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	hartrees
Energy at 0K	-476.592632
Energy at 298.15K	-476.596433
HF Energy	-476.592632
Nuclear repulsion energy	93.235502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3157	5.19
2	A'	3084	3084	19.38
3	A'	3027	3027	2.34
4	A'	1473	1473	8.61
5	A'	1380	1380	78.74
6	A'	1375	1375	13.26
7	A'	1181	1181	40.79
8	A'	1084	1084	8.09
9	A'	845	845	1.27
10	A'	393	393	2.23
11	A"	3081	3081	3.32
12	A"	1458	1458	9.84
13	A"	1042	1042	4.48
14	A"	768	768	13.75
15	A"	173	173	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.619	0.000
C2	-1.480	0.710	0.000
S3	0.871	-0.740	0.000
H4	0.521	1.579	0.000
H5	-1.945	-0.274	0.000
H6	-1.814	1.278	0.875
H7	-1.814	1.278	-0.875

	C1	C2	S3	H4	H5	H6	H7
C1		1.4824	1.6135	1.0925	2.1396	2.1194	2.1194
C2	1.4824		2.7613	2.1811	1.0881	1.0955	1.0955
S3	1.6135	2.7613		2.3450	2.8535	3.4706	3.4706
H4	1.0925	2.1811	2.3450		3.0840	2.5118	2.5118
H5	2.1396	1.0881	2.8535	3.0840		1.7861	1.7861
H6	2.1194	1.0955	3.4706	2.5118	1.7861		1.7499
H7	2.1194	1.0955	3.4706	2.5118	1.7861	1.7499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.769	C1	C2	H6	109.683
C1	C2	H7	109.683	C2	C1	S3	126.184
C2	C1	H4	114.945	S3	C1	H4	118.871
H5	C2	H6	109.767	H5	C2	H7	109.767
H6	C2	H7	106.008

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: PBE1PBE/daug-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	-0.361
2	C	-0.022
3	S	-0.784
4	H	0.165
5	H	0.416
6	H	0.293
7	H	0.293

	x	y	z	Total
	-1.725	1.922	0.000	2.582
CHELPG
AIM
ESP

	x	y	z
x	8.293	-1.597	0.000
y	-1.597	7.979	0.000
z	0.000	0.000	5.451

<r²>	73.577
(<r²>)^1/2	8.578

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)