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	hartrees
Energy at 0K	-476.539265
Energy at 298.15K	-476.543074
HF Energy	-476.403688
Nuclear repulsion energy	92.624992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3200	8.19
2	A'	3133	3133	21.63
3	A'	3068	3068	4.46
4	A'	1514	1514	3.38
5	A'	1425	1425	25.85
6	A'	1408	1408	46.14
7	A'	1180	1180	32.44
8	A'	1102	1102	6.62
9	A'	840	840	0.68
10	A'	400	400	1.75
11	A"	3129	3129	8.49
12	A"	1508	1508	9.28
13	A"	1064	1064	2.87
14	A"	777	777	13.95
15	A"	168	168	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.624	0.000
C2	-1.492	0.718	0.000
S3	0.878	-0.746	0.000
H4	0.518	1.585	0.000
H5	-1.955	-0.267	0.000
H6	-1.827	1.281	0.877
H7	-1.827	1.281	-0.877

	C1	C2	S3	H4	H5	H6	H7
C1		1.4950	1.6265	1.0918	2.1482	2.1304	2.1304
C2	1.4950		2.7852	2.1890	1.0882	1.0947	1.0947
S3	1.6265	2.7852		2.3582	2.8725	3.4914	3.4914
H4	1.0918	2.1890	2.3582		3.0893	2.5221	2.5221
H5	2.1482	1.0882	2.8725	3.0893		1.7835	1.7835
H6	2.1304	1.0947	3.4914	2.5221	1.7835		1.7545
H7	2.1304	1.0947	3.4914	2.5221	1.7835	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.558	C1	C2	H6	109.737
C1	C2	H7	109.737	C2	C1	S3	126.261
C2	C1	H4	114.711	S3	C1	H4	119.028
H5	C2	H6	109.581	H5	C2	H7	109.581
H6	C2	H7	106.516

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B2PLYP/6-31G**

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	-0.144
2	C	-0.348
3	S	-0.075
4	H	0.143
5	H	0.147
6	H	0.139
7	H	0.139

	x	y	z	Total
	-1.660	1.906	0.000	2.527
CHELPG
AIM
ESP

	x	y	z
x	6.107	-1.921	0.000
y	-1.921	6.481	0.000
z	0.000	0.000	3.445

<r²>	74.330
(<r²>)^1/2	8.621

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)