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	hartrees
Energy at 0K	-476.616318
Energy at 298.15K	-476.620120
HF Energy	-476.616318
Nuclear repulsion energy	93.232012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3157	5.43
2	A'	3085	3085	19.92
3	A'	3026	3026	2.51
4	A'	1474	1474	8.37
5	A'	1380	1380	75.62
6	A'	1376	1376	15.52
7	A'	1180	1180	41.71
8	A'	1085	1085	8.35
9	A'	844	844	1.19
10	A'	394	394	2.20
11	A"	3079	3079	3.51
12	A"	1459	1459	9.80
13	A"	1043	1043	4.49
14	A"	768	768	13.73
15	A"	173	173	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.619	0.000
C2	-1.479	0.711	0.000
S3	0.870	-0.740	0.000
H4	0.521	1.579	0.000
H5	-1.945	-0.272	0.000
H6	-1.814	1.279	0.875
H7	-1.814	1.279	-0.875

	C1	C2	S3	H4	H5	H6	H7
C1		1.4821	1.6138	1.0921	2.1393	2.1191	2.1191
C2	1.4821		2.7617	2.1802	1.0877	1.0952	1.0952
S3	1.6138	2.7617		2.3450	2.8542	3.4710	3.4710
H4	1.0921	2.1802	2.3450		3.0831	2.5111	2.5111
H5	2.1393	1.0877	2.8542	3.0831		1.7854	1.7854
H6	2.1191	1.0952	3.4710	2.5111	1.7854		1.7491
H7	2.1191	1.0952	3.4710	2.5111	1.7854	1.7491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.788	C1	C2	H6	109.705
C1	C2	H7	109.705	C2	C1	S3	126.210
C2	C1	H4	114.921	S3	C1	H4	118.869
H5	C2	H6	109.748	H5	C2	H7	109.748
H6	C2	H7	105.979

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

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	-0.321
2	C	0.027
3	S	-0.779
4	H	0.128
5	H	0.386
6	H	0.279
7	H	0.279

	x	y	z	Total
	-1.722	1.920	0.000	2.579
CHELPG
AIM
ESP

	x	y	z
x	8.309	-1.602	0.000
y	-1.602	7.995	0.000
z	0.000	0.000	5.457

<r²>	73.597
(<r²>)^1/2	8.579

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)