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	hartrees
Energy at 0K	-113.761419
Energy at 298.15K
HF Energy	-113.636631
Nuclear repulsion energy	25.946236

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'	3406	3266	26.77	495.27	0.32	0.48
2	A'	1394	1337	57.71	10.64	0.67	0.80
3	A'	1138	1091	105.54	34.28	0.38	0.55

Atom	x (Å)	y (Å)
C1	0.060	0.790
O2	0.060	-0.482
H3	-0.836	-0.883

	C1	O2	H3
C1		1.2726	1.8978
O2	1.2726		0.9813
H3	1.8978	0.9813

Number	Element	Mulliken
1	C	-0.165
2	O	-0.063
3	H	0.228

All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

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
	-1.571	-2.238	0.000	2.734
CHELPG
AIM
ESP

	x	y	z
x	2.846	0.332	0.000
y	0.332	3.377	0.001
z	0.000	0.001	2.256

<r²>	14.734
(<r²>)^1/2	3.838