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	hartrees
Energy at 0K	-16.225676
Energy at 298.15K	-16.225471
Nuclear repulsion energy	10.927304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	2996	13.26
2	A'	1110	1063	11.86
3	A'	864	827	68.50

Atom	x (Å)	y (Å)
C1	0.036	1.108
H2	-0.783	1.849
S3	0.036	-0.531

	C1	H2	S3
C1		1.1040	1.6391
H2	1.1040		2.5168
S3	1.6391	2.5168

Number	Element	Mulliken
1	C	-0.282
2	H	0.222
3	S	0.060

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

using model chemistry: B1B95/CEP-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
	-1.399	0.765	0.000	1.595
CHELPG
AIM
ESP

	x	y	z
x	1.503	0.035	0.000
y	0.035	6.297	0.000
z	0.000	0.000	1.558

<r²>	0.000
(<r²>)^1/2	0.000