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	hartrees
Energy at 0K	-476.832132
Energy at 298.15K	-476.835951
HF Energy	-476.832132
Nuclear repulsion energy	93.369619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3030	6.85
2	A'	3089	2959	21.96
3	A'	3033	2906	2.74
4	A'	1481	1418	7.18
5	A'	1387	1328	66.74
6	A'	1383	1325	21.33
7	A'	1183	1133	41.80
8	A'	1089	1043	7.40
9	A'	846	811	1.35
10	A'	395	378	2.25
11	A"	3087	2957	5.02
12	A"	1467	1405	9.71
13	A"	1047	1003	3.54
14	A"	771	738	13.50
15	A"	174	166	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.616	0.000
C2	-1.481	0.705	0.000
S3	0.872	-0.736	0.000
H4	0.516	1.578	0.000
H5	-1.942	-0.279	0.000
H6	-1.818	1.270	0.874
H7	-1.818	1.270	-0.874

	C1	C2	S3	H4	H5	H6	H7
C1		1.4836	1.6087	1.0911	2.1387	2.1202	2.1202
C2	1.4836		2.7586	2.1794	1.0866	1.0941	1.0941
S3	1.6087	2.7586		2.3406	2.8508	3.4670	3.4670
H4	1.0911	2.1794	2.3406		3.0807	2.5108	2.5108
H5	2.1387	1.0866	2.8508	3.0807		1.7832	1.7832
H6	2.1202	1.0941	3.4670	2.5108	1.7832		1.7480
H7	2.1202	1.0941	3.4670	2.5108	1.7832	1.7480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.706	C1	C2	H6	109.755
C1	C2	H7	109.755	C2	C1	S3	126.231
C2	C1	H4	114.802	S3	C1	H4	118.967
H5	C2	H6	109.712	H5	C2	H7	109.712
H6	C2	H7	106.042

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: mPW1PW91/cc-pV(T+d)Z

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	-0.099
2	C	-0.199
3	S	-0.140
4	H	0.131
5	H	0.106
6	H	0.100
7	H	0.100

	x	y	z	Total
	-1.673	1.865	0.000	2.505
CHELPG
AIM
ESP

	x	y	z
x	7.196	-1.906	0.000
y	-1.906	7.212	0.000
z	0.000	0.000	4.295

<r²>	73.281
(<r²>)^1/2	8.560

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: mPW1PW91/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)