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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	-436.778514
Energy at 298.15K	-436.778316
HF Energy	-436.778514
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3035	2975	25.07
2	A'	1167	1145	11.96
3	A'	869	852	60.90

Atom	x (Å)	y (Å)
C1	0.037	1.070
H2	-0.809	1.775
S3	0.037	-0.512

	C1	H2	S3
C1		1.1005	1.5827
H2	1.1005		2.4385
S3	1.5827	2.4385

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

using model chemistry: B97D3/6-31G*

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	-436.763486
Energy at 298.15K
HF Energy	-436.763486
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3370	3304	24.47
2	Σ	1194	1171	9.82
3	Π	735	721	34.92
3	Π	897i	879i	113.56

Number	Element	Mulliken
1	C	-0.248
2	H	0.194
3	S	0.054

	x	y	z	Total
	-1.016	0.535	0.000	1.148
CHELPG
AIM
ESP

	x	y	z
x	2.373	-0.230	0.000
y	-0.230	5.742	0.000
z	0.000	0.000	2.018

<r²>	26.379
(<r²>)^1/2	5.136