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	hartrees
Energy at 0K	-476.802479
Energy at 298.15K	-476.806262
HF Energy	-476.802479
Nuclear repulsion energy	93.314502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3168	7.87
2	A'	3107	3107	19.27
3	A'	3039	3039	3.86
4	A'	1492	1492	7.73
5	A'	1403	1403	60.68
6	A'	1396	1396	20.60
7	A'	1185	1185	45.13
8	A'	1098	1098	7.04
9	A'	849	849	1.16
10	A'	403	403	2.15
11	A"	3097	3097	6.12
12	A"	1470	1470	9.92
13	A"	1052	1052	3.39
14	A"	766	766	13.86
15	A"	144	144	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.616	0.000
C2	-1.486	0.702	0.000
S3	0.874	-0.733	0.000
H4	0.513	1.578	0.000
H5	-1.947	-0.282	0.000
H6	-1.821	1.266	0.875
H7	-1.821	1.266	-0.875

	C1	C2	S3	H4	H5	H6	H7
C1		1.4883	1.6077	1.0901	2.1436	2.1221	2.1221
C2	1.4883		2.7626	2.1819	1.0868	1.0933	1.0933
S3	1.6077	2.7626		2.3391	2.8570	3.4677	3.4677
H4	1.0901	2.1819	2.3391		3.0833	2.5118	2.5118
H5	2.1436	1.0868	2.8570	3.0833		1.7822	1.7822
H6	2.1221	1.0933	3.4677	2.5118	1.7822		1.7505
H7	2.1221	1.0933	3.4677	2.5118	1.7822	1.7505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.750	C1	C2	H6	109.620
C1	C2	H7	109.620	C2	C1	S3	126.290
C2	C1	H4	114.727	S3	C1	H4	118.983
H5	C2	H6	109.669	H5	C2	H7	109.669
H6	C2	H7	106.368

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: wB97X-D/cc-pV(T+d)Z

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	-0.116
2	C	-0.195
3	S	-0.131
4	H	0.145
5	H	0.103
6	H	0.097
7	H	0.097

	x	y	z	Total
	-1.690	1.897	0.000	2.541
CHELPG
AIM
ESP

	x	y	z
x	7.116	-1.898	0.000
y	-1.898	7.208	0.000
z	0.000	0.000	4.291

<r²>	73.392
(<r²>)^1/2	8.567

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: wB97X-D/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)