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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	-436.816134
Energy at 298.15K	-436.815930
HF Energy	-436.816134
Nuclear repulsion energy	38.539550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3024	2980	15.26
2	A'	1164	1147	10.73
3	A'	837	825	65.34

Atom	x (Å)	y (Å)
C1	0.036	1.068
H2	-0.800	1.777
S3	0.036	-0.511

	C1	H2	S3
C1		1.0968	1.5791
H2	1.0968		2.4367
S3	1.5791	2.4367

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

using model chemistry: B97D3/TZVP

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	-436.802605
Energy at 298.15K
HF Energy	-436.802605
Nuclear repulsion energy	38.720403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3356	3308	33.01
2	Σ	1191	1174	8.77
3	Π	744	733	41.03
3	Π	859i	847i	136.97

Number	Element	Mulliken
1	C	-0.189
2	H	0.148
3	S	0.041

	x	y	z	Total
	-1.079	0.321	0.000	1.126
CHELPG
AIM
ESP

	x	y	z
x	2.732	-0.080	0.000
y	-0.080	6.410	0.000
z	0.000	0.000	2.366

<r²>	26.548
(<r²>)^1/2	5.152