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	hartrees
Energy at 0K	-476.722069
Energy at 298.15K	-476.725800
HF Energy	-476.722069
Nuclear repulsion energy	91.698360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3052	11.38
2	A'	2991	2967	32.29
3	A'	2943	2919	4.82
4	A'	1467	1455	2.84
5	A'	1373	1362	8.05
6	A'	1356	1345	71.10
7	A'	1124	1115	44.03
8	A'	1063	1054	8.78
9	A'	805	799	0.68
10	A'	385	382	1.85
11	A"	2983	2959	10.20
12	A"	1460	1448	9.13
13	A"	1021	1013	1.63
14	A"	747	741	14.08
15	A"	164	163	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.623	0.000
C2	-1.505	0.732	0.000
S3	0.886	-0.755	0.000
H4	0.518	1.598	0.000
H5	-1.987	-0.256	0.000
H6	-1.840	1.306	0.884
H7	-1.840	1.306	-0.884

	C1	C2	S3	H4	H5	H6	H7
C1		1.5089	1.6383	1.1039	2.1726	2.1528	2.1528
C2	1.5089		2.8157	2.2002	1.0989	1.1064	1.1064
S3	1.6383	2.8157		2.3818	2.9162	3.5301	3.5301
H4	1.1039	2.2002	2.3818		3.1160	2.5350	2.5350
H5	2.1726	1.0989	2.9162	3.1160		1.8007	1.8007
H6	2.1528	1.1064	3.5301	2.5350	1.8007		1.7689
H7	2.1528	1.1064	3.5301	2.5350	1.8007	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.877	C1	C2	H6	109.846
C1	C2	H7	109.846	C2	C1	S3	126.881
C2	C1	H4	113.823	S3	C1	H4	119.296
H5	C2	H6	109.480	H5	C2	H7	109.480
H6	C2	H7	106.148

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: BLYP/6-31G*

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	-0.147
2	C	-0.425
3	S	-0.090
4	H	0.161
5	H	0.173
6	H	0.164
7	H	0.164

	x	y	z	Total
	-1.741	1.964	0.000	2.624
CHELPG
AIM
ESP

	x	y	z
x	6.457	-2.048	0.000
y	-2.048	6.680	0.000
z	0.000	0.000	3.484

<r²>	75.476
(<r²>)^1/2	8.688

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)