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	hartrees
Energy at 0K	-476.593211
Energy at 298.15K	-476.597030
HF Energy	-476.593211
Nuclear repulsion energy	93.343205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3158	6.36
2	A'	3082	3082	21.73
3	A'	3027	3027	2.45
4	A'	1475	1475	8.01
5	A'	1381	1381	79.35
6	A'	1376	1376	11.89
7	A'	1183	1183	39.80
8	A'	1086	1086	7.54
9	A'	846	846	1.43
10	A'	395	395	2.29
11	A"	3082	3082	4.54
12	A"	1460	1460	10.05
13	A"	1043	1043	3.57
14	A"	769	769	13.55
15	A"	175	175	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	-1.481	0.705	0.000
S3	0.872	-0.736	0.000
H4	0.517	1.580	0.000
H5	-1.942	-0.281	0.000
H6	-1.818	1.271	0.875
H7	-1.818	1.271	-0.875

	C1	C2	S3	H4	H5	H6	H7
C1		1.4833	1.6090	1.0928	2.1393	2.1211	2.1211
C2	1.4833		2.7582	2.1808	1.0882	1.0956	1.0956
S3	1.6090	2.7582		2.3424	2.8498	3.4679	3.4679
H4	1.0928	2.1808	2.3424		3.0833	2.5124	2.5124
H5	2.1393	1.0882	2.8498	3.0833		1.7861	1.7861
H6	2.1211	1.0956	3.4679	2.5124	1.7861		1.7501
H7	2.1211	1.0956	3.4679	2.5124	1.7861	1.7501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.675	C1	C2	H6	109.751
C1	C2	H7	109.751	C2	C1	S3	126.191
C2	C1	H4	114.831	S3	C1	H4	118.978
H5	C2	H6	109.745	H5	C2	H7	109.745
H6	C2	H7	106.014

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: PBE1PBE/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	-0.106
2	C	-0.241
3	S	-0.140
4	H	0.141
5	H	0.119
6	H	0.114
7	H	0.114

	x	y	z	Total
	-1.671	1.865	0.000	2.504
CHELPG
AIM
ESP

	x	y	z
x	7.231	-1.907	0.000
y	-1.907	7.239	0.000
z	0.000	0.000	4.309

<r²>	73.331
(<r²>)^1/2	8.563

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: PBE1PBE/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)