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	hartrees
Energy at 0K	-476.431217
Energy at 298.15K	-476.435023
HF Energy	-476.346953
Nuclear repulsion energy	91.084353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3182	17.22
2	A'	3158	3158	10.07
3	A'	3045	3045	5.00
4	A'	1537	1537	7.30
5	A'	1464	1464	14.54
6	A'	1420	1420	46.11
7	A'	1172	1172	26.19
8	A'	1115	1115	18.09
9	A'	818	818	0.07
10	A'	401	401	1.66
11	A"	3104	3104	10.26
12	A"	1533	1533	14.03
13	A"	1087	1087	2.72
14	A"	790	790	23.69
15	A"	161	161	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.650	0.000
C2	-1.492	0.768	0.000
S3	0.876	-0.784	0.000
H4	0.551	1.591	0.000
H5	-1.972	-0.212	0.000
H6	-1.825	1.333	0.881
H7	-1.825	1.333	-0.881

	C1	C2	S3	H4	H5	H6	H7
C1		1.4968	1.6805	1.0908	2.1519	2.1391	2.1391
C2	1.4968		2.8319	2.2026	1.0914	1.0987	1.0987
S3	1.6805	2.8319		2.3974	2.9050	3.5441	3.5441
H4	1.0908	2.2026	2.3974		3.1010	2.5475	2.5475
H5	2.1519	1.0914	2.9050	3.1010		1.7853	1.7853
H6	2.1391	1.0987	3.5441	2.5475	1.7853		1.7622
H7	2.1391	1.0987	3.5441	2.5475	1.7853	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.533	C1	C2	H6	110.064
C1	C2	H7	110.064	C2	C1	S3	125.973
C2	C1	H4	115.806	S3	C1	H4	118.221
H5	C2	H6	109.210	H5	C2	H7	109.210
H6	C2	H7	106.631

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	-0.319
2	C	-0.437
3	S	0.047
4	H	0.182
5	H	0.180
6	H	0.173
7	H	0.173

	x	y	z	Total
	-1.793	2.178	0.000	2.821
CHELPG
AIM
ESP

	x	y	z
x	5.816	-2.130	0.000
y	-2.130	6.593	0.000
z	0.000	0.000	3.208

<r²>	76.523
(<r²>)^1/2	8.748

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)