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	hartrees
Energy at 0K	-476.788088
Energy at 298.15K	-476.791880
HF Energy	-476.788088
Nuclear repulsion energy	92.471589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3029	9.31
2	A'	3091	2961	24.65
3	A'	3027	2900	4.17
4	A'	1507	1444	3.55
5	A'	1416	1356	18.42
6	A'	1400	1341	64.49
7	A'	1169	1120	42.10
8	A'	1096	1050	8.87
9	A'	837	802	0.53
10	A'	397	381	1.98
11	A"	3074	2945	8.77
12	A"	1498	1435	10.24
13	A"	1056	1012	2.06
14	A"	772	740	14.53
15	A"	168	161	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.622	0.000
C2	-1.492	0.723	0.000
S3	0.878	-0.749	0.000
H4	0.519	1.587	0.000
H5	-1.967	-0.260	0.000
H6	-1.827	1.293	0.879
H7	-1.827	1.293	-0.879

	C1	C2	S3	H4	H5	H6	H7
C1		1.4954	1.6277	1.0957	2.1559	2.1353	2.1353
C2	1.4954		2.7899	2.1887	1.0918	1.0997	1.0997
S3	1.6277	2.7899		2.3629	2.8872	3.5010	3.5010
H4	1.0957	2.1887	2.3629		3.0972	2.5221	2.5221
H5	2.1559	1.0918	2.8872	3.0972		1.7898	1.7898
H6	2.1353	1.0997	3.5010	2.5221	1.7898		1.7578
H7	2.1353	1.0997	3.5010	2.5221	1.7898	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.933	C1	C2	H6	109.798
C1	C2	H7	109.798	C2	C1	S3	126.532
C2	C1	H4	114.396	S3	C1	H4	119.073
H5	C2	H6	109.514	H5	C2	H7	109.514
H6	C2	H7	106.114

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3LYPultrafine/6-31G*

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	-0.168
2	C	-0.469
3	S	-0.088
4	H	0.180
5	H	0.189
6	H	0.178
7	H	0.178

	x	y	z	Total
	-1.751	2.001	0.000	2.659
CHELPG
AIM
ESP

	x	y	z
x	6.226	-1.994	0.000
y	-1.994	6.555	0.000
z	0.000	0.000	3.439

<r²>	74.467
(<r²>)^1/2	8.629

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)