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	hartrees
Energy at 0K	-476.612662
Energy at 298.15K	-476.616476
HF Energy	-476.612662
Nuclear repulsion energy	93.355778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3161	6.48
2	A'	3085	3085	21.46
3	A'	3029	3029	2.76
4	A'	1475	1475	8.08
5	A'	1382	1382	77.86
6	A'	1378	1378	12.48
7	A'	1182	1182	39.94
8	A'	1086	1086	7.46
9	A'	845	845	1.39
10	A'	396	396	2.24
11	A"	3083	3083	4.26
12	A"	1461	1461	10.11
13	A"	1044	1044	4.07
14	A"	770	770	12.92
15	A"	176	176	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	-1.480	0.706	0.000
S3	0.871	-0.736	0.000
H4	0.517	1.579	0.000
H5	-1.942	-0.279	0.000
H6	-1.817	1.272	0.875
H7	-1.817	1.272	-0.875

	C1	C2	S3	H4	H5	H6	H7
C1		1.4827	1.6090	1.0926	2.1390	2.1205	2.1205
C2	1.4827		2.7581	2.1795	1.0879	1.0953	1.0953
S3	1.6090	2.7581		2.3424	2.8505	3.4678	3.4678
H4	1.0926	2.1795	2.3424		3.0824	2.5111	2.5111
H5	2.1390	1.0879	2.8505	3.0824		1.7854	1.7854
H6	2.1205	1.0953	3.4678	2.5111	1.7854		1.7493
H7	2.1205	1.0953	3.4678	2.5111	1.7854	1.7493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.711	C1	C2	H6	109.769
C1	C2	H7	109.769	C2	C1	S3	126.228
C2	C1	H4	114.778	S3	C1	H4	118.994
H5	C2	H6	109.724	H5	C2	H7	109.724
H6	C2	H7	105.982

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HSEh1PBE/Def2TZVPP

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	-0.033
2	C	-0.160
3	S	-0.184
4	H	0.107
5	H	0.087
6	H	0.091
7	H	0.091

	x	y	z	Total
	-1.675	1.851	0.000	2.496
CHELPG
AIM
ESP

	x	y	z
x	7.362	-1.876	0.000
y	-1.876	7.392	0.000
z	0.000	0.000	4.594

<r²>	73.353
(<r²>)^1/2	8.565

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)