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	hartrees
Energy at 0K	-473.167188
Energy at 298.15K	-473.171092
HF Energy	-473.167188
Nuclear repulsion energy	92.271550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3329	3015	11.19
2	A'	3303	2992	1.40
3	A'	3180	2880	2.79
4	A'	1643	1488	7.22
5	A'	1569	1421	12.64
6	A'	1509	1366	51.78
7	A'	1213	1098	6.61
8	A'	1179	1068	77.39
9	A'	861	780	2.21
10	A'	423	383	3.17
11	A"	3222	2918	7.08
12	A"	1641	1486	16.37
13	A"	1174	1063	2.80
14	A"	863	781	26.14
15	A"	163	148	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.638	0.000
C2	-1.491	0.732	0.000
S3	0.876	-0.758	0.000
H4	0.520	1.580	0.000
H5	-1.948	-0.246	0.000
H6	-1.822	1.288	0.873
H7	-1.822	1.288	-0.873

	C1	C2	S3	H4	H5	H6	H7
C1		1.4936	1.6482	1.0756	2.1396	2.1224	2.1224
C2	1.4936		2.7966	2.1820	1.0795	1.0874	1.0874
S3	1.6482	2.7966		2.3648	2.8706	3.4970	3.4970
H4	1.0756	2.1820	2.3648		3.0701	2.5161	2.5161
H5	2.1396	1.0795	2.8706	3.0701		1.7700	1.7700
H6	2.1224	1.0874	3.4970	2.5161	1.7700		1.7470
H7	2.1224	1.0874	3.4970	2.5161	1.7700	1.7470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.499	C1	C2	H6	109.634
C1	C2	H7	109.634	C2	C1	S3	125.701
C2	C1	H4	115.303	S3	C1	H4	118.996
H5	C2	H6	109.537	H5	C2	H7	109.537
H6	C2	H7	106.889

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HF/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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	x	y	z	Total
	-2.031	2.483	0.000	3.208
CHELPG	-1.965	2.540	0.000	3.211
AIM
ESP	-1.992	2.553	0.000	3.238

Number	Element	Mulliken
1	C	-0.521
2	C	-0.642
3	S	0.145
4	H	0.275
5	H	0.254
6	H	0.244
7	H	0.244

	x	y	z
x	5.406	-2.288	0.000
y	-2.288	6.404	0.000
z	0.000	0.000	2.870

<r²>	75.216
(<r²>)^1/2	8.673

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)