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	hartrees
Energy at 0K	-475.612344
Energy at 298.15K	-475.616281
HF Energy	-475.612344
Nuclear repulsion energy	93.635202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	2971	15.26
2	A'	3247	2943	13.96
3	A'	3154	2858	10.11
4	A'	1600	1450	6.86
5	A'	1522	1380	19.86
6	A'	1501	1360	59.65
7	A'	1241	1125	57.02
8	A'	1171	1062	12.09
9	A'	889	805	0.62
10	A'	421	381	3.33
11	A"	3200	2901	14.56
12	A"	1593	1444	8.54
13	A"	1157	1049	6.29
14	A"	844	765	10.78
15	A"	186	169	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.611	0.000
C2	-1.490	0.694	0.000
S3	0.876	-0.726	0.000
H4	0.504	1.566	0.000
H5	-1.943	-0.285	0.000
H6	-1.819	1.250	0.873
H7	-1.819	1.250	-0.873

	C1	C2	S3	H4	H5	H6	H7
C1		1.4923	1.5977	1.0799	2.1398	2.1163	2.1163
C2	1.4923		2.7592	2.1761	1.0787	1.0857	1.0857
S3	1.5977	2.7592		2.3211	2.8538	3.4535	3.4535
H4	1.0799	2.1761	2.3211		3.0682	2.5014	2.5014
H5	2.1398	1.0787	2.8538	3.0682		1.7698	1.7698
H6	2.1163	1.0857	3.4535	2.5014	1.7698		1.7453
H7	2.1163	1.0857	3.4535	2.5014	1.7698	1.7453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.656	C1	C2	H6	109.339
C1	C2	H7	109.339	C2	C1	S3	126.460
C2	C1	H4	114.614	S3	C1	H4	118.925
H5	C2	H6	109.705	H5	C2	H7	109.705
H6	C2	H7	106.980

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HF/Def2TZVPP

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	-0.019
2	C	-0.110
3	S	-0.164
4	H	0.077
5	H	0.082
6	H	0.067
7	H	0.067

	x	y	z	Total
	-1.819	2.098	0.000	2.777
CHELPG
AIM
ESP

	x	y	z
x	6.904	-1.879	0.000
y	-1.879	7.203	0.000
z	0.000	0.000	4.517

<r²>	73.415
(<r²>)^1/2	8.568

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)