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	hartrees
Energy at 0K	-476.842334
Energy at 298.15K	-476.846119
HF Energy	-476.842334
Nuclear repulsion energy	92.634515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3023	11.11
2	A'	3066	2955	25.43
3	A'	3008	2898	4.51
4	A'	1490	1436	5.24
5	A'	1392	1342	13.72
6	A'	1383	1332	64.92
7	A'	1158	1116	47.28
8	A'	1084	1045	7.89
9	A'	829	799	0.95
10	A'	386	372	1.99
11	A"	3055	2944	8.69
12	A"	1483	1429	10.53
13	A"	1044	1006	5.01
14	A"	765	737	13.09
15	A"	166	160	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.625	0.000
C2	-1.488	0.720	0.000
S3	0.875	-0.748	0.000
H4	0.522	1.585	0.000
H5	-1.956	-0.264	0.000
H6	-1.821	1.289	0.877
H7	-1.821	1.289	-0.877

	C1	C2	S3	H4	H5	H6	H7
C1		1.4912	1.6280	1.0932	2.1480	2.1272	2.1272
C2	1.4912		2.7821	2.1885	1.0891	1.0971	1.0971
S3	1.6280	2.7821		2.3597	2.8720	3.4907	3.4907
H4	1.0932	2.1885	2.3597		3.0915	2.5191	2.5191
H5	2.1480	1.0891	2.8720	3.0915		1.7882	1.7882
H6	2.1272	1.0971	3.4907	2.5191	1.7882		1.7547
H7	2.1272	1.0971	3.4907	2.5191	1.7882	1.7547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.760	C1	C2	H6	109.603
C1	C2	H7	109.603	C2	C1	S3	126.186
C2	C1	H4	114.866	S3	C1	H4	118.948
H5	C2	H6	109.760	H5	C2	H7	109.760
H6	C2	H7	106.202

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: TPSSh/TZVP

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	-0.156
2	C	-0.251
3	S	-0.123
4	H	0.152
5	H	0.129
6	H	0.125
7	H	0.125

	x	y	z	Total
	-1.736	1.929	0.000	2.595
CHELPG
AIM
ESP

	x	y	z
x	6.953	-2.108	0.000
y	-2.108	7.331	0.000
z	0.000	0.000	4.104

<r²>	74.305
(<r²>)^1/2	8.620

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)