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	hartrees
Energy at 0K	-476.831624
Energy at 298.15K	-476.835426
HF Energy	-476.831624
Nuclear repulsion energy	93.260748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3162	5.63
2	A'	3092	3092	19.55
3	A'	3032	3032	2.62
4	A'	1480	1480	7.85
5	A'	1385	1385	62.88
6	A'	1382	1382	26.00
7	A'	1181	1181	42.67
8	A'	1088	1088	7.93
9	A'	845	845	1.22
10	A'	394	394	2.23
11	A"	3085	3085	3.77
12	A"	1465	1465	9.56
13	A"	1046	1046	4.42
14	A"	770	770	13.69
15	A"	172	172	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.618	0.000
C2	-1.480	0.710	0.000
S3	0.871	-0.739	0.000
H4	0.520	1.577	0.000
H5	-1.945	-0.272	0.000
H6	-1.814	1.277	0.874
H7	-1.814	1.277	-0.874

	C1	C2	S3	H4	H5	H6	H7
C1		1.4828	1.6131	1.0908	2.1390	2.1187	2.1187
C2	1.4828		2.7618	2.1797	1.0865	1.0940	1.0940
S3	1.6131	2.7618		2.3432	2.8543	3.4697	3.4697
H4	1.0908	2.1797	2.3432		3.0813	2.5103	2.5103
H5	2.1390	1.0865	2.8543	3.0813		1.7832	1.7832
H6	2.1187	1.0940	3.4697	2.5103	1.7832		1.7478
H7	2.1187	1.0940	3.4697	2.5103	1.7832	1.7478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.792	C1	C2	H6	109.692
C1	C2	H7	109.692	C2	C1	S3	126.221
C2	C1	H4	114.915	S3	C1	H4	118.864
H5	C2	H6	109.731	H5	C2	H7	109.731
H6	C2	H7	106.038

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: mPW1PW91/daug-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	-0.273
2	C	0.068
3	S	-0.996
4	H	0.174
5	H	0.429
6	H	0.299
7	H	0.299

	x	y	z	Total
	-1.722	1.919	0.000	2.578
CHELPG
AIM
ESP

	x	y	z
x	8.252	-1.593	0.000
y	-1.593	7.939	0.000
z	0.000	0.000	5.428

<r²>	73.527
(<r²>)^1/2	8.575

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)