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	hartrees
Energy at 0K	-476.790286
Energy at 298.15K	-476.794039
HF Energy	-476.790286
Nuclear repulsion energy	92.178095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3045	10.92
2	A'	2977	2968	30.84
3	A'	2930	2921	4.60
4	A'	1441	1437	4.82
5	A'	1352	1348	5.22
6	A'	1336	1332	69.01
7	A'	1116	1113	50.19
8	A'	1054	1051	6.72
9	A'	802	800	1.20
10	A'	384	383	1.98
11	A"	2964	2955	8.13
12	A"	1433	1428	7.97
13	A"	1013	1010	3.10
14	A"	745	743	12.51
15	A"	169	169	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.625	0.000
C2	-1.494	0.729	0.000
S3	0.879	-0.754	0.000
H4	0.524	1.589	0.000
H5	-1.974	-0.253	0.000
H6	-1.828	1.304	0.878
H7	-1.828	1.304	-0.878

	C1	C2	S3	H4	H5	H6	H7
C1		1.4975	1.6354	1.0977	2.1607	2.1392	2.1392
C2	1.4975		2.7986	2.1937	1.0932	1.1019	1.1019
S3	1.6354	2.7986		2.3701	2.8974	3.5128	3.5128
H4	1.0977	2.1937	2.3701		3.1042	2.5273	2.5273
H5	2.1607	1.0932	2.8974	3.1042		1.7937	1.7937
H6	2.1392	1.1019	3.5128	2.5273	1.7937		1.7569
H7	2.1392	1.1019	3.5128	2.5273	1.7937	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.080	C1	C2	H6	109.824
C1	C2	H7	109.824	C2	C1	S3	126.523
C2	C1	H4	114.527	S3	C1	H4	118.951
H5	C2	H6	109.594	H5	C2	H7	109.594
H6	C2	H7	105.726

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: BLYP/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	-0.101
2	C	-0.219
3	S	-0.120
4	H	0.127
5	H	0.107
6	H	0.103
7	H	0.103

	x	y	z	Total
	-1.613	1.812	0.000	2.426
CHELPG
AIM
ESP

	x	y	z
x	7.592	-2.025	0.000
y	-2.025	7.529	0.000
z	0.000	0.000	4.398

<r²>	75.143
(<r²>)^1/2	8.668

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)