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	hartrees
Energy at 0K	-476.573075
Energy at 298.15K	-476.576880
HF Energy	-476.437494
Nuclear repulsion energy	92.672270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3168	11.84
2	A'	3106	3106	27.32
3	A'	3045	3045	5.77
4	A'	1514	1514	4.64
5	A'	1421	1421	22.81
6	A'	1407	1407	57.45
7	A'	1177	1177	39.67
8	A'	1102	1102	7.85
9	A'	838	838	0.45
10	A'	402	402	0.96
11	A"	3099	3099	10.91
12	A"	1503	1503	13.10
13	A"	1062	1062	4.86
14	A"	776	776	20.25
15	A"	163	163	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.622	0.000
C2	-1.492	0.718	0.000
S3	0.878	-0.745	0.000
H4	0.523	1.581	0.000
H5	-1.959	-0.265	0.000
H6	-1.828	1.281	0.877
H7	-1.828	1.281	-0.877

	C1	C2	S3	H4	H5	H6	H7
C1		1.4948	1.6241	1.0921	2.1503	2.1316	2.1316
C2	1.4948		2.7845	2.1913	1.0883	1.0950	1.0950
S3	1.6241	2.7845		2.3526	2.8769	3.4918	3.4918
H4	1.0921	2.1913	2.3526		3.0927	2.5261	2.5261
H5	2.1503	1.0883	2.8769	3.0927		1.7825	1.7825
H6	2.1316	1.0950	3.4918	2.5261	1.7825		1.7536
H7	2.1316	1.0950	3.4918	2.5261	1.7825	1.7536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.734	C1	C2	H6	109.825
C1	C2	H7	109.825	C2	C1	S3	126.398
C2	C1	H4	114.894	S3	C1	H4	118.708
H5	C2	H6	109.457	H5	C2	H7	109.457
H6	C2	H7	106.398

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B2PLYP/6-311G*

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	-0.320
2	C	-0.631
3	S	-0.010
4	H	0.236
5	H	0.250
6	H	0.238
7	H	0.238

	x	y	z	Total
	-1.666	1.857	0.000	2.495
CHELPG
AIM
ESP

	x	y	z
x	6.558	-2.135	0.000
y	-2.135	6.837	0.000
z	0.000	0.000	3.492

<r²>	74.706
(<r²>)^1/2	8.643

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)