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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	-434.675966
Energy at 298.15K	-434.675774
HF Energy	-434.675966
Nuclear repulsion energy	38.893682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	2945	6.79
2	A'	1234	1169	24.62
3	A'	864	818	58.10

Atom	x (Å)	y (Å)
C1	0.034	1.053
H2	-0.747	1.815
S3	0.034	-0.508

	C1	H2	S3
C1		1.0904	1.5618
H2	1.0904		2.4507
S3	1.5618	2.4507

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

using model chemistry: M06-2X/3-21G*

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	-434.665723
Energy at 298.15K
HF Energy	-434.665723
Nuclear repulsion energy	39.114048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3444	3262	36.83
2	Σ	1230	1165	23.05
3	Π	818	774	49.06
4	Π	782i	741i	165.50

Number	Element	Mulliken
1	C	-0.340
2	H	0.234
3	S	0.106

	x	y	z	Total
	-1.087	0.510	0.000	1.201
CHELPG
AIM
ESP

	x	y	z
x	2.058	-0.180	0.000
y	-0.180	5.459	0.000
z	0.000	0.000	1.827

<r²>	26.292
(<r²>)^1/2	5.128