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	hartrees
Energy at 0K	-476.814005
Energy at 298.15K	-476.817810
HF Energy	-476.814005
Nuclear repulsion energy	93.049611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3032	8.51
2	A'	3098	2964	23.60
3	A'	3036	2905	2.71
4	A'	1484	1420	6.50
5	A'	1393	1332	86.65
6	A'	1382	1323	10.21
7	A'	1186	1135	47.88
8	A'	1091	1044	8.96
9	A'	845	809	0.85
10	A'	398	381	1.41
11	A"	3093	2959	6.20
12	A"	1469	1406	13.81
13	A"	1043	998	4.44
14	A"	773	740	18.87
15	A"	164	157	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.618	0.000
C2	-1.482	0.717	0.000
S3	0.872	-0.744	0.000
H4	0.525	1.576	0.000
H5	-1.955	-0.263	0.000
H6	-1.813	1.287	0.876
H7	-1.813	1.287	-0.876

	C1	C2	S3	H4	H5	H6	H7
C1		1.4856	1.6165	1.0928	2.1442	2.1217	2.1217
C2	1.4856		2.7705	2.1829	1.0884	1.0958	1.0958
S3	1.6165	2.7705		2.3458	2.8674	3.4782	3.4782
H4	1.0928	2.1829	2.3458		3.0873	2.5130	2.5130
H5	2.1442	1.0884	2.8674	3.0873		1.7858	1.7858
H6	2.1217	1.0958	3.4782	2.5130	1.7858		1.7517
H7	2.1217	1.0958	3.4782	2.5130	1.7858	1.7517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.903	C1	C2	H6	109.632
C1	C2	H7	109.632	C2	C1	S3	126.482
C2	C1	H4	114.843	S3	C1	H4	118.675
H5	C2	H6	109.692	H5	C2	H7	109.692
H6	C2	H7	106.123

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: mPW1PW91/6-311G**

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	-0.290
2	C	-0.304
3	S	-0.031
4	H	0.166
5	H	0.160
6	H	0.149
7	H	0.149

	x	y	z	Total
	-1.795	1.962	0.000	2.659
CHELPG
AIM
ESP

	x	y	z
x	6.672	-2.175	0.000
y	-2.175	6.908	0.000
z	0.000	0.000	3.552

<r²>	73.932
(<r²>)^1/2	8.598

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)