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	hartrees
Energy at 0K	-476.747180
Energy at 298.15K	-476.750926
HF Energy	-476.747180
Nuclear repulsion energy	92.484106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3099	10.10
2	A'	3009	3009	29.70
3	A'	2961	2961	5.34
4	A'	1447	1447	3.43
5	A'	1350	1350	3.91
6	A'	1344	1344	80.45
7	A'	1141	1141	44.67
8	A'	1060	1060	6.22
9	A'	815	815	1.25
10	A'	387	387	2.13
11	A"	3015	3015	7.76
12	A"	1438	1438	7.24
13	A"	1017	1017	1.99
14	A"	747	747	11.03
15	A"	163	163	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.622	0.000
C2	-1.493	0.716	0.000
S3	0.879	-0.745	0.000
H4	0.516	1.593	0.000
H5	-1.963	-0.273	0.000
H6	-1.830	1.288	0.880
H7	-1.830	1.288	-0.880

	C1	C2	S3	H4	H5	H6	H7
C1		1.4964	1.6257	1.0996	2.1575	2.1373	2.1373
C2	1.4964		2.7865	2.1927	1.0944	1.1023	1.1023
S3	1.6257	2.7865		2.3665	2.8815	3.5002	3.5002
H4	1.0996	2.1927	2.3665		3.1029	2.5245	2.5245
H5	2.1575	1.0944	2.8815	3.1029		1.7966	1.7966
H6	2.1373	1.1023	3.5002	2.5245	1.7966		1.7593
H7	2.1373	1.1023	3.5002	2.5245	1.7966	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.829	C1	C2	H6	109.733
C1	C2	H7	109.733	C2	C1	S3	126.331
C2	C1	H4	114.404	S3	C1	H4	119.266
H5	C2	H6	109.744	H5	C2	H7	109.744
H6	C2	H7	105.882

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B97D3/6-31G(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	0.052
2	C	-0.413
3	S	-0.234
4	H	0.137
5	H	0.156
6	H	0.151
7	H	0.151

	x	y	z	Total
	-1.745	1.935	0.000	2.605
CHELPG
AIM
ESP

	x	y	z
x	6.920	-1.855	0.000
y	-1.855	6.843	0.000
z	0.000	0.000	4.045

<r²>	74.235
(<r²>)^1/2	8.616

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)