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	hartrees
Energy at 0K	-476.702980
Energy at 298.15K	-476.706738
HF Energy	-476.702980
Nuclear repulsion energy	91.675724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3208	23.82
2	A'	3174	3174	19.31
3	A'	3056	3056	7.04
4	A'	1518	1518	11.12
5	A'	1442	1442	36.59
6	A'	1419	1419	38.24
7	A'	1194	1194	42.65
8	A'	1120	1120	16.06
9	A'	842	842	0.06
10	A'	402	402	2.18
11	A"	3135	3135	18.04
12	A"	1508	1508	21.95
13	A"	1068	1068	2.78
14	A"	785	785	28.82
15	A"	132	132	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.640	0.000
C2	-1.497	0.738	0.000
S3	0.880	-0.764	0.000
H4	0.529	1.595	0.000
H5	-1.967	-0.247	0.000
H6	-1.833	1.301	0.881
H7	-1.833	1.301	-0.881

	C1	C2	S3	H4	H5	H6	H7
C1		1.5005	1.6567	1.0921	2.1579	2.1381	2.1381
C2	1.5005		2.8121	2.2000	1.0912	1.0980	1.0980
S3	1.6567	2.8121		2.3851	2.8941	3.5212	3.5212
H4	1.0921	2.2000	2.3851		3.1023	2.5373	2.5373
H5	2.1579	1.0912	2.8941	3.1023		1.7862	1.7862
H6	2.1381	1.0980	3.5212	2.5373	1.7862		1.7619
H7	2.1381	1.0980	3.5212	2.5373	1.7862	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.764	C1	C2	H6	109.766
C1	C2	H7	109.766	C2	C1	S3	125.848
C2	C1	H4	115.205	S3	C1	H4	118.947
H5	C2	H6	109.353	H5	C2	H7	109.353
H6	C2	H7	106.705

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: wB97X-D/SDD

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	-0.414
2	C	-0.589
3	S	0.064
4	H	0.246
5	H	0.240
6	H	0.227
7	H	0.227

	x	y	z	Total
	-1.939	2.206	0.000	2.937
CHELPG
AIM
ESP

	x	y	z
x	5.502	-2.211	0.000
y	-2.211	6.429	0.000
z	0.000	0.000	3.037

<r²>	75.445
(<r²>)^1/2	8.686

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: wB97X-D/SDD

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)