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	hartrees
Energy at 0K	-436.740602
Energy at 298.15K	-436.740408
HF Energy	-436.740602
Nuclear repulsion energy	38.895416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3003	13.48
2	A'	1242	1176	23.08
3	A'	856	811	69.34

Atom	x (Å)	y (Å)
C1	0.035	1.055
H2	-0.780	1.783
S3	0.035	-0.507

	C1	H2	S3
C1		1.0927	1.5628
H2	1.0927		2.4313
S3	1.5628	2.4313

Number	Element	Mulliken
1	C	-0.267
2	H	0.211
3	S	0.055

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

using model chemistry: M06-2X/6-31G*

States and conformations

	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

	x	y	z	Total
	-1.031	0.588	0.000	1.187
CHELPG
AIM
ESP

	x	y	z
x	2.373	-0.182	0.000
y	-0.182	5.824	0.000
z	0.000	0.000	2.016

<r²>	0.000
(<r²>)^1/2	0.000