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	hartrees
Energy at 0K	-476.572934
Energy at 298.15K	-476.576737
HF Energy	-476.427990
Nuclear repulsion energy	92.271377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3165	7.26
2	A'	3102	3102	21.08
3	A'	3031	3031	5.30
4	A'	1465	1465	6.26
5	A'	1376	1376	55.85
6	A'	1370	1370	19.06
7	A'	1169	1169	33.43
8	A'	1077	1077	6.90
9	A'	832	832	0.84
10	A'	395	395	1.88
11	A"	3094	3094	6.62
12	A"	1456	1456	8.43
13	A"	1036	1036	5.44
14	A"	763	763	12.89
15	A"	170	170	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.628	0.000
C2	-1.494	0.723	0.000
S3	0.878	-0.751	0.000
H4	0.528	1.591	0.000
H5	-1.960	-0.268	0.000
H6	-1.826	1.292	0.882
H7	-1.826	1.292	-0.882

	C1	C2	S3	H4	H5	H6	H7
C1		1.4969	1.6346	1.0988	2.1554	2.1345	2.1345
C2	1.4969		2.7923	2.2009	1.0948	1.1016	1.1016
S3	1.6346	2.7923		2.3682	2.8793	3.5025	3.5025
H4	1.0988	2.2009	2.3682		3.1065	2.5323	2.5323
H5	2.1554	1.0948	2.8793	3.1065		1.7974	1.7974
H6	2.1345	1.1016	3.5025	2.5323	1.7974		1.7644
H7	2.1345	1.1016	3.5025	2.5323	1.7974	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.598	C1	C2	H6	109.514
C1	C2	H7	109.514	C2	C1	S3	126.118
C2	C1	H4	115.108	S3	C1	H4	118.774
H5	C2	H6	109.832	H5	C2	H7	109.832
H6	C2	H7	106.414

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B2PLYP/daug-cc-pVDZ

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	0.842
2	C	0.739
3	S	-0.193
4	H	-0.767
5	H	-0.270
6	H	-0.176
7	H	-0.176

	x	y	z	Total
	-1.662	1.891	0.000	2.517
CHELPG
AIM
ESP

	x	y	z
x	8.342	-1.592	0.000
y	-1.592	8.094	0.000
z	0.000	0.000	5.536

<r²>	75.094
(<r²>)^1/2	8.666

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)