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	hartrees
Energy at 0K	-474.310089
Energy at 298.15K	-474.313899
HF Energy	-474.310089
Nuclear repulsion energy	91.906192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3008	5.42
2	A'	3112	2983	3.83
3	A'	3043	2917	0.13
4	A'	1540	1476	7.86
5	A'	1450	1390	20.86
6	A'	1413	1354	55.25
7	A'	1164	1116	41.34
8	A'	1115	1069	19.67
9	A'	838	803	0.34
10	A'	397	380	2.02
11	A"	3104	2975	1.83
12	A"	1523	1460	16.67
13	A"	1078	1034	1.64
14	A"	780	748	31.03
15	A"	163	157	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.643	0.000
C2	-1.494	0.728	0.000
S3	0.878	-0.759	0.000
H4	0.526	1.598	0.000
H5	-1.946	-0.265	0.000
H6	-1.832	1.290	0.882
H7	-1.832	1.290	-0.882

	C1	C2	S3	H4	H5	H6	H7
C1		1.4964	1.6540	1.0900	2.1472	2.1334	2.1334
C2	1.4964		2.7994	2.1991	1.0908	1.0985	1.0985
S3	1.6540	2.7994		2.3828	2.8666	3.5095	3.5095
H4	1.0900	2.1991	2.3828		3.0948	2.5359	2.5359
H5	2.1472	1.0908	2.8666	3.0948		1.7906	1.7906
H6	2.1334	1.0985	3.5095	2.5359	1.7906		1.7631
H7	2.1334	1.0985	3.5095	2.5359	1.7906	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.208	C1	C2	H6	109.647
C1	C2	H7	109.647	C2	C1	S3	125.320
C2	C1	H4	115.578	S3	C1	H4	119.102
H5	C2	H6	109.747	H5	C2	H7	109.747
H6	C2	H7	106.741

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: M06-2X/3-21G

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	-0.533
2	C	-0.610
3	S	0.176
4	H	0.255
5	H	0.240
6	H	0.236
7	H	0.236

	x	y	z	Total
	-1.804	2.099	0.000	2.767
CHELPG
AIM
ESP

	x	y	z
x	5.563	-2.138	0.000
y	-2.138	6.199	0.000
z	0.000	0.000	2.935

<r²>	75.193
(<r²>)^1/2	8.671

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)