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	hartrees
Energy at 0K	-476.801788
Energy at 298.15K	-476.805564
HF Energy	-476.801788
Nuclear repulsion energy	93.201979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3028	6.89
2	A'	3106	2971	17.00
3	A'	3038	2906	3.57
4	A'	1491	1427	8.36
5	A'	1402	1341	62.31
6	A'	1395	1335	19.45
7	A'	1182	1131	46.25
8	A'	1097	1049	7.86
9	A'	847	810	0.99
10	A'	402	385	2.05
11	A"	3095	2961	4.90
12	A"	1469	1405	9.75
13	A"	1051	1006	4.40
14	A"	767	733	14.24
15	A"	141	135	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	-1.487	0.706	0.000
S3	0.874	-0.736	0.000
H4	0.512	1.579	0.000
H5	-1.949	-0.277	0.000
H6	-1.817	1.269	0.877
H7	-1.817	1.269	-0.877

	C1	C2	S3	H4	H5	H6	H7
C1		1.4895	1.6106	1.0899	2.1444	2.1202	2.1202
C2	1.4895		2.7669	2.1812	1.0869	1.0927	1.0927
S3	1.6106	2.7669		2.3427	2.8607	3.4687	3.4687
H4	1.0899	2.1812	2.3427		3.0828	2.5080	2.5080
H5	2.1444	1.0869	2.8607	3.0828		1.7825	1.7825
H6	2.1202	1.0927	3.4687	2.5080	1.7825		1.7533
H7	2.1202	1.0927	3.4687	2.5080	1.7825	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.721	C1	C2	H6	109.427
C1	C2	H7	109.427	C2	C1	S3	126.339
C2	C1	H4	114.586	S3	C1	H4	119.076
H5	C2	H6	109.724	H5	C2	H7	109.724
H6	C2	H7	106.687

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: wB97X-D/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	-0.328
2	C	-0.603
3	S	-0.226
4	H	0.332
5	H	0.274
6	H	0.276
7	H	0.276

	x	y	z	Total
	-1.733	1.952	0.000	2.610
CHELPG
AIM
ESP

	x	y	z
x	8.166	-1.557	0.000
y	-1.557	7.904	0.000
z	0.000	0.000	5.444

<r²>	73.627
(<r²>)^1/2	8.581

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)