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	hartrees
Energy at 0K	-476.816498
Energy at 298.15K	-476.820289
HF Energy	-476.816498
Nuclear repulsion energy	92.333075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3059	9.14
2	A'	3060	2976	29.49
3	A'	3010	2927	5.91
4	A'	1467	1427	4.67
5	A'	1374	1336	46.40
6	A'	1366	1329	34.96
7	A'	1166	1134	38.85
8	A'	1074	1045	7.00
9	A'	834	811	1.21
10	A'	386	375	2.32
11	A"	3069	2984	7.89
12	A"	1457	1417	8.69
13	A"	1031	1002	2.66
14	A"	760	739	12.00
15	A"	174	169	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.626	0.000
C2	-1.492	0.718	0.000
S3	0.878	-0.748	0.000
H4	0.523	1.598	0.000
H5	-1.961	-0.275	0.000
H6	-1.829	1.292	0.884
H7	-1.829	1.292	-0.884

	C1	C2	S3	H4	H5	H6	H7
C1		1.4953	1.6308	1.1035	2.1582	2.1372	2.1372
C2	1.4953		2.7875	2.1989	1.0981	1.1056	1.1056
S3	1.6308	2.7875		2.3726	2.8786	3.5026	3.5026
H4	1.1035	2.1989	2.3726		3.1108	2.5306	2.5306
H5	2.1582	1.0981	2.8786	3.1108		1.8032	1.8032
H6	2.1372	1.1056	3.5026	2.5306	1.8032		1.7670
H7	2.1372	1.1056	3.5026	2.5306	1.8032	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.738	C1	C2	H6	109.602
C1	C2	H7	109.602	C2	C1	S3	126.116
C2	C1	H4	114.753	S3	C1	H4	119.131
H5	C2	H6	109.823	H5	C2	H7	109.823
H6	C2	H7	106.092

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: TPSSh/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	-0.115
2	C	-0.014
3	S	-0.122
4	H	0.067
5	H	0.057
6	H	0.063
7	H	0.063

	x	y	z	Total
	-1.667	1.876	0.000	2.509
CHELPG
AIM
ESP

	x	y	z
x	6.482	-2.037	0.000
y	-2.037	6.713	0.000
z	0.000	0.000	3.490

<r²>	74.421
(<r²>)^1/2	8.627

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)