9198	3.5485	3.5485
H4	1.0949	2.2020	2.4039		3.1084	2.5415	2.5415
H5	2.1639	1.0930	2.9198	3.1084		1.7897	1.7897
H6	2.1450	1.1016	3.5485	2.5415	1.7897		1.7637
H7	2.1450	1.1016	3.5485	2.5415	1.7897	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.947	C1	C2	H6	109.912
C1	C2	H7	109.912	C2	C1	S3	126.139
C2	C1	H4	114.989	S3	C1	H4	118.872
H5	C2	H6	109.272	H5	C2	H7	109.272
H6	C2	H7	106.365

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3LYP/LANL2DZ

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	-0.369
2	C	-0.573
3	S	0.019
4	H	0.239
5	H	0.237
6	H	0.223
7	H	0.223

	x	y	z	Total
	-1.917	2.143	0.000	2.875
CHELPG
AIM
ESP

	x	y	z
x	5.450	-2.402	0.000
y	-2.402	6.541	0.000
z	0.000	0.000	2.897

<r²>	62.132
(<r²>)^1/2	7.882

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)