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	hartrees
Energy at 0K	-476.799347
Energy at 298.15K	-476.803100
HF Energy	-476.799347
Nuclear repulsion energy	92.764825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3043	11.20
2	A'	2998	2957	33.15
3	A'	2956	2915	5.63
4	A'	1448	1428	5.12
5	A'	1354	1336	7.29
6	A'	1347	1329	73.92
7	A'	1138	1122	47.82
8	A'	1062	1048	5.64
9	A'	816	805	1.46
10	A'	390	384	2.01
11	A"	3003	2962	7.78
12	A"	1437	1417	8.28
13	A"	1018	1004	3.62
14	A"	748	738	12.03
15	A"	163	161	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.620	0.000
C2	-1.489	0.713	0.000
S3	0.877	-0.742	0.000
H4	0.516	1.589	0.000
H5	-1.957	-0.274	0.000
H6	-1.826	1.283	0.878
H7	-1.826	1.283	-0.878

	C1	C2	S3	H4	H5	H6	H7
C1		1.4920	1.6205	1.0970	2.1513	2.1316	2.1316
C2	1.4920		2.7775	2.1882	1.0916	1.0995	1.0995
S3	1.6205	2.7775		2.3587	2.8718	3.4896	3.4896
H4	1.0970	2.1882	2.3587		3.0955	2.5199	2.5199
H5	2.1513	1.0916	2.8718	3.0955		1.7917	1.7917
H6	2.1316	1.0995	3.4896	2.5199	1.7917		1.7551
H7	2.1316	1.0995	3.4896	2.5199	1.7917	1.7551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.811	C1	C2	H6	109.756
C1	C2	H7	109.756	C2	C1	S3	126.294
C2	C1	H4	114.520	S3	C1	H4	119.186
H5	C2	H6	109.717	H5	C2	H7	109.717
H6	C2	H7	105.913

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B97D3/Def2TZVPP

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	-0.023
2	C	-0.083
3	S	-0.191
4	H	0.094
5	H	0.066
6	H	0.069
7	H	0.069

	x	y	z	Total
	-1.654	1.801	0.000	2.445
CHELPG
AIM
ESP

	x	y	z
x	7.634	-1.941	0.000
y	-1.941	7.570	0.000
z	0.000	0.000	4.658

<r²>	74.131
(<r²>)^1/2	8.610

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)