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	hartrees
Energy at 0K	-476.773260
Energy at 298.15K	-476.777076
HF Energy	-476.773260
Nuclear repulsion energy	93.293245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3015	4.21
2	A'	3105	2967	13.59
3	A'	3041	2906	1.67
4	A'	1487	1421	7.12
5	A'	1396	1334	61.97
6	A'	1385	1324	24.12
7	A'	1186	1133	37.84
8	A'	1091	1043	6.01
9	A'	851	813	1.43
10	A'	396	378	2.15
11	A"	3099	2961	2.63
12	A"	1469	1404	9.03
13	A"	1050	1003	4.84
14	A"	755	721	14.61
15	A"	173	165	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.619	0.000
C2	-1.487	0.699	0.000
S3	0.874	-0.733	0.000
H4	0.514	1.580	0.000
H5	-1.938	-0.289	0.000
H6	-1.823	1.261	0.876
H7	-1.823	1.261	-0.876

	C1	C2	S3	H4	H5	H6	H7
C1		1.4889	1.6095	1.0901	2.1401	2.1219	2.1219
C2	1.4889		2.7614	2.1856	1.0863	1.0930	1.0930
S3	1.6095	2.7614		2.3408	2.8476	3.4664	3.4664
H4	1.0901	2.1856	2.3408		3.0829	2.5157	2.5157
H5	2.1401	1.0863	2.8476	3.0829		1.7832	1.7832
H6	2.1219	1.0930	3.4664	2.5157	1.7832		1.7510
H7	2.1219	1.0930	3.4664	2.5157	1.7832	1.7510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.458	C1	C2	H6	109.584
C1	C2	H7	109.584	C2	C1	S3	126.016
C2	C1	H4	114.996	S3	C1	H4	118.988
H5	C2	H6	109.817	H5	C2	H7	109.817
H6	C2	H7	106.452

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: M06-2X/aug-cc-pVTZ

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	-0.208
2	C	-0.706
3	S	-0.240
4	H	0.293
5	H	0.285
6	H	0.288
7	H	0.288

	x	y	z	Total
	-1.634	1.822	0.000	2.448
CHELPG
AIM
ESP

	x	y	z
x	8.112	-1.587	0.000
y	-1.587	7.819	0.000
z	0.000	0.000	5.399

<r²>	73.583
(<r²>)^1/2	8.578

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)