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	hartrees
Energy at 0K	-474.398893
Energy at 298.15K	-474.402692
HF Energy	-474.398893
Nuclear repulsion energy	91.518756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3050	9.85
2	A'	3126	3016	10.75
3	A'	3023	2917	1.13
4	A'	1537	1483	7.39
5	A'	1447	1397	15.69
6	A'	1400	1351	52.71
7	A'	1137	1097	26.37
8	A'	1104	1066	39.42
9	A'	814	785	0.24
10	A'	399	385	2.05
11	A"	3061	2954	5.46
12	A"	1533	1479	14.82
13	A"	1073	1035	1.33
14	A"	787	759	27.70
15	A"	162	156	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.649	0.000
C2	-1.492	0.743	0.000
S3	0.877	-0.770	0.000
H4	0.531	1.601	0.000
H5	-1.954	-0.246	0.000
H6	-1.830	1.309	0.881
H7	-1.830	1.309	-0.881

	C1	C2	S3	H4	H5	H6	H7
C1		1.4949	1.6681	1.0905	2.1489	2.1351	2.1351
C2	1.4949		2.8109	2.1979	1.0910	1.1002	1.1002
S3	1.6681	2.8109		2.3963	2.8790	3.5248	3.5248
H4	1.0905	2.1979	2.3963		3.0963	2.5366	2.5366
H5	2.1489	1.0910	2.8790	3.0963		1.7913	1.7913
H6	2.1351	1.1002	3.5248	2.5366	1.7913		1.7614
H7	2.1351	1.1002	3.5248	2.5366	1.7913	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.439	C1	C2	H6	109.786
C1	C2	H7	109.786	C2	C1	S3	125.324
C2	C1	H4	115.556	S3	C1	H4	119.120
H5	C2	H6	109.671	H5	C2	H7	109.671
H6	C2	H7	106.359

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3LYPultrafine/3-21G

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	-0.487
2	C	-0.595
3	S	0.152
4	H	0.240
5	H	0.233
6	H	0.228
7	H	0.228

	x	y	z	Total
	-1.847	2.154	0.000	2.837
CHELPG
AIM
ESP

	x	y	z
x	5.656	-2.169	0.000
y	-2.169	6.277	0.000
z	0.000	0.000	2.964

<r²>	75.638
(<r²>)^1/2	8.697

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)