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	hartrees
Energy at 0K	-476.770680
Energy at 298.15K	-476.774472
HF Energy	-476.770680
Nuclear repulsion energy	93.107907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3144	6.07
2	A'	3071	3071	20.80
3	A'	3015	3015	2.81
4	A'	1472	1472	7.25
5	A'	1376	1376	34.89
6	A'	1374	1374	52.47
7	A'	1171	1171	44.01
8	A'	1081	1081	7.69
9	A'	838	838	1.27
10	A'	392	392	2.15
11	A"	3066	3066	4.00
12	A"	1459	1459	9.42
13	A"	1040	1040	4.31
14	A"	765	765	13.71
15	A"	171	171	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.619	0.000
C2	-1.482	0.713	0.000
S3	0.872	-0.742	0.000
H4	0.521	1.579	0.000
H5	-1.950	-0.269	0.000
H6	-1.816	1.282	0.875
H7	-1.816	1.282	-0.875

	C1	C2	S3	H4	H5	H6	H7
C1		1.4845	1.6161	1.0922	2.1424	2.1216	2.1216
C2	1.4845		2.7668	2.1818	1.0878	1.0954	1.0954
S3	1.6161	2.7668		2.3469	2.8611	3.4760	3.4760
H4	1.0922	2.1818	2.3469		3.0853	2.5130	2.5130
H5	2.1424	1.0878	2.8611	3.0853		1.7850	1.7850
H6	2.1216	1.0954	3.4760	2.5130	1.7850		1.7492
H7	2.1216	1.0954	3.4760	2.5130	1.7850	1.7492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.864	C1	C2	H6	109.726
C1	C2	H7	109.726	C2	C1	S3	126.285
C2	C1	H4	114.867	S3	C1	H4	118.848
H5	C2	H6	109.695	H5	C2	H7	109.695
H6	C2	H7	105.962

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3PW91/daug-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	-0.279
2	C	0.007
3	S	-0.897
4	H	0.158
5	H	0.396
6	H	0.307
7	H	0.307

	x	y	z	Total
	-1.721	1.910	0.000	2.571
CHELPG
AIM
ESP

	x	y	z
x	8.312	-1.603	0.000
y	-1.603	7.984	0.000
z	0.000	0.000	5.449

<r²>	73.721
(<r²>)^1/2	8.586

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)