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	hartrees
Energy at 0K	-476.529919
Energy at 298.15K	-476.533664
HF Energy	-476.529919
Nuclear repulsion energy	92.289512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3046	11.46
2	A'	2991	2960	34.94
3	A'	2947	2916	3.56
4	A'	1449	1434	4.69
5	A'	1347	1333	80.71
6	A'	1345	1331	22.56
7	A'	1146	1134	48.60
8	A'	1057	1046	10.35
9	A'	817	808	0.88
10	A'	389	385	1.23
11	A"	2996	2964	7.50
12	A"	1433	1418	14.52
13	A"	1007	996	3.64
14	A"	745	737	21.18
15	A"	163	161	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.623	0.000
C2	-1.488	0.731	0.000
S3	0.876	-0.755	0.000
H4	0.532	1.590	0.000
H5	-1.974	-0.253	0.000
H6	-1.823	1.309	0.880
H7	-1.823	1.309	-0.880

	C1	C2	S3	H4	H5	H6	H7
C1		1.4914	1.6327	1.1033	2.1600	2.1378	2.1378
C2	1.4914		2.7914	2.1949	1.0974	1.1055	1.1055
S3	1.6327	2.7914		2.3693	2.8941	3.5098	3.5098
H4	1.1033	2.1949	2.3693		3.1109	2.5306	2.5306
H5	2.1600	1.0974	2.8941	3.1109		1.7989	1.7989
H6	2.1378	1.1055	3.5098	2.5306	1.7989		1.7609
H7	2.1378	1.1055	3.5098	2.5306	1.7989	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.204	C1	C2	H6	109.923
C1	C2	H7	109.923	C2	C1	S3	126.576
C2	C1	H4	114.712	S3	C1	H4	118.712
H5	C2	H6	109.496	H5	C2	H7	109.496
H6	C2	H7	105.586

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: PBEPBE/6-311G*

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	-0.326
2	C	-0.639
3	S	-0.015
4	H	0.237
5	H	0.254
6	H	0.244
7	H	0.244

	x	y	z	Total
	-1.774	1.928	0.000	2.620
CHELPG
AIM
ESP

	x	y	z
x	7.006	-2.265	0.000
y	-2.265	7.111	0.000
z	0.000	0.000	3.589

<r²>	75.028
(<r²>)^1/2	8.662

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)