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	hartrees
Energy at 0K	-476.599545
Energy at 298.15K	-476.594569
HF Energy	-476.799194
Nuclear repulsion energy	92.751579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3036	7.47
2	A'	3071	2964	20.79
3	A'	3014	2909	3.43
4	A'	1477	1425	3.92
5	A'	1384	1335	5.85
6	A'	1376	1328	76.34
7	A'	1165	1125	42.87
8	A'	1082	1044	6.77
9	A'	832	803	0.89
10	A'	393	379	2.27
11	A"	3064	2957	6.37
12	A"	1470	1418	7.65
13	A"	1047	1011	2.22
14	A"	771	744	10.74
15	A"	177	171	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.618	0.000
C2	-1.491	0.715	0.000
S3	0.878	-0.743	0.000
H4	0.514	1.585	0.000
H5	-1.962	-0.269	0.000
H6	-1.826	1.285	0.878
H7	-1.826	1.285	-0.878

	C1	C2	S3	H4	H5	H6	H7
C1		1.4942	1.6193	1.0948	2.1533	2.1324	2.1324
C2	1.4942		2.7815	2.1855	1.0908	1.0984	1.0984
S3	1.6193	2.7815		2.3558	2.8793	3.4913	3.4913
H4	1.0948	2.1855	2.3558		3.0930	2.5166	2.5166
H5	2.1533	1.0908	2.8793	3.0930		1.7894	1.7894
H6	2.1324	1.0984	3.4913	2.5166	1.7894		1.7551
H7	2.1324	1.0984	3.4913	2.5166	1.7894	1.7551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.721	C1	C2	H6	109.688
C1	C2	H7	109.688	C2	C1	S3	126.626
C2	C1	H4	114.156	S3	C1	H4	119.218
H5	C2	H6	109.644	H5	C2	H7	109.644
H6	C2	H7	106.307

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: G4

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	0.057
2	C	-0.411
3	S	-0.230
4	H	0.135
5	H	0.153
6	H	0.147
7	H	0.147

	x	y	z	Total
	-1.724	1.951	0.000	2.603
CHELPG
AIM
ESP

<r²>	74.074
(<r²>)^1/2	8.607

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: G4

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)