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	hartrees
Energy at 0K	-476.818357
Energy at 298.15K	-476.822154
HF Energy	-476.818357
Nuclear repulsion energy	92.356616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3140	7.77
2	A'	3077	3077	22.07
3	A'	3007	3007	4.62
4	A'	1453	1453	7.70
5	A'	1366	1366	73.58
6	A'	1360	1360	9.16
7	A'	1161	1161	43.58
8	A'	1072	1072	8.16
9	A'	831	831	0.80
10	A'	395	395	2.11
11	A"	3060	3060	6.24
12	A"	1440	1440	8.93
13	A"	1031	1031	5.05
14	A"	763	763	12.89
15	A"	169	169	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.624	0.000
C2	-1.491	0.726	0.000
S3	0.877	-0.752	0.000
H4	0.529	1.588	0.000
H5	-1.965	-0.261	0.000
H6	-1.822	1.300	0.881
H7	-1.822	1.300	-0.881

	C1	C2	S3	H4	H5	H6	H7
C1		1.4943	1.6317	1.0993	2.1558	2.1338	2.1338
C2	1.4943		2.7906	2.1962	1.0950	1.1026	1.1026
S3	1.6317	2.7906		2.3656	2.8842	3.5027	3.5027
H4	1.0993	2.1962	2.3656		3.1051	2.5272	2.5272
H5	2.1558	1.0950	2.8842	3.1051		1.7981	1.7981
H6	2.1338	1.1026	3.5027	2.5272	1.7981		1.7620
H7	2.1338	1.1026	3.5027	2.5272	1.7981	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.806	C1	C2	H6	109.580
C1	C2	H7	109.580	C2	C1	S3	126.379
C2	C1	H4	114.872	S3	C1	H4	118.749
H5	C2	H6	109.814	H5	C2	H7	109.814
H6	C2	H7	106.082

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3LYP/daug-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	1.108
2	C	0.903
3	S	-0.249
4	H	-0.912
5	H	-0.355
6	H	-0.247
7	H	-0.247

	x	y	z	Total
	-1.721	1.942	0.000	2.595
CHELPG
AIM
ESP

	x	y	z
x	8.512	-1.647	0.000
y	-1.647	8.220	0.000
z	0.000	0.000	5.584

<r²>	74.942
(<r²>)^1/2	8.657

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)