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	hartrees
Energy at 0K	-476.825660
Energy at 298.15K	-476.829473
HF Energy	-476.825660
Nuclear repulsion energy	93.370294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3162	5.86
2	A'	3086	3086	20.31
3	A'	3031	3031	2.58
4	A'	1481	1481	7.68
5	A'	1386	1386	51.66
6	A'	1382	1382	38.82
7	A'	1183	1183	42.27
8	A'	1088	1088	7.00
9	A'	846	846	1.28
10	A'	396	396	2.07
11	A"	3085	3085	4.04
12	A"	1468	1468	9.82
13	A"	1046	1046	4.71
14	A"	771	771	13.71
15	A"	171	171	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.616	0.000
C2	-1.481	0.706	0.000
S3	0.871	-0.736	0.000
H4	0.517	1.577	0.000
H5	-1.945	-0.276	0.000
H6	-1.816	1.272	0.874
H7	-1.816	1.272	-0.874

	C1	C2	S3	H4	H5	H6	H7
C1		1.4833	1.6087	1.0914	2.1397	2.1194	2.1194
C2	1.4833		2.7589	2.1792	1.0864	1.0939	1.0939
S3	1.6087	2.7589		2.3403	2.8535	3.4668	3.4668
H4	1.0914	2.1792	2.3403		3.0815	2.5099	2.5099
H5	2.1397	1.0864	2.8535	3.0815		1.7826	1.7826
H6	2.1194	1.0939	3.4668	2.5099	1.7826		1.7477
H7	2.1194	1.0939	3.4668	2.5099	1.7826	1.7477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.817	C1	C2	H6	109.724
C1	C2	H7	109.724	C2	C1	S3	126.278
C2	C1	H4	114.797	S3	C1	H4	118.925
H5	C2	H6	109.685	H5	C2	H7	109.685
H6	C2	H7	106.041

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	-0.183
2	C	-0.173
3	S	-0.190
4	H	0.134
5	H	0.138
6	H	0.137
7	H	0.137

	x	y	z	Total
	-1.709	1.893	0.000	2.550
CHELPG
AIM
ESP

	x	y	z
x	8.017	-1.656	0.000
y	-1.656	7.777	0.000
z	0.000	0.000	5.209

<r²>	73.410
(<r²>)^1/2	8.568

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)