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	hartrees
Energy at 0K	-113.793919
Energy at 298.15K	-113.793745
HF Energy	-113.793919
Nuclear repulsion energy	25.727795

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'	2595	2589	534.97	1515.86	0.34	0.51
2	A'	1288	1285	19.56	96.15	0.40	0.57
3	A'	1054	1052	58.90	374.83	0.38	0.55

Atom	x (Å)	y (Å)
C1	0.061	0.794
O2	0.061	-0.478
H3	-0.848	-0.941

	C1	O2	H3
C1		1.2727	1.9593
O2	1.2727		1.0202
H3	1.9593	1.0202

Number	Element	Mulliken
1	C	-0.062
2	O	-0.291
3	H	0.353

All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: BLYP/6-311G*

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
	-1.602	-2.127	0.000	2.663
CHELPG
AIM
ESP

	x	y	z
x	2.149	0.848	0.000
y	0.848	3.370	0.000
z	0.000	0.000	1.468

<r²>	14.713
(<r²>)^1/2	3.836