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	hartrees
Energy at 0K	-476.826349
Energy at 298.15K	-476.830159
HF Energy	-476.826349
Nuclear repulsion energy	93.524324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3164	6.31
2	A'	3086	3086	20.79
3	A'	3034	3034	2.69
4	A'	1480	1480	7.46
5	A'	1385	1385	66.87
6	A'	1379	1379	24.40
7	A'	1183	1183	40.12
8	A'	1085	1085	6.39
9	A'	845	845	1.34
10	A'	392	392	2.03
11	A"	3088	3088	4.31
12	A"	1468	1468	9.33
13	A"	1044	1044	4.82
14	A"	769	769	13.26
15	A"	173	173	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.616	0.000
C2	-1.479	0.702	0.000
S3	0.871	-0.733	0.000
H4	0.515	1.577	0.000
H5	-1.938	-0.281	0.000
H6	-1.816	1.265	0.873
H7	-1.816	1.265	-0.873

	C1	C2	S3	H4	H5	H6	H7
C1		1.4819	1.6058	1.0897	2.1357	2.1170	2.1170
C2	1.4819		2.7536	2.1773	1.0846	1.0920	1.0920
S3	1.6058	2.7536		2.3371	2.8452	3.4606	3.4606
H4	1.0897	2.1773	2.3371		3.0767	2.5081	2.5081
H5	2.1357	1.0846	2.8452	3.0767		1.7798	1.7798
H6	2.1170	1.0920	3.4606	2.5081	1.7798		1.7452
H7	2.1170	1.0920	3.4606	2.5081	1.7798	1.7452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.707	C1	C2	H6	109.746
C1	C2	H7	109.746	C2	C1	S3	126.158
C2	C1	H4	114.855	S3	C1	H4	118.987
H5	C2	H6	109.701	H5	C2	H7	109.701
H6	C2	H7	106.083

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B1B95/6-311+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	-0.177
2	C	-0.289
3	S	-0.211
4	H	0.168
5	H	0.173
6	H	0.168
7	H	0.168

	x	y	z	Total
	-1.679	1.852	0.000	2.500
CHELPG
AIM
ESP

	x	y	z
x	8.003	-1.645	0.000
y	-1.645	7.750	0.000
z	0.000	0.000	5.183

<r²>	73.194
(<r²>)^1/2	8.555

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B1B95/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)