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	hartrees
Energy at 0K	-436.596912
Energy at 298.15K	-436.596711
Nuclear repulsion energy	35.934372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2427	2413	616.71
2	A'	1104	1097	6.24
3	A'	872	867	19.63

Atom	x (Å)	y (Å)
C1	0.049	1.185
H2	-1.081	1.461
S3	0.049	-0.536

	C1	H2	S3
C1		1.1632	1.7212
H2	1.1632		2.2942
S3	1.7212	2.2942

Number	Element	Mulliken
1	C	-0.432
2	H	-0.057
3	S	-0.511

All results from a given calculation for (Thioformyl radical)

using model chemistry: PBEPBE/cc-pVDZ

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
	-1.006	-1.736	0.000	2.006
CHELPG
AIM
ESP

	x	y	z
x	3.488	-0.669	0.000
y	-0.669	6.520	0.000
z	0.000	0.000	2.303

<r²>	32.125
(<r²>)^1/2	5.668