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	hartrees
Energy at 0K	-476.627305
Energy at 298.15K	-476.631118
HF Energy	-476.458377
Nuclear repulsion energy	93.050619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3162	7.54
2	A'	3094	3094	21.48
3	A'	3038	3038	4.55
4	A'	1491	1491	5.64
5	A'	1400	1400	12.78
6	A'	1387	1387	58.49
7	A'	1170	1170	35.76
8	A'	1089	1089	5.65
9	A'	836	836	1.14
10	A'	396	396	1.90
11	A"	3091	3091	6.53
12	A"	1485	1485	8.68
13	A"	1055	1055	4.60
14	A"	773	773	12.35
15	A"	174	174	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.620	0.000
C2	-1.488	0.707	0.000
S3	0.876	-0.738	0.000
H4	0.514	1.581	0.000
H5	-1.945	-0.278	0.000
H6	-1.825	1.269	0.875
H7	-1.825	1.269	-0.875

	C1	C2	S3	H4	H5	H6	H7
C1		1.4908	1.6162	1.0895	2.1427	2.1248	2.1248
C2	1.4908		2.7707	2.1848	1.0858	1.0926	1.0926
S3	1.6162	2.7707		2.3470	2.8584	3.4762	3.4762
H4	1.0895	2.1848	2.3470		3.0829	2.5163	2.5163
H5	2.1427	1.0858	2.8584	3.0829		1.7809	1.7809
H6	2.1248	1.0926	3.4762	2.5163	1.7809		1.7494
H7	2.1248	1.0926	3.4762	2.5163	1.7809	1.7494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.565	C1	C2	H6	109.705
C1	C2	H7	109.705	C2	C1	S3	126.143
C2	C1	H4	114.823	S3	C1	H4	119.034
H5	C2	H6	109.679	H5	C2	H7	109.679
H6	C2	H7	106.371

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B2PLYP/Def2TZVPP

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	-0.055
2	C	-0.180
3	S	-0.151
4	H	0.107
5	H	0.093
6	H	0.093
7	H	0.093

	x	y	z	Total
	-1.581	1.775	0.000	2.376
CHELPG
AIM
ESP

	x	y	z
x	7.250	-1.831	0.000
y	-1.831	7.325	0.000
z	0.000	0.000	4.571

<r²>	73.941
(<r²>)^1/2	8.599

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)