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	hartrees
Energy at 0K	-476.551432
Energy at 298.15K	-476.555185
HF Energy	-476.551432
Nuclear repulsion energy	92.640046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3049	7.65
2	A'	2981	2959	28.95
3	A'	2943	2921	2.59
4	A'	1425	1415	6.09
5	A'	1329	1319	26.85
6	A'	1326	1316	63.81
7	A'	1140	1131	42.90
8	A'	1048	1040	6.80
9	A'	815	809	1.69
10	A'	383	380	2.07
11	A"	2990	2968	4.55
12	A"	1412	1401	9.38
13	A"	1000	993	3.01
14	A"	739	734	13.30
15	A"	171	170	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.622	0.000
C2	-1.487	0.717	0.000
S3	0.875	-0.746	0.000
H4	0.523	1.591	0.000
H5	-1.959	-0.272	0.000
H6	-1.825	1.292	0.879
H7	-1.825	1.292	-0.879

	C1	C2	S3	H4	H5	H6	H7
C1		1.4897	1.6241	1.1011	2.1529	2.1339	2.1339
C2	1.4897		2.7784	2.1912	1.0955	1.1036	1.1036
S3	1.6241	2.7784		2.3635	2.8736	3.4957	3.4957
H4	1.1011	2.1912	2.3635		3.1027	2.5251	2.5251
H5	2.1529	1.0955	2.8736	3.1027		1.7984	1.7984
H6	2.1339	1.1036	3.4957	2.5251	1.7984		1.7579
H7	2.1339	1.1036	3.4957	2.5251	1.7984	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.875	C1	C2	H6	109.855
C1	C2	H7	109.855	C2	C1	S3	126.274
C2	C1	H4	114.686	S3	C1	H4	119.041
H5	C2	H6	109.737	H5	C2	H7	109.737
H6	C2	H7	105.591

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: PBEPBE/cc-pV(T+d)Z

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	-0.101
2	C	-0.231
3	S	-0.126
4	H	0.123
5	H	0.112
6	H	0.111
7	H	0.111

	x	y	z	Total
	-1.640	1.808	0.000	2.441
CHELPG
AIM
ESP

	x	y	z
x	7.591	-1.989	0.000
y	-1.989	7.478	0.000
z	0.000	0.000	4.397

<r²>	74.289
(<r²>)^1/2	8.619

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: PBEPBE/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)