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	hartrees
Energy at 0K	-476.832196
Energy at 298.15K	-476.836013
HF Energy	-476.832196
Nuclear repulsion energy	93.527667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3033	7.45
2	A'	3091	2959	22.90
3	A'	3037	2907	3.05
4	A'	1480	1417	7.02
5	A'	1386	1327	73.28
6	A'	1380	1321	15.33
7	A'	1183	1132	39.36
8	A'	1086	1040	6.68
9	A'	846	809	1.42
10	A'	391	374	2.24
11	A"	3091	2959	5.57
12	A"	1467	1404	9.25
13	A"	1045	1000	3.67
14	A"	770	737	12.91
15	A"	175	168	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.616	0.000
C2	-1.480	0.701	0.000
S3	0.871	-0.733	0.000
H4	0.513	1.577	0.000
H5	-1.936	-0.284	0.000
H6	-1.818	1.264	0.873
H7	-1.818	1.264	-0.873

	C1	C2	S3	H4	H5	H6	H7
C1		1.4821	1.6059	1.0892	2.1345	2.1176	2.1176
C2	1.4821		2.7532	2.1772	1.0846	1.0921	1.0921
S3	1.6059	2.7532		2.3374	2.8422	3.4606	3.4606
H4	1.0892	2.1772	2.3374		3.0755	2.5087	2.5087
H5	2.1345	1.0846	2.8422	3.0755		1.7801	1.7801
H6	2.1176	1.0921	3.4606	2.5087	1.7801		1.7453
H7	2.1176	1.0921	3.4606	2.5087	1.7801	1.7453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.591	C1	C2	H6	109.773
C1	C2	H7	109.773	C2	C1	S3	126.104
C2	C1	H4	114.857	S3	C1	H4	119.038
H5	C2	H6	109.733	H5	C2	H7	109.733
H6	C2	H7	106.087

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B1B95/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	-0.119
2	C	-0.292
3	S	-0.133
4	H	0.157
5	H	0.132
6	H	0.128
7	H	0.128

	x	y	z	Total
	-1.637	1.822	0.000	2.450
CHELPG
AIM
ESP

	x	y	z
x	7.186	-1.888	0.000
y	-1.888	7.190	0.000
z	0.000	0.000	4.283

<r²>	73.059
(<r²>)^1/2	8.547

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B1B95/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)