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	hartrees
Energy at 0K	-476.808622
Energy at 298.15K	-476.812420
HF Energy	-476.808622
Nuclear repulsion energy	92.319040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3050	7.69
2	A'	3062	2970	26.99
3	A'	3008	2918	4.74
4	A'	1453	1409	6.75
5	A'	1366	1325	49.18
6	A'	1362	1321	30.35
7	A'	1164	1129	38.23
8	A'	1072	1040	7.36
9	A'	834	809	1.13
10	A'	393	381	2.31
11	A"	3061	2969	7.09
12	A"	1439	1396	9.33
13	A"	1029	998	1.91
14	A"	764	741	11.67
15	A"	175	169	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.623	0.000
C2	-1.491	0.723	0.000
S3	0.878	-0.750	0.000
H4	0.524	1.595	0.000
H5	-1.969	-0.266	0.000
H6	-1.827	1.299	0.882
H7	-1.827	1.299	-0.882

	C1	C2	S3	H4	H5	H6	H7
C1		1.4945	1.6303	1.1037	2.1606	2.1387	2.1387
C2	1.4945		2.7897	2.1957	1.0983	1.1061	1.1061
S3	1.6303	2.7897		2.3717	2.8877	3.5064	3.5064
H4	1.1037	2.1957	2.3717		3.1109	2.5288	2.5288
H5	2.1606	1.0983	2.8877	3.1109		1.8020	1.8020
H6	2.1387	1.1061	3.5064	2.5288	1.8020		1.7649
H7	2.1387	1.1061	3.5064	2.5288	1.8020	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.977	C1	C2	H6	109.746
C1	C2	H7	109.746	C2	C1	S3	126.389
C2	C1	H4	114.525	S3	C1	H4	119.086
H5	C2	H6	109.669	H5	C2	H7	109.669
H6	C2	H7	105.849

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3LYP/cc-pVDZ

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	-0.097
2	C	0.019
3	S	-0.111
4	H	0.048
5	H	0.042
6	H	0.050
7	H	0.050

	x	y	z	Total
	-1.598	1.825	0.000	2.426
CHELPG
AIM
ESP

	x	y	z
x	6.452	-2.022	0.000
y	-2.022	6.711	0.000
z	0.000	0.000	3.490

<r²>	74.557
(<r²>)^1/2	8.635

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)