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	hartrees
Energy at 0K	-476.800413
Energy at 298.15K	-476.804195
HF Energy	-476.800413
Nuclear repulsion energy	93.199642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3027	7.80
2	A'	3106	2969	19.00
3	A'	3039	2905	3.70
4	A'	1492	1426	7.69
5	A'	1403	1341	60.16
6	A'	1396	1335	20.25
7	A'	1183	1131	45.45
8	A'	1098	1049	7.57
9	A'	847	810	1.14
10	A'	403	385	2.21
11	A"	3097	2960	5.96
12	A"	1470	1405	9.95
13	A"	1051	1005	3.36
14	A"	767	733	13.78
15	A"	145	138	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	-1.487	0.706	0.000
S3	0.875	-0.736	0.000
H4	0.512	1.579	0.000
H5	-1.948	-0.279	0.000
H6	-1.818	1.268	0.877
H7	-1.818	1.268	-0.877

	C1	C2	S3	H4	H5	H6	H7
C1		1.4899	1.6105	1.0901	2.1442	2.1211	2.1211
C2	1.4899		2.7670	2.1813	1.0870	1.0928	1.0928
S3	1.6105	2.7670		2.3432	2.8599	3.4693	3.4693
H4	1.0901	2.1813	2.3432		3.0827	2.5087	2.5087
H5	2.1442	1.0870	2.8599	3.0827		1.7824	1.7824
H6	2.1211	1.0928	3.4693	2.5087	1.7824		1.7533
H7	2.1211	1.0928	3.4693	2.5087	1.7824	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.679	C1	C2	H6	109.467
C1	C2	H7	109.467	C2	C1	S3	126.327
C2	C1	H4	114.557	S3	C1	H4	119.116
H5	C2	H6	109.712	H5	C2	H7	109.712
H6	C2	H7	106.677

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: wB97X-D/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	-0.109
2	C	-0.194
3	S	-0.142
4	H	0.147
5	H	0.104
6	H	0.097
7	H	0.097

	x	y	z	Total
	-1.709	1.927	0.000	2.575
CHELPG
AIM
ESP

	x	y	z
x	7.111	-1.906	0.000
y	-1.906	7.222	0.000
z	0.000	0.000	4.294

<r²>	73.536
(<r²>)^1/2	8.575

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)