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	hartrees
Energy at 0K	-113.700009
Energy at 298.15K	-113.699839
HF Energy	-113.700009
Nuclear repulsion energy	25.846999

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'	2941	2917	265.42	1709.87	0.37	0.54
2	A'	1342	1331	7.92	101.63	0.46	0.63
3	A'	1055	1047	53.38	244.86	0.40	0.57

Atom	x (Å)	y (Å)
C1	0.060	0.792
O2	0.060	-0.479
H3	-0.845	-0.913

	C1	O2	H3
C1		1.2710	1.9303
O2	1.2710		1.0039
H3	1.9303	1.0039

Number	Element	Mulliken
1	C	-0.058
2	O	-0.180
3	H	0.238

All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: PBEPBE/6-311+G(3df,2p)

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
	-1.488	-2.258	0.000	2.704
CHELPG
AIM
ESP

	x	y	z
x	3.025	0.621	0.000
y	0.621	3.948	0.000
z	0.000	0.000	2.241

<r²>	14.849
(<r²>)^1/2	3.853