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	hartrees
Energy at 0K	-476.853606
Energy at 298.15K	-476.857422
HF Energy	-476.853606
Nuclear repulsion energy	92.910088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3025	9.09
2	A'	3064	2962	23.62
3	A'	3006	2906	3.97
4	A'	1480	1430	5.62
5	A'	1390	1344	7.19
6	A'	1379	1333	71.52
7	A'	1161	1123	46.33
8	A'	1086	1050	6.92
9	A'	833	806	1.13
10	A'	396	382	2.18
11	A"	3047	2946	7.23
12	A"	1470	1421	8.79
13	A"	1048	1013	3.54
14	A"	770	744	12.85
15	A"	175	170	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.619	0.000
C2	-1.486	0.717	0.000
S3	0.875	-0.744	0.000
H4	0.519	1.579	0.000
H5	-1.956	-0.264	0.000
H6	-1.820	1.284	0.875
H7	-1.820	1.284	-0.875

	C1	C2	S3	H4	H5	H6	H7
C1		1.4893	1.6197	1.0907	2.1462	2.1261	2.1261
C2	1.4893		2.7760	2.1823	1.0871	1.0949	1.0949
S3	1.6197	2.7760		2.3499	2.8712	3.4843	3.4843
H4	1.0907	2.1823	2.3499		3.0853	2.5143	2.5143
H5	2.1462	1.0871	2.8712	3.0853		1.7831	1.7831
H6	2.1261	1.0949	3.4843	2.5143	1.7831		1.7491
H7	2.1261	1.0949	3.4843	2.5143	1.7831	1.7491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.876	C1	C2	H6	109.775
C1	C2	H7	109.775	C2	C1	S3	126.426
C2	C1	H4	114.646	S3	C1	H4	118.928
H5	C2	H6	109.611	H5	C2	H7	109.611
H6	C2	H7	106.022

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.107
2	C	-0.235
3	S	-0.132
4	H	0.143
5	H	0.114
6	H	0.108
7	H	0.108

	x	y	z	Total
	-1.647	1.863	0.000	2.487
CHELPG
AIM
ESP

	x	y	z
x	7.280	-1.947	0.000
y	-1.947	7.314	0.000
z	0.000	0.000	4.318

<r²>	74.107
(<r²>)^1/2	8.609

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)