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	hartrees
Energy at 0K	-475.577010
Energy at 298.15K	-475.580940
HF Energy	-475.577010
Nuclear repulsion energy	93.106137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	3003	11.68
2	A'	3269	2968	17.56
3	A'	3171	2879	11.16
4	A'	1584	1438	9.42
5	A'	1510	1371	41.71
6	A'	1486	1349	39.30
7	A'	1246	1131	49.99
8	A'	1164	1057	13.20
9	A'	894	811	0.43
10	A'	421	382	3.35
11	A"	3233	2936	14.14
12	A"	1571	1427	9.91
13	A"	1142	1037	4.04
14	A"	838	761	10.81
15	A"	182	165	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.615	0.000
C2	-1.493	0.704	0.000
S3	0.878	-0.734	0.000
H4	0.512	1.578	0.000
H5	-1.952	-0.282	0.000
H6	-1.823	1.266	0.879
H7	-1.823	1.266	-0.879

	C1	C2	S3	H4	H5	H6	H7
C1		1.4953	1.6098	1.0901	2.1485	2.1259	2.1259
C2	1.4953		2.7725	2.1865	1.0875	1.0941	1.0941
S3	1.6098	2.7725		2.3409	2.8659	3.4736	3.4736
H4	1.0901	2.1865	2.3409		3.0868	2.5141	2.5141
H5	2.1485	1.0875	2.8659	3.0868		1.7841	1.7841
H6	2.1259	1.0941	3.4736	2.5141	1.7841		1.7578
H7	2.1259	1.0941	3.4736	2.5141	1.7841	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.604	C1	C2	H6	109.387
C1	C2	H7	109.387	C2	C1	S3	126.435
C2	C1	H4	114.590	S3	C1	H4	118.974
H5	C2	H6	109.728	H5	C2	H7	109.728
H6	C2	H7	106.890

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HF/cc-pVDZ

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	-0.102
2	C	-0.013
3	S	-0.145
4	H	0.079
5	H	0.061
6	H	0.059
7	H	0.059

	x	y	z	Total
	-1.790	2.119	0.000	2.774
CHELPG
AIM
ESP

	x	y	z
x	6.021	-2.051	0.000
y	-2.051	6.592	0.000
z	0.000	0.000	3.401

<r²>	73.891
(<r²>)^1/2	8.596

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)