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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C*V	²Π

	hartrees
Energy at 0K	-436.815929
Energy at 298.15K	-436.815732
HF Energy	-436.815929
Nuclear repulsion energy	39.070460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3015	5.75
2	A'	1229	1175	15.42
3	A'	838	801	75.17

Atom	x (Å)	y (Å)
C1	0.035	1.052
H2	-0.766	1.786
S3	0.035	-0.506

	C1	H2	S3
C1		1.0868	1.5580
H2	1.0868		2.4284
S3	1.5580	2.4284

All results from a given calculation for HCS (Thioformyl radical)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-436.804254
Energy at 298.15K
HF Energy	-436.804254
Nuclear repulsion energy	39.224735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3407	3259	36.79
2	Σ	1243	1189	11.18
3	Π	775	741	35.78
3	Π	838i	802i	97.32

Number	Element	Mulliken
1	C	-0.605
2	H	0.387
3	S	0.218

	x	y	z	Total
	-0.936	0.473	0.000	1.049
CHELPG
AIM
ESP

	x	y	z
x	4.221	0.059	0.000
y	0.059	6.717	0.000
z	0.000	0.000	3.786

<r²>	26.153
(<r²>)^1/2	5.114