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	hartrees
Energy at 0K	-476.486237
Energy at 298.15K	-476.489978
HF Energy	-476.486237
Nuclear repulsion energy	92.107030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3050	7.56
2	A'	3007	2957	28.16
3	A'	2961	2912	2.50
4	A'	1458	1434	4.03
5	A'	1360	1338	44.33
6	A'	1352	1329	50.35
7	A'	1149	1130	40.77
8	A'	1061	1044	9.20
9	A'	820	806	1.01
10	A'	387	381	1.84
11	A"	3014	2964	5.29
12	A"	1446	1423	11.62
13	A"	1012	996	1.65
14	A"	745	733	16.74
15	A"	167	164	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.625	0.000
C2	-1.492	0.729	0.000
S3	0.878	-0.755	0.000
H4	0.526	1.598	0.000
H5	-1.973	-0.260	0.000
H6	-1.828	1.307	0.883
H7	-1.828	1.307	-0.883

	C1	C2	S3	H4	H5	H6	H7
C1		1.4952	1.6360	1.1055	2.1629	2.1418	2.1418
C2	1.4952		2.7960	2.1969	1.0998	1.1079	1.1079
S3	1.6360	2.7960		2.3787	2.8944	3.5151	3.5151
H4	1.1055	2.1969	2.3787		3.1142	2.5316	2.5316
H5	2.1629	1.0998	2.8944	3.1142		1.8042	1.8042
H6	2.1418	1.1079	3.5151	2.5316	1.8042		1.7665
H7	2.1418	1.1079	3.5151	2.5316	1.8042	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.014	C1	C2	H6	109.837
C1	C2	H7	109.837	C2	C1	S3	126.437
C2	C1	H4	114.459	S3	C1	H4	119.104
H5	C2	H6	109.612	H5	C2	H7	109.612
H6	C2	H7	105.734

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: PBEPBEultrafine/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	-0.196
2	C	-0.509
3	S	-0.072
4	H	0.189
5	H	0.201
6	H	0.193
7	H	0.193

	x	y	z	Total
	-1.782	1.985	0.000	2.668
CHELPG
AIM
ESP

	x	y	z
x	6.469	-2.042	0.000
y	-2.042	6.672	0.000
z	0.000	0.000	3.484

<r²>	74.785
(<r²>)^1/2	8.648

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)