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	hartrees
Energy at 0K	-113.729945
Energy at 298.15K	-113.729786
HF Energy	-113.631674
Nuclear repulsion energy	25.896975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3386	3231	25.75	459.68	0.33	0.49
2	A'	1390	1326	63.58	9.85	0.66	0.80
3	A'	1120	1069	91.81	39.01	0.48	0.65

Atom	x (Å)	y (Å)
C1	0.060	0.792
O2	0.060	-0.483
H3	-0.838	-0.886

	C1	O2	H3
C1		1.2748	1.9025
O2	1.2748		0.9839
H3	1.9025	0.9839

Number	Element	Mulliken
1	C	-0.101
2	O	-0.201
3	H	0.302

All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: B2PLYP/TZVP

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
	-1.730	-2.213	0.000	2.809
CHELPG
AIM
ESP

	x	y	z
x	2.224	0.389	0.000
y	0.389	2.999	0.000
z	0.000	0.000	1.696

<r²>	14.727
(<r²>)^1/2	3.838