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	hartrees
Energy at 0K	-113.777073
Energy at 298.15K	-113.776920
HF Energy	-113.777073
Nuclear repulsion energy	26.005950

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'	3492	3340	29.93	332.26	0.32	0.49
2	A'	1433	1371	74.40	5.44	0.70	0.82
3	A'	1155	1105	97.49	24.00	0.50	0.67

Atom	x (Å)	y (Å)
C1	0.060	0.788
O2	0.060	-0.482
H3	-0.836	-0.875

	C1	O2	H3
C1		1.2702	1.8894
O2	1.2702		0.9779
H3	1.8894	0.9779

Number	Element	Mulliken
1	C	-0.093
2	O	-0.181
3	H	0.274

All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: wB97X-D/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
	-1.706	-2.221	0.000	2.800
CHELPG
AIM
ESP

	x	y	z
x	1.896	0.365	0.000
y	0.365	2.599	0.000
z	0.000	0.000	1.517

<r²>	14.444
(<r²>)^1/2	3.801