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	hartrees
Energy at 0K	-476.799201
Energy at 298.15K	-476.803009
HF Energy	-476.799201
Nuclear repulsion energy	92.754587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3036	7.45
2	A'	3074	2966	20.42
3	A'	3014	2908	3.46
4	A'	1477	1426	3.94
5	A'	1384	1336	6.92
6	A'	1374	1326	75.84
7	A'	1166	1125	42.08
8	A'	1082	1044	6.94
9	A'	833	804	0.90
10	A'	393	380	2.28
11	A"	3063	2956	6.38
12	A"	1470	1418	7.65
13	A"	1047	1010	2.21
14	A"	770	743	10.81
15	A"	179	172	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.619	0.000
C2	-1.491	0.715	0.000
S3	0.878	-0.743	0.000
H4	0.516	1.584	0.000
H5	-1.961	-0.269	0.000
H6	-1.826	1.284	0.877
H7	-1.826	1.284	-0.877

	C1	C2	S3	H4	H5	H6	H7
C1		1.4937	1.6198	1.0945	2.1526	2.1326	2.1326
C2	1.4937		2.7808	2.1864	1.0907	1.0984	1.0984
S3	1.6198	2.7808		2.3549	2.8778	3.4914	3.4914
H4	1.0945	2.1864	2.3549		3.0932	2.5187	2.5187
H5	2.1526	1.0907	2.8778	3.0932		1.7893	1.7893
H6	2.1326	1.0984	3.4914	2.5187	1.7893		1.7543
H7	2.1326	1.0984	3.4914	2.5187	1.7893	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.855	C1	C2	H6	109.777
C1	C2	H7	109.777	C2	C1	S3	126.496
C2	C1	H4	114.415	S3	C1	H4	119.088
H5	C2	H6	109.637	H5	C2	H7	109.637
H6	C2	H7	105.988

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	0.057
2	C	-0.410
3	S	-0.230
4	H	0.136
5	H	0.154
6	H	0.147
7	H	0.147

	x	y	z	Total
	-1.725	1.954	0.000	2.606
CHELPG
AIM
ESP

	x	y	z
x	6.730	-1.818	0.000
y	-1.818	6.748	0.000
z	0.000	0.000	4.005

<r²>	74.060
(<r²>)^1/2	8.606

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)