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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	-436.800596
Energy at 298.15K	-436.800405
HF Energy	-436.800596
Nuclear repulsion energy	38.930572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3002	9.71
2	A'	1230	1177	18.21
3	A'	859	822	77.75

Atom	x (Å)	y (Å)
C1	0.035	1.055
H2	-0.770	1.790
S3	0.035	-0.508

	C1	H2	S3
C1		1.0901	1.5629
H2	1.0901		2.4345
S3	1.5629	2.4345

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

using model chemistry: wB97X-D/6-311G**

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	-436.787735
Energy at 298.15K
HF Energy	-436.787735
Nuclear repulsion energy	39.060415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3409	3260	41.59
2	Σ	1241	1187	16.11
3	Π	762	729	40.09
3	Π	869i	832i	131.32

	C1	H2	S3
C1		0.9939	1.5532
H2	0.9939		2.5470
S3	1.5532	2.5470

Number	Element	Mulliken
1	C	-0.305
2	H	0.191
3	S	0.114

	x	y	z	Total
	0.000	0.000	-1.208	1.208
CHELPG
AIM
ESP

<r²>	26.472
(<r²>)^1/2	5.145