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	hartrees
Energy at 0K	-476.517745
Energy at 298.15K	-476.521484
HF Energy	-476.517745
Nuclear repulsion energy	92.023643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	3084	6.56
2	A'	2996	2996	27.44
3	A'	2943	2943	3.42
4	A'	1404	1404	9.67
5	A'	1315	1315	80.38
6	A'	1302	1302	14.81
7	A'	1141	1141	38.43
8	A'	1037	1037	8.10
9	A'	814	814	1.31
10	A'	384	384	2.02
11	A"	3002	3002	3.84
12	A"	1385	1385	9.47
13	A"	985	985	4.57
14	A"	733	733	13.25
15	A"	167	167	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.628	0.000
C2	-1.489	0.732	0.000
S3	0.876	-0.758	0.000
H4	0.537	1.598	0.000
H5	-1.972	-0.259	0.000
H6	-1.823	1.315	0.884
H7	-1.823	1.315	-0.884

	C1	C2	S3	H4	H5	H6	H7
C1		1.4928	1.6400	1.1084	2.1622	2.1391	2.1391
C2	1.4928		2.7955	2.2035	1.1022	1.1103	1.1103
S3	1.6400	2.7955		2.3803	2.8912	3.5162	3.5162
H4	1.1084	2.2035	2.3803		3.1213	2.5358	2.5358
H5	2.1622	1.1022	2.8912	3.1213		1.8116	1.8116
H6	2.1391	1.1103	3.5162	2.5358	1.8116		1.7679
H7	2.1391	1.1103	3.5162	2.5358	1.8116	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.980	C1	C2	H6	109.644
C1	C2	H7	109.644	C2	C1	S3	126.269
C2	C1	H4	115.000	S3	C1	H4	118.731
H5	C2	H6	109.926	H5	C2	H7	109.926
H6	C2	H7	105.518

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: PBEPBE/daug-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	1.085
2	C	0.509
3	S	-0.329
4	H	-0.769
5	H	-0.254
6	H	-0.121
7	H	-0.121

	x	y	z	Total
	-1.726	1.914	0.000	2.577
CHELPG
AIM
ESP

	x	y	z
x	8.902	-1.698	0.000
y	-1.698	8.494	0.000
z	0.000	0.000	5.697

<r²>	75.250
(<r²>)^1/2	8.675

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)