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	hartrees
Energy at 0K	-474.398888
Energy at 298.15K	-474.402684
HF Energy	-474.398888
Nuclear repulsion energy	91.513366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3050	10.13
2	A'	3127	3017	10.50
3	A'	3023	2917	1.12
4	A'	1537	1483	7.38
5	A'	1447	1396	15.54
6	A'	1401	1352	53.12
7	A'	1138	1098	27.62
8	A'	1105	1066	38.12
9	A'	814	786	0.25
10	A'	398	384	2.06
11	A"	3061	2954	5.46
12	A"	1532	1478	14.83
13	A"	1073	1035	1.32
14	A"	786	759	27.72
15	A"	160	155	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.649	0.000
C2	-1.492	0.744	0.000
S3	0.877	-0.771	0.000
H4	0.532	1.600	0.000
H5	-1.955	-0.244	0.000
H6	-1.828	1.311	0.881
H7	-1.828	1.311	-0.881

	C1	C2	S3	H4	H5	H6	H7
C1		1.4946	1.6683	1.0905	2.1488	2.1348	2.1348
C2	1.4946		2.8114	2.1974	1.0911	1.1002	1.1002
S3	1.6683	2.8114		2.3961	2.8801	3.5253	3.5253
H4	1.0905	2.1974	2.3961		3.0961	2.5360	2.5360
H5	2.1488	1.0911	2.8801	3.0961		1.7914	1.7914
H6	2.1348	1.1002	3.5253	2.5360	1.7914		1.7613
H7	2.1348	1.1002	3.5253	2.5360	1.7914	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.455	C1	C2	H6	109.784
C1	C2	H7	109.784	C2	C1	S3	125.368
C2	C1	H4	115.544	S3	C1	H4	119.088
H5	C2	H6	109.671	H5	C2	H7	109.671
H6	C2	H7	106.344

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3LYP/3-21G

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	-0.486
2	C	-0.595
3	S	0.151
4	H	0.240
5	H	0.233
6	H	0.228
7	H	0.228

	x	y	z	Total
	-1.847	2.156	0.000	2.839
CHELPG
AIM
ESP	-1.809	2.220	0.000	2.864

	x	y	z
x	5.655	-2.171	0.000
y	-2.171	6.280	0.000
z	0.000	0.000	2.964

<r²>	75.652
(<r²>)^1/2	8.698

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)