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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	-435.934737
Energy at 298.15K	-435.934542
HF Energy	-435.934737
Nuclear repulsion energy	38.681277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3315	2999	4.60
2	A'	1041	942	3.60
3	A'	941	852	36.55

Atom	x (Å)	y (Å)
C1	0.033	1.062
H2	-0.732	1.817
S3	0.033	-0.512

	C1	H2	S3
C1		1.0748	1.5741
H2	1.0748		2.4516
S3	1.5741	2.4516

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

using model chemistry: HF/daug-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	-435.921889
Energy at 298.15K
HF Energy	-435.921889
Nuclear repulsion energy	38.951588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3510	3175	52.05
2	Σ	1074	972	0.81
3	Π	717	649	39.79
3	Π	920i	832i	71.19

Number	Element	Mulliken
1	C	-0.953
2	H	0.853
3	S	0.100

	x	y	z	Total
	-0.753	0.999	0.000	1.251
CHELPG
AIM
ESP

	x	y	z
x	4.102	-0.043	0.000
y	-0.043	6.433	0.000
z	0.000	0.000	3.697

<r²>	26.577
(<r²>)^1/2	5.155