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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	-436.830844
Energy at 298.15K	-436.830637
HF Energy	-436.830844
Nuclear repulsion energy	38.721722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3033	2986	12.96
2	A'	1174	1156	9.09
3	A'	823	810	67.95

Atom	x (Å)	y (Å)
C1	0.036	1.062
H2	-0.796	1.773
S3	0.036	-0.509

	C1	H2	S3
C1		1.0947	1.5710
H2	1.0947		2.4291
S3	1.5710	2.4291

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

using model chemistry: B97D3/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	-436.817995
Energy at 298.15K
HF Energy	-436.817995
Nuclear repulsion energy	38.914150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3349	3298	28.43
2	Σ	1201	1183	5.32
3	Π	745	734	34.72
3	Π	843i	830i	86.70

Number	Element	Mulliken
1	C	-0.573
2	H	0.324
3	S	0.248

	x	y	z	Total
	-0.913	0.328	0.000	0.970
CHELPG
AIM
ESP

	x	y	z
x	4.337	0.021	0.000
y	0.021	6.885	0.000
z	0.000	0.000	3.820

<r²>	26.456
(<r²>)^1/2	5.144