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	hartrees
Energy at 0K	-476.789468
Energy at 298.15K	-476.793279
HF Energy	-476.789468
Nuclear repulsion energy	92.742360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3053	5.18
2	A'	3099	2970	23.06
3	A'	3043	2916	3.42
4	A'	1463	1402	10.71
5	A'	1378	1320	78.39
6	A'	1363	1306	9.32
7	A'	1185	1136	34.78
8	A'	1080	1035	8.17
9	A'	848	813	1.43
10	A'	395	379	2.33
11	A"	3111	2981	3.96
12	A"	1444	1383	11.04
13	A"	1033	990	2.09
14	A"	769	737	13.48
15	A"	175	168	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.622	0.000
C2	-1.484	0.716	0.000
S3	0.874	-0.745	0.000
H4	0.524	1.591	0.000
H5	-1.956	-0.273	0.000
H6	-1.820	1.290	0.881
H7	-1.820	1.290	-0.881

	C1	C2	S3	H4	H5	H6	H7
C1		1.4871	1.6225	1.1020	2.1512	2.1296	2.1296
C2	1.4871		2.7741	2.1906	1.0961	1.1032	1.1032
S3	1.6225	2.7741		2.3624	2.8692	3.4892	3.4892
H4	1.1020	2.1906	2.3624		3.1028	2.5226	2.5226
H5	2.1512	1.0961	2.8692	3.1028		1.7987	1.7987
H6	2.1296	1.1032	3.4892	2.5226	1.7987		1.7611
H7	2.1296	1.1032	3.4892	2.5226	1.7987	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.876	C1	C2	H6	109.706
C1	C2	H7	109.706	C2	C1	S3	126.223
C2	C1	H4	114.766	S3	C1	H4	119.011
H5	C2	H6	109.735	H5	C2	H7	109.735
H6	C2	H7	105.908

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.131
2	C	-0.045
3	S	-0.113
4	H	0.076
5	H	0.066
6	H	0.074
7	H	0.074

	x	y	z	Total
	-1.668	1.881	0.000	2.514
CHELPG
AIM
ESP

	x	y	z
x	6.379	-2.017	0.000
y	-2.017	6.652	0.000
z	0.000	0.000	3.464

<r²>	73.868
(<r²>)^1/2	8.595

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)