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	hartrees
Energy at 0K	-87.896712
Energy at 298.15K	-87.900592
HF Energy	-87.896712
Nuclear repulsion energy	54.379536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3353	3017	41.93
2	A'	3333	2999	2.30
3	A'	3192	2872	14.90
4	A'	1627	1464	9.67
5	A'	1559	1403	16.49
6	A'	1518	1366	38.86
7	A'	1245	1120	38.92
8	A'	1191	1072	33.40
9	A'	871	784	3.20
10	A'	419	377	3.15
11	A"	3260	2934	28.48
12	A"	1625	1462	18.13
13	A"	1160	1043	3.75
14	A"	848	763	21.12
15	A"	156	141	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.492	0.000
C2	-0.962	-0.659	0.000
S3	1.649	0.390	0.000
H4	-0.459	1.467	0.000
H5	-0.451	-1.609	0.000
H6	-1.606	-0.599	0.874
H7	-1.606	-0.599	-0.874

	C1	C2	S3	H4	H5	H6	H7
C1		1.5003	1.6524	1.0777	2.1493	2.1290	2.1290
C2	1.5003		2.8143	2.1848	1.0792	1.0866	1.0866
S3	1.6524	2.8143		2.3676	2.8996	3.5124	3.5124
H4	1.0777	2.1848	2.3676		3.0765	2.5194	2.5194
H5	2.1493	1.0792	2.8996	3.0765		1.7656	1.7656
H6	2.1290	1.0866	3.5124	2.5194	1.7656		1.7470
H7	2.1290	1.0866	3.5124	2.5194	1.7656	1.7470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.825	C1	C2	H6	109.731
C1	C2	H7	109.731	C2	C1	S3	126.349
C2	C1	H4	114.890	S3	C1	H4	118.761
H5	C2	H6	109.214	H5	C2	H7	109.214
H6	C2	H7	107.002

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HF/LANL2DZ

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	-0.339
2	C	-0.513
3	S	0.011
4	H	0.221
5	H	0.216
6	H	0.202
7	H	0.202

	x	y	z	Total
	-3.315	-0.261	0.000	3.325
CHELPG
AIM
ESP

	x	y	z
x	8.483	0.082	0.000
y	0.082	3.258	0.000
z	0.000	0.000	2.753

<r²>	56.315
(<r²>)^1/2	7.504

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)