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	hartrees
Energy at 0K	-476.557883
Energy at 298.15K	-476.561688
HF Energy	-476.420074
Nuclear repulsion energy	92.294102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3043	6.88
2	A'	3096	2965	25.97
3	A'	3043	2914	5.63
4	A'	1469	1406	5.17
5	A'	1384	1326	42.96
6	A'	1372	1314	28.75
7	A'	1173	1124	28.69
8	A'	1080	1034	5.71
9	A'	837	802	1.19
10	A'	395	378	2.02
11	A"	3108	2977	7.32
12	A"	1460	1399	9.12
13	A"	1039	995	2.47
14	A"	767	734	11.96
15	A"	173	166	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.627	0.000
C2	-1.495	0.717	0.000
S3	0.880	-0.747	0.000
H4	0.521	1.599	0.000
H5	-1.959	-0.277	0.000
H6	-1.833	1.286	0.884
H7	-1.833	1.286	-0.884

	C1	C2	S3	H4	H5	H6	H7
C1		1.4975	1.6316	1.1026	2.1577	2.1390	2.1390
C2	1.4975		2.7898	2.1998	1.0976	1.1040	1.1040
S3	1.6316	2.7898		2.3732	2.8777	3.5034	3.5034
H4	1.1026	2.1998	2.3732		3.1096	2.5336	2.5336
H5	2.1577	1.0976	2.8777	3.1096		1.8000	1.8000
H6	2.1390	1.1040	3.5034	2.5336	1.8000		1.7676
H7	2.1390	1.1040	3.5034	2.5336	1.8000	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.578	C1	C2	H6	109.692
C1	C2	H7	109.692	C2	C1	S3	126.093
C2	C1	H4	114.722	S3	C1	H4	119.185
H5	C2	H6	109.692	H5	C2	H7	109.692
H6	C2	H7	106.357

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B2PLYP/cc-pVDZ

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	-0.111
2	C	-0.008
3	S	-0.096
4	H	0.056
5	H	0.049
6	H	0.055
7	H	0.055

	x	y	z	Total
	-1.523	1.756	0.000	2.324
CHELPG
AIM
ESP

	x	y	z
x	6.294	-1.953	0.000
y	-1.953	6.604	0.000
z	0.000	0.000	3.462

<r²>	74.649
(<r²>)^1/2	8.640

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)