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	hartrees
Energy at 0K	-474.427572
Energy at 298.15K	-474.431390
HF Energy	-474.427572
Nuclear repulsion energy	92.658641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3040	6.33
2	A'	3090	2965	17.60
3	A'	3032	2909	1.05
4	A'	1533	1471	5.97
5	A'	1441	1383	15.63
6	A'	1409	1351	68.73
7	A'	1173	1126	59.09
8	A'	1115	1069	4.61
9	A'	843	809	1.50
10	A'	406	390	1.54
11	A"	3083	2957	4.54
12	A"	1526	1465	16.35
13	A"	1078	1034	0.93
14	A"	791	759	27.09
15	A"	162	156	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.624	0.000
C2	-1.498	0.701	0.000
S3	0.882	-0.736	0.000
H4	0.503	1.597	0.000
H5	-1.946	-0.295	0.000
H6	-1.841	1.262	0.882
H7	-1.841	1.262	-0.882

	C1	C2	S3	H4	H5	H6	H7
C1		1.5000	1.6207	1.0951	2.1522	2.1392	2.1392
C2	1.5000		2.7802	2.1920	1.0922	1.1005	1.1005
S3	1.6207	2.7802		2.3632	2.8625	3.4910	3.4910
H4	1.0951	2.1920	2.3632		3.0945	2.5266	2.5266
H5	2.1522	1.0922	2.8625	3.0945		1.7928	1.7928
H6	2.1392	1.1005	3.4910	2.5266	1.7928		1.7644
H7	2.1392	1.1005	3.4910	2.5266	1.7928	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.278	C1	C2	H6	109.740
C1	C2	H7	109.740	C2	C1	S3	125.928
C2	C1	H4	114.368	S3	C1	H4	119.704
H5	C2	H6	109.697	H5	C2	H7	109.697
H6	C2	H7	106.575

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3PW91/3-21G*

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	-0.328
2	C	-0.679
3	S	0.012
4	H	0.248
5	H	0.253
6	H	0.247
7	H	0.247

	x	y	z	Total
	-1.713	1.891	0.000	2.551
CHELPG
AIM
ESP

	x	y	z
x	5.899	-1.986	0.000
y	-1.986	6.202	0.000
z	0.000	0.000	3.156

<r²>	74.099
(<r²>)^1/2	8.608

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)