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	hartrees
Energy at 0K	-476.770499
Energy at 298.15K	-476.774302
HF Energy	-476.770499
Nuclear repulsion energy	93.109993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3035	6.04
2	A'	3072	2965	20.73
3	A'	3015	2910	2.82
4	A'	1472	1420	7.25
5	A'	1376	1328	39.32
6	A'	1374	1326	48.07
7	A'	1171	1130	43.99
8	A'	1082	1044	7.73
9	A'	838	809	1.27
10	A'	392	378	2.15
11	A"	3066	2959	3.97
12	A"	1459	1408	9.51
13	A"	1040	1003	4.31
14	A"	765	739	13.73
15	A"	171	165	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.619	0.000
C2	-1.481	0.713	0.000
S3	0.872	-0.742	0.000
H4	0.521	1.579	0.000
H5	-1.950	-0.269	0.000
H6	-1.816	1.282	0.875
H7	-1.816	1.282	-0.875

	C1	C2	S3	H4	H5	H6	H7
C1		1.4844	1.6161	1.0922	2.1424	2.1216	2.1216
C2	1.4844		2.7666	2.1818	1.0878	1.0954	1.0954
S3	1.6161	2.7666		2.3470	2.8608	3.4759	3.4759
H4	1.0922	2.1818	2.3470		3.0854	2.5131	2.5131
H5	2.1424	1.0878	2.8608	3.0854		1.7851	1.7851
H6	2.1216	1.0954	3.4759	2.5131	1.7851		1.7493
H7	2.1216	1.0954	3.4759	2.5131	1.7851	1.7493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.867	C1	C2	H6	109.730
C1	C2	H7	109.730	C2	C1	S3	126.275
C2	C1	H4	114.874	S3	C1	H4	118.851
H5	C2	H6	109.691	H5	C2	H7	109.691
H6	C2	H7	105.961

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3PW91/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	-0.257
2	C	-0.476
3	S	-0.283
4	H	0.294
5	H	0.254
6	H	0.234
7	H	0.234

	x	y	z	Total
	-1.722	1.912	0.000	2.573
CHELPG
AIM
ESP

	x	y	z
x	8.289	-1.615	0.000
y	-1.615	7.970	0.000
z	0.000	0.000	5.417

<r²>	73.719
(<r²>)^1/2	8.586

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)