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	hartrees
Energy at 0K	-476.549577
Energy at 298.15K	-476.553331
HF Energy	-476.549577
Nuclear repulsion energy	92.525864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	3050	7.61
2	A'	2981	2961	28.41
3	A'	2942	2921	2.51
4	A'	1425	1416	6.13
5	A'	1329	1320	26.23
6	A'	1326	1317	64.37
7	A'	1139	1131	42.57
8	A'	1048	1041	7.23
9	A'	815	809	1.70
10	A'	383	380	2.12
11	A"	2989	2968	4.45
12	A"	1412	1402	9.43
13	A"	1000	993	2.96
14	A"	740	734	13.30
15	A"	172	171	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.624	0.000
C2	-1.486	0.722	0.000
S3	0.875	-0.750	0.000
H4	0.526	1.592	0.000
H5	-1.961	-0.265	0.000
H6	-1.823	1.298	0.879
H7	-1.823	1.298	-0.879

	C1	C2	S3	H4	H5	H6	H7
C1		1.4890	1.6285	1.1011	2.1530	2.1332	2.1332
C2	1.4890		2.7817	2.1912	1.0956	1.1037	1.1037
S3	1.6285	2.7817		2.3672	2.8766	3.4991	3.4991
H4	1.1011	2.1912	2.3672		3.1032	2.5249	2.5249
H5	2.1530	1.0956	2.8766	3.1032		1.7986	1.7986
H6	2.1332	1.1037	3.4991	2.5249	1.7986		1.7580
H7	2.1332	1.1037	3.4991	2.5249	1.7986	1.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.921	C1	C2	H6	109.835
C1	C2	H7	109.835	C2	C1	S3	126.262
C2	C1	H4	114.734	S3	C1	H4	119.004
H5	C2	H6	109.738	H5	C2	H7	109.738
H6	C2	H7	105.578

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: PBEPBE/cc-pVTZ

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	-0.095
2	C	-0.230
3	S	-0.135
4	H	0.125
5	H	0.112
6	H	0.112
7	H	0.112

	x	y	z	Total
	-1.659	1.837	0.000	2.475
CHELPG
AIM
ESP

	x	y	z
x	7.585	-1.997	0.000
y	-1.997	7.492	0.000
z	0.000	0.000	4.400

<r²>	74.432
(<r²>)^1/2	8.627

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)