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	hartrees
Energy at 0K	-476.508188
Energy at 298.15K	-476.511931
HF Energy	-476.508188
Nuclear repulsion energy	91.995203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3072	6.12
2	A'	2984	2967	30.63
3	A'	2947	2929	3.24
4	A'	1404	1396	8.93
5	A'	1315	1307	84.49
6	A'	1306	1298	5.79
7	A'	1143	1136	34.33
8	A'	1037	1031	7.40
9	A'	816	811	1.78
10	A'	383	381	2.17
11	A"	3007	2990	3.69
12	A"	1386	1378	10.08
13	A"	985	979	1.60
14	A"	736	732	12.78
15	A"	173	172	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.628	0.000
C2	-1.490	0.727	0.000
S3	0.878	-0.756	0.000
H4	0.531	1.606	0.000
H5	-1.973	-0.267	0.000
H6	-1.830	1.311	0.886
H7	-1.830	1.311	-0.886

	C1	C2	S3	H4	H5	H6	H7
C1		1.4937	1.6383	1.1126	2.1663	2.1445	2.1445
C2	1.4937		2.7943	2.2035	1.1055	1.1133	1.1133
S3	1.6383	2.7943		2.3866	2.8922	3.5191	3.5191
H4	1.1126	2.2035	2.3866		3.1264	2.5383	2.5383
H5	2.1663	1.1055	2.8922	3.1264		1.8149	1.8149
H6	2.1445	1.1133	3.5191	2.5383	1.8149		1.7713
H7	2.1445	1.1133	3.5191	2.5383	1.8149	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.044	C1	C2	H6	109.825
C1	C2	H7	109.825	C2	C1	S3	126.231
C2	C1	H4	114.649	S3	C1	H4	119.120
H5	C2	H6	109.764	H5	C2	H7	109.764
H6	C2	H7	105.406

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: PBEPBEultrafine/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	-0.117
2	C	-0.018
3	S	-0.105
4	H	0.058
5	H	0.053
6	H	0.065
7	H	0.065

	x	y	z	Total
	-1.626	1.804	0.000	2.428
CHELPG
AIM
ESP

	x	y	z
x	6.719	-2.071	0.000
y	-2.071	6.847	0.000
z	0.000	0.000	3.543

<r²>	74.837
(<r²>)^1/2	8.651

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)