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	hartrees
Energy at 0K	-476.766594
Energy at 298.15K	-476.770395
HF Energy	-476.766594
Nuclear repulsion energy	92.876736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3032	7.07
2	A'	3126	2964	21.76
3	A'	3058	2899	2.95
4	A'	1512	1434	5.00
5	A'	1421	1347	53.12
6	A'	1408	1335	39.37
7	A'	1193	1131	41.02
8	A'	1103	1046	9.42
9	A'	852	808	0.69
10	A'	400	379	1.94
11	A"	3116	2955	5.75
12	A"	1499	1422	12.33
13	A"	1059	1004	2.25
14	A"	777	737	16.85
15	A"	165	157	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.620	0.000
C2	-1.486	0.716	0.000
S3	0.875	-0.744	0.000
H4	0.519	1.583	0.000
H5	-1.956	-0.268	0.000
H6	-1.821	1.284	0.877
H7	-1.821	1.284	-0.877

	C1	C2	S3	H4	H5	H6	H7
C1		1.4888	1.6196	1.0943	2.1480	2.1276	2.1276
C2	1.4888		2.7750	2.1838	1.0903	1.0976	1.0976
S3	1.6196	2.7750		2.3538	2.8705	3.4850	3.4850
H4	1.0943	2.1838	2.3538		3.0903	2.5164	2.5164
H5	2.1480	1.0903	2.8705	3.0903		1.7875	1.7875
H6	2.1276	1.0976	3.4850	2.5164	1.7875		1.7550
H7	2.1276	1.0976	3.4850	2.5164	1.7875	1.7550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.861	C1	C2	H6	109.766
C1	C2	H7	109.766	C2	C1	S3	126.394
C2	C1	H4	114.576	S3	C1	H4	119.030
H5	C2	H6	109.568	H5	C2	H7	109.568
H6	C2	H7	106.150

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: mPW1PW91/6-31G*

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	-0.215
2	C	-0.547
3	S	-0.073
4	H	0.209
5	H	0.215
6	H	0.205
7	H	0.205

	x	y	z	Total
	-1.785	2.023	0.000	2.698
CHELPG
AIM
ESP

	x	y	z
x	6.186	-1.985	0.000
y	-1.985	6.524	0.000
z	0.000	0.000	3.429

<r²>	73.817
(<r²>)^1/2	8.592

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)