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	hartrees
Energy at 0K	-475.589025
Energy at 298.15K	-475.592943
HF Energy	-475.589025
Nuclear repulsion energy	93.335552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	2985	27.37
2	A'	3278	2965	13.43
3	A'	3176	2872	12.66
4	A'	1618	1464	5.00
5	A'	1537	1390	31.66
6	A'	1514	1370	57.02
7	A'	1247	1128	63.75
8	A'	1180	1067	15.62
9	A'	890	805	1.21
10	A'	424	383	1.89
11	A"	3223	2915	21.04
12	A"	1606	1453	11.60
13	A"	1154	1044	6.34
14	A"	842	761	14.82
15	A"	173	156	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.611	0.000
C2	-1.492	0.706	0.000
S3	0.878	-0.733	0.000
H4	0.511	1.563	0.000
H5	-1.957	-0.269	0.000
H6	-1.821	1.264	0.873
H7	-1.821	1.264	-0.873

	C1	C2	S3	H4	H5	H6	H7
C1		1.4954	1.6047	1.0812	2.1458	2.1222	2.1222
C2	1.4954		2.7724	2.1795	1.0800	1.0869	1.0869
S3	1.6047	2.7724		2.3251	2.8724	3.4685	3.4685
H4	1.0812	2.1795	2.3251		3.0743	2.5081	2.5081
H5	2.1458	1.0800	2.8724	3.0743		1.7694	1.7694
H6	2.1222	1.0869	3.4685	2.5081	1.7694		1.7455
H7	2.1222	1.0869	3.4685	2.5081	1.7694	1.7455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.845	C1	C2	H6	109.527
C1	C2	H7	109.527	C2	C1	S3	126.799
C2	C1	H4	114.584	S3	C1	H4	118.617
H5	C2	H6	109.487	H5	C2	H7	109.487
H6	C2	H7	106.838

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HF/6-311G*

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	-0.291
2	C	-0.625
3	S	-0.063
4	H	0.249
5	H	0.256
6	H	0.237
7	H	0.237

	x	y	z	Total
	-1.931	2.205	0.000	2.931
CHELPG
AIM
ESP	-1.873	2.290	0.000	2.959

	x	y	z
x	6.204	-2.221	0.000
y	-2.221	6.791	0.000
z	0.000	0.000	3.391

<r²>	74.118
(<r²>)^1/2	8.609

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)