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	hartrees
Energy at 0K	-476.529920
Energy at 298.15K	-476.533666
HF Energy	-476.529920
Nuclear repulsion energy	92.293707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3046	11.48
2	A'	2992	2961	34.84
3	A'	2947	2916	3.56
4	A'	1449	1434	4.72
5	A'	1347	1333	63.06
6	A'	1344	1330	40.61
7	A'	1146	1134	48.27
8	A'	1057	1046	10.32
9	A'	817	808	0.88
10	A'	389	385	1.23
11	A"	2995	2964	7.51
12	A"	1433	1418	14.53
13	A"	1006	996	3.64
14	A"	744	736	21.21
15	A"	165	163	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.623	0.000
C2	-1.487	0.731	0.000
S3	0.876	-0.755	0.000
H4	0.533	1.589	0.000
H5	-1.975	-0.252	0.000
H6	-1.823	1.309	0.880
H7	-1.823	1.309	-0.880

	C1	C2	S3	H4	H5	H6	H7
C1		1.4913	1.6326	1.1031	2.1602	2.1377	2.1377
C2	1.4913		2.7914	2.1950	1.0973	1.1054	1.1054
S3	1.6326	2.7914		2.3686	2.8947	3.5099	3.5099
H4	1.1031	2.1950	2.3686		3.1111	2.5306	2.5306
H5	2.1602	1.0973	2.8947	3.1111		1.7989	1.7989
H6	2.1377	1.1054	3.5099	2.5306	1.7989		1.7605
H7	2.1377	1.1054	3.5099	2.5306	1.7989	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.227	C1	C2	H6	109.923
C1	C2	H7	109.923	C2	C1	S3	126.589
C2	C1	H4	114.740	S3	C1	H4	118.671
H5	C2	H6	109.498	H5	C2	H7	109.498
H6	C2	H7	105.552

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.326
2	C	-0.639
3	S	-0.014
4	H	0.237
5	H	0.254
6	H	0.244
7	H	0.244

	x	y	z	Total
	-1.774	1.929	0.000	2.620
CHELPG
AIM
ESP

	x	y	z
x	7.006	-2.265	0.000
y	-2.265	7.111	0.000
z	0.000	0.000	3.589

<r²>	75.026
(<r²>)^1/2	8.662

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)