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	hartrees
Energy at 0K	-476.582644
Energy at 298.15K	-476.586448
HF Energy	-476.582644
Nuclear repulsion energy	92.724856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3053	5.76
2	A'	3100	2983	20.80
3	A'	3031	2917	2.94
4	A'	1455	1400	12.96
5	A'	1369	1317	84.36
6	A'	1353	1302	7.20
7	A'	1182	1137	36.25
8	A'	1075	1034	9.03
9	A'	844	812	1.13
10	A'	396	381	2.26
11	A"	3096	2979	4.02
12	A"	1434	1380	9.71
13	A"	1027	988	4.82
14	A"	759	730	13.28
15	A"	172	165	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.623	0.000
C2	-1.483	0.719	0.000
S3	0.872	-0.747	0.000
H4	0.530	1.587	0.000
H5	-1.953	-0.270	0.000
H6	-1.817	1.293	0.881
H7	-1.817	1.293	-0.881

	C1	C2	S3	H4	H5	H6	H7
C1		1.4865	1.6248	1.1003	2.1473	2.1267	2.1267
C2	1.4865		2.7749	2.1930	1.0950	1.1023	1.1023
S3	1.6248	2.7749		2.3597	2.8649	3.4880	3.4880
H4	1.1003	2.1930	2.3597		3.1009	2.5240	2.5240
H5	2.1473	1.0950	2.8649	3.1009		1.7989	1.7989
H6	2.1267	1.1023	3.4880	2.5240	1.7989		1.7612
H7	2.1267	1.1023	3.4880	2.5240	1.7989	1.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.671	C1	C2	H6	109.579
C1	C2	H7	109.579	C2	C1	S3	126.168
C2	C1	H4	115.120	S3	C1	H4	118.712
H5	C2	H6	109.902	H5	C2	H7	109.902
H6	C2	H7	106.050

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HSEh1PBE/aug-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	0.278
2	C	0.401
3	S	-0.076
4	H	-0.392
5	H	-0.128
6	H	-0.042
7	H	-0.042

	x	y	z	Total
	-1.757	1.975	0.000	2.643
CHELPG
AIM
ESP

	x	y	z
x	8.247	-1.683	0.000
y	-1.683	8.031	0.000
z	0.000	0.000	5.341

<r²>	74.231
(<r²>)^1/2	8.616

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)