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	hartrees
Energy at 0K	-475.569027
Energy at 298.15K	-475.572963
HF Energy	-475.569027
Nuclear repulsion energy	93.487401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	2980	13.25
2	A'	3260	2952	12.77
3	A'	3159	2861	9.16
4	A'	1600	1449	6.42
5	A'	1523	1379	22.07
6	A'	1499	1358	63.94
7	A'	1244	1126	55.70
8	A'	1170	1059	13.14
9	A'	889	805	0.80
10	A'	420	380	3.51
11	A"	3214	2910	13.35
12	A"	1593	1443	7.76
13	A"	1157	1047	4.21
14	A"	844	764	9.74
15	A"	187	170	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.611	0.000
C2	-1.493	0.696	0.000
S3	0.878	-0.727	0.000
H4	0.504	1.569	0.000
H5	-1.947	-0.285	0.000
H6	-1.822	1.253	0.874
H7	-1.822	1.253	-0.874

	C1	C2	S3	H4	H5	H6	H7
C1		1.4950	1.6005	1.0820	2.1435	2.1207	2.1207
C2	1.4950		2.7647	2.1788	1.0810	1.0880	1.0880
S3	1.6005	2.7647		2.3262	2.8593	3.4608	3.4608
H4	1.0820	2.1788	2.3262		3.0729	2.5048	2.5048
H5	2.1435	1.0810	2.8593	3.0729		1.7737	1.7737
H6	2.1207	1.0880	3.4608	2.5048	1.7737		1.7483
H7	2.1207	1.0880	3.4608	2.5048	1.7737	1.7483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.618	C1	C2	H6	109.365
C1	C2	H7	109.365	C2	C1	S3	126.504
C2	C1	H4	114.497	S3	C1	H4	118.999
H5	C2	H6	109.726	H5	C2	H7	109.726
H6	C2	H7	106.924

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HF/6-31G(2df,p)

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	-0.011
2	C	-0.434
3	S	-0.238
4	H	0.179
5	H	0.178
6	H	0.163
7	H	0.163

	x	y	z	Total
	-1.863	2.185	0.000	2.871
CHELPG
AIM
ESP

	x	y	z
x	6.378	-1.813	0.000
y	-1.813	6.661	0.000
z	0.000	0.000	3.985

<r²>	73.463
(<r²>)^1/2	8.571

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)