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	hartrees
Energy at 0K	-476.777103
Energy at 298.15K	-476.780842
HF Energy	-476.777103
Nuclear repulsion energy	91.916418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3042	13.14
2	A'	2980	2968	32.35
3	A'	2929	2918	4.33
4	A'	1442	1436	3.65
5	A'	1349	1344	6.80
6	A'	1339	1334	78.03
7	A'	1116	1112	56.43
8	A'	1054	1050	8.83
9	A'	801	797	0.64
10	A'	386	385	1.23
11	A"	2966	2955	9.74
12	A"	1433	1427	11.59
13	A"	1010	1006	4.04
14	A"	746	743	18.73
15	A"	161	161	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.626	0.000
C2	-1.497	0.734	0.000
S3	0.881	-0.758	0.000
H4	0.530	1.590	0.000
H5	-1.982	-0.249	0.000
H6	-1.830	1.311	0.881
H7	-1.830	1.311	-0.881

	C1	C2	S3	H4	H5	H6	H7
C1		1.5012	1.6406	1.1003	2.1661	2.1433	2.1433
C2	1.5012		2.8076	2.2007	1.0958	1.1043	1.1043
S3	1.6406	2.8076		2.3743	2.9074	3.5220	3.5220
H4	1.1003	2.2007	2.3743		3.1129	2.5344	2.5344
H5	2.1661	1.0958	2.9074	3.1129		1.7978	1.7978
H6	2.1433	1.1043	3.5220	2.5344	1.7978		1.7622
H7	2.1433	1.1043	3.5220	2.5344	1.7978	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.093	C1	C2	H6	109.750
C1	C2	H7	109.750	C2	C1	S3	126.608
C2	C1	H4	114.665	S3	C1	H4	118.726
H5	C2	H6	109.599	H5	C2	H7	109.599
H6	C2	H7	105.857

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: BLYP/6-311G**

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	-0.263
2	C	-0.251
3	S	-0.033
4	H	0.146
5	H	0.140
6	H	0.130
7	H	0.130

	x	y	z	Total
	-1.738	1.906	0.000	2.579
CHELPG
AIM
ESP

	x	y	z
x	7.111	-2.295	0.000
y	-2.295	7.214	0.000
z	0.000	0.000	3.665

<r²>	75.709
(<r²>)^1/2	8.701

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)