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	hartrees
Energy at 0K	-476.831755
Energy at 298.15K	-476.835555
HF Energy	-476.831755
Nuclear repulsion energy	93.428157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3166	6.51
2	A'	3093	3093	20.10
3	A'	3037	3037	2.85
4	A'	1479	1479	7.73
5	A'	1384	1384	73.02
6	A'	1379	1379	16.74
7	A'	1181	1181	40.20
8	A'	1085	1085	7.12
9	A'	844	844	1.26
10	A'	390	390	2.18
11	A"	3090	3090	4.28
12	A"	1466	1466	9.09
13	A"	1044	1044	4.60
14	A"	768	768	13.16
15	A"	173	173	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.618	0.000
C2	-1.479	0.706	0.000
S3	0.870	-0.736	0.000
H4	0.517	1.577	0.000
H5	-1.938	-0.277	0.000
H6	-1.814	1.270	0.873
H7	-1.814	1.270	-0.873

	C1	C2	S3	H4	H5	H6	H7
C1		1.4813	1.6100	1.0889	2.1346	2.1159	2.1159
C2	1.4813		2.7561	2.1775	1.0845	1.0919	1.0919
S3	1.6100	2.7561		2.3398	2.8452	3.4629	3.4629
H4	1.0889	2.1775	2.3398		3.0759	2.5079	2.5079
H5	2.1346	1.0845	2.8452	3.0759		1.7802	1.7802
H6	2.1159	1.0919	3.4629	2.5079	1.7802		1.7452
H7	2.1159	1.0919	3.4629	2.5079	1.7802	1.7452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.668	C1	C2	H6	109.705
C1	C2	H7	109.705	C2	C1	S3	126.090
C2	C1	H4	114.967	S3	C1	H4	118.943
H5	C2	H6	109.758	H5	C2	H7	109.758
H6	C2	H7	106.094

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B1B95/daug-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	-0.468
2	C	-0.688
3	S	-0.562
4	H	0.279
5	H	0.497
6	H	0.471
7	H	0.471

	x	y	z	Total
	-1.692	1.878	0.000	2.528
CHELPG
AIM
ESP

	x	y	z
x	8.246	-1.576	0.000
y	-1.576	7.933	0.000
z	0.000	0.000	5.416

<r²>	73.292
(<r²>)^1/2	8.561

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)