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	hartrees
Energy at 0K	-475.492766
Energy at 298.15K	-475.496648
HF Energy	-475.492766
Nuclear repulsion energy	92.110985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3015	41.35
2	A'	3329	2998	1.80
3	A'	3191	2873	15.17
4	A'	1628	1466	10.10
5	A'	1558	1403	17.64
6	A'	1523	1371	38.14
7	A'	1248	1123	38.86
8	A'	1194	1075	31.94
9	A'	876	789	2.80
10	A'	421	379	3.22
11	A"	3259	2935	27.55
12	A"	1625	1464	18.28
13	A"	1161	1046	4.26
14	A"	849	765	21.81
15	A"	154	139	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.633	0.000
C2	-1.496	0.738	0.000
S3	0.880	-0.760	0.000
H4	0.521	1.576	0.000
H5	-1.966	-0.234	0.000
H6	-1.826	1.294	0.873
H7	-1.826	1.294	-0.873

	C1	C2	S3	H4	H5	H6	H7
C1		1.5001	1.6469	1.0778	2.1484	2.1291	2.1291
C2	1.5001		2.8086	2.1849	1.0793	1.0865	1.0865
S3	1.6469	2.8086		2.3630	2.8937	3.5071	3.5071
H4	1.0778	2.1849	2.3630		3.0760	2.5199	2.5199
H5	2.1484	1.0793	2.8937	3.0760		1.7657	1.7657
H6	2.1291	1.0865	3.5071	2.5199	1.7657		1.7466
H7	2.1291	1.0865	3.5071	2.5199	1.7657	1.7466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.764	C1	C2	H6	109.764
C1	C2	H7	109.764	C2	C1	S3	126.309
C2	C1	H4	114.905	S3	C1	H4	118.786
H5	C2	H6	109.224	H5	C2	H7	109.224
H6	C2	H7	106.978

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HF/SDD

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	-0.346
2	C	-0.534
3	S	0.031
4	H	0.220
5	H	0.219
6	H	0.205
7	H	0.205

	x	y	z	Total
	-2.058	2.452	0.000	3.202
CHELPG
AIM
ESP

	x	y	z
x	5.301	-2.345	0.000
y	-2.345	6.576	0.000
z	0.000	0.000	2.927

<r²>	75.549
(<r²>)^1/2	8.692

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)