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	hartrees
Energy at 0K	-476.694054
Energy at 298.15K	-476.697848
HF Energy	-476.694054
Nuclear repulsion energy	91.691765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3197	13.64
2	A'	3170	3170	9.47
3	A'	3047	3047	3.68
4	A'	1529	1529	7.44
5	A'	1457	1457	24.03
6	A'	1428	1428	58.72
7	A'	1194	1194	43.65
8	A'	1125	1125	17.87
9	A'	849	849	0.07
10	A'	409	409	1.98
11	A"	3113	3113	7.41
12	A"	1517	1517	18.66
13	A"	1082	1082	2.11
14	A"	796	796	25.84
15	A"	140	140	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.641	0.000
C2	-1.486	0.754	0.000
S3	0.874	-0.773	0.000
H4	0.543	1.587	0.000
H5	-1.967	-0.226	0.000
H6	-1.818	1.321	0.880
H7	-1.818	1.321	-0.880

	C1	C2	S3	H4	H5	H6	H7
C1		1.4905	1.6623	1.0912	2.1494	2.1311	2.1311
C2	1.4905		2.8107	2.1941	1.0910	1.0983	1.0983
S3	1.6623	2.8107		2.3835	2.8928	3.5219	3.5219
H4	1.0912	2.1941	2.3835		3.0966	2.5341	2.5341
H5	2.1494	1.0910	2.8928	3.0966		1.7856	1.7856
H6	2.1311	1.0983	3.5219	2.5341	1.7856		1.7602
H7	2.1311	1.0983	3.5219	2.5341	1.7856	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.808	C1	C2	H6	109.889
C1	C2	H7	109.889	C2	C1	S3	126.039
C2	C1	H4	115.529	S3	C1	H4	118.432
H5	C2	H6	109.295	H5	C2	H7	109.295
H6	C2	H7	106.521

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: wB97X-D/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	-0.351
2	C	-0.495
3	S	0.040
4	H	0.209
5	H	0.203
6	H	0.197
7	H	0.197

	x	y	z	Total
	-1.965	2.353	0.000	3.065
CHELPG
AIM
ESP

	x	y	z
x	5.863	-2.178	0.000
y	-2.178	6.639	0.000
z	0.000	0.000	3.215

<r²>	75.451
(<r²>)^1/2	8.686

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)