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	hartrees
Energy at 0K	-475.583776
Energy at 298.15K	-475.587711
HF Energy	-475.583776
Nuclear repulsion energy	93.036648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3004	14.09
2	A'	3265	2978	12.33
3	A'	3156	2878	10.15
4	A'	1580	1441	9.97
5	A'	1504	1371	37.17
6	A'	1483	1353	45.85
7	A'	1240	1131	52.30
8	A'	1161	1058	16.16
9	A'	889	811	0.69
10	A'	419	382	3.53
11	A"	3213	2930	13.38
12	A"	1569	1431	8.54
13	A"	1140	1040	6.49
14	A"	835	762	11.54
15	A"	184	168	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	-1.493	0.708	0.000
S3	0.877	-0.737	0.000
H4	0.516	1.574	0.000
H5	-1.953	-0.275	0.000
H6	-1.819	1.271	0.878
H7	-1.819	1.271	-0.878

	C1	C2	S3	H4	H5	H6	H7
C1		1.4958	1.6133	1.0872	2.1473	2.1234	2.1234
C2	1.4958		2.7759	2.1876	1.0853	1.0928	1.0928
S3	1.6133	2.7759		2.3390	2.8680	3.4747	3.4747
H4	1.0872	2.1876	2.3390		3.0847	2.5133	2.5133
H5	2.1473	1.0853	2.8680	3.0847		1.7827	1.7827
H6	2.1234	1.0928	3.4747	2.5133	1.7827		1.7561
H7	2.1234	1.0928	3.4747	2.5133	1.7827	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.607	C1	C2	H6	109.237
C1	C2	H7	109.237	C2	C1	S3	126.427
C2	C1	H4	114.843	S3	C1	H4	118.730
H5	C2	H6	109.858	H5	C2	H7	109.858
H6	C2	H7	106.926

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HF/daug-cc-pVDZ

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	0.390
2	C	0.448
3	S	-0.141
4	H	-0.514
5	H	-0.122
6	H	-0.030
7	H	-0.030

	x	y	z	Total
	-1.914	2.233	0.000	2.941
CHELPG
AIM
ESP

	x	y	z
x	7.799	-1.626	0.000
y	-1.626	7.793	0.000
z	0.000	0.000	5.394

<r²>	74.223
(<r²>)^1/2	8.615

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HF/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)