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	hartrees
Energy at 0K	-476.726663
Energy at 298.15K	-476.730468
HF Energy	-476.726663
Nuclear repulsion energy	91.783308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3043	11.51
2	A'	3149	3003	14.08
3	A'	3041	2900	2.49
4	A'	1516	1446	6.80
5	A'	1438	1371	23.01
6	A'	1410	1345	62.09
7	A'	1190	1135	40.16
8	A'	1108	1057	18.78
9	A'	838	800	0.09
10	A'	400	381	2.03
11	A"	3103	2960	6.32
12	A"	1508	1438	17.42
13	A"	1069	1020	2.07
14	A"	789	752	25.52
15	A"	160	153	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.642	0.000
C2	-1.480	0.757	0.000
S3	0.870	-0.776	0.000
H4	0.547	1.586	0.000
H5	-1.962	-0.220	0.000
H6	-1.814	1.326	0.878
H7	-1.814	1.326	-0.878

	C1	C2	S3	H4	H5	H6	H7
C1		1.4846	1.6633	1.0911	2.1433	2.1279	2.1279
C2	1.4846		2.8058	2.1903	1.0897	1.0980	1.0980
S3	1.6633	2.8058		2.3835	2.8863	3.5200	3.5200
H4	1.0911	2.1903	2.3835		3.0919	2.5321	2.5321
H5	2.1433	1.0897	2.8863	3.0919		1.7843	1.7843
H6	2.1279	1.0980	3.5200	2.5321	1.7843		1.7555
H7	2.1279	1.0980	3.5200	2.5321	1.7843	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.820	C1	C2	H6	110.062
C1	C2	H7	110.062	C2	C1	S3	125.984
C2	C1	H4	115.654	S3	C1	H4	118.362
H5	C2	H6	109.295	H5	C2	H7	109.295
H6	C2	H7	106.143

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B1B95/6-31G

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	-0.364
2	C	-0.480
3	S	0.056
4	H	0.202
5	H	0.198
6	H	0.193
7	H	0.193

	x	y	z	Total
	-1.923	2.269	0.000	2.974
CHELPG
AIM
ESP

	x	y	z
x	5.932	-2.163	0.000
y	-2.163	6.606	0.000
z	0.000	0.000	3.206

<r²>	75.269
(<r²>)^1/2	8.676

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)