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	hartrees
Energy at 0K	-476.706411
Energy at 298.15K	-476.710205
HF Energy	-476.706411
Nuclear repulsion energy	92.971509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3027	5.54
2	A'	3130	2975	16.09
3	A'	3058	2906	2.21
4	A'	1498	1424	6.01
5	A'	1412	1342	64.84
6	A'	1392	1323	25.38
7	A'	1191	1132	35.51
8	A'	1096	1042	6.99
9	A'	855	813	0.90
10	A'	398	378	2.03
11	A"	3124	2969	5.18
12	A"	1481	1408	11.05
13	A"	1051	999	3.02
14	A"	759	721	15.87
15	A"	163	155	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.621	0.000
C2	-1.491	0.703	0.000
S3	0.877	-0.736	0.000
H4	0.514	1.587	0.000
H5	-1.944	-0.288	0.000
H6	-1.830	1.264	0.879
H7	-1.830	1.264	-0.879

	C1	C2	S3	H4	H5	H6	H7
C1		1.4936	1.6153	1.0942	2.1465	2.1292	2.1292
C2	1.4936		2.7712	2.1914	1.0899	1.0963	1.0963
S3	1.6153	2.7712		2.3505	2.8569	3.4784	3.4784
H4	1.0942	2.1914	2.3505		3.0919	2.5234	2.5234
H5	2.1465	1.0899	2.8569	3.0919		1.7880	1.7880
H6	2.1292	1.0963	3.4784	2.5234	1.7880		1.7573
H7	2.1292	1.0963	3.4784	2.5234	1.7880	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.416	C1	C2	H6	109.643
C1	C2	H7	109.643	C2	C1	S3	126.045
C2	C1	H4	114.866	S3	C1	H4	119.089
H5	C2	H6	109.738	H5	C2	H7	109.738
H6	C2	H7	106.540

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: M06-2X/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	-0.175
2	C	-0.394
3	S	-0.069
4	H	0.161
5	H	0.164
6	H	0.157
7	H	0.157

	x	y	z	Total
	-1.694	1.915	0.000	2.557
CHELPG
AIM
ESP

	x	y	z
x	6.233	-1.956	0.000
y	-1.956	6.590	0.000
z	0.000	0.000	3.493

<r²>	73.757
(<r²>)^1/2	8.588

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)