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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	-436.828389
Energy at 298.15K	-436.828180
HF Energy	-436.828389
Nuclear repulsion energy	38.825033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3034	2994	11.99
2	A'	1179	1164	9.02
3	A'	814	803	70.13

Atom	x (Å)	y (Å)
C1	0.036	1.058
H2	-0.789	1.777
S3	0.036	-0.508

	C1	H2	S3
C1		1.0945	1.5660
H2	1.0945		2.4295
S3	1.5660	2.4295

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-436.816293
Energy at 298.15K
HF Energy	-436.816293
Nuclear repulsion energy	39.034926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3340	3297	29.32
2	Σ	1207	1191	4.76
3	Π	759	749	36.45
3	Π	820i	809i	90.56

Number	Element	Mulliken
1	C	-0.133
2	H	0.175
3	S	-0.042

	x	y	z	Total
	-0.922	0.311	0.000	0.973
CHELPG
AIM
ESP

	x	y	z
x	4.092	0.033	-0.000
y	0.033	6.733	-0.000
z	-0.000	-0.000	3.610

<r²>	26.391
(<r²>)^1/2	5.137