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	hartrees
Energy at 0K	-113.017811
Energy at 298.15K	-113.017646
HF Energy	-113.017811
Nuclear repulsion energy	25.217852

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'	3042	2922	50.07	495.36	0.33	0.50
2	A'	1319	1267	11.18	8.05	0.68	0.81
3	A'	1104	1061	129.98	32.85	0.51	0.67

Atom	x (Å)	y (Å)
C1	0.060	0.815
O2	0.060	-0.491
H3	-0.836	-0.965

	C1	O2	H3
C1		1.3061	1.9930
O2	1.3061		1.0134
H3	1.9930	1.0134

Number	Element	Mulliken
1	C	0.139
2	O	-0.529
3	H	0.390

All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: PBE1PBE/3-21G

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
	-1.896	-2.107	0.000	2.834
CHELPG
AIM
ESP

	x	y	z
x	1.541	0.530	0.000
y	0.530	2.481	0.000
z	0.000	0.000	1.135

<r²>	14.798
(<r²>)^1/2	3.847