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	hartrees
Energy at 0K	-26.152268
Energy at 298.15K
HF Energy	-26.152268
Nuclear repulsion energy	29.013101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	2422	2360	0.36	298.38	0.00	0.00
2	A₁	2033	1981	488.28	63.90	0.32	0.48
3	A₁	1066	1038	0.05	26.13	0.60	0.75
4	A₁	735	716	22.13	6.59	0.10	0.18
5	E	2498	2434	58.03	144.56	0.75	0.86
5	E	2498	2434	58.07	144.58	0.75	0.86
6	E	1078	1051	0.59	25.62	0.75	0.86
6	E	1078	1051	0.59	25.62	0.75	0.86
7	E	816	795	3.79	0.69	0.75	0.86
7	E	816	795	3.78	0.69	0.75	0.86
8	E	306	298	7.55	0.34	0.75	0.86
8	E	306	298	7.55	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.358
C2	0.000	0.000	0.178
O3	0.000	0.000	1.349
H4	0.000	1.170	-1.688
H5	1.013	-0.585	-1.688
H6	-1.013	-0.585	-1.688

	B1	C2	O3	H4	H5	H6
B1		1.5355	2.7064	1.2156	1.2156	1.2156
C2	1.5355		1.1709	2.2024	2.2024	2.2024
O3	2.7064	1.1709		3.2545	3.2545	3.2545
H4	1.2156	2.2024	3.2545		2.0261	2.0261
H5	1.2156	2.2024	3.2545	2.0261		2.0261
H6	1.2156	2.2024	3.2545	2.0261	2.0261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.779
C2	B1	H5	105.779	C2	B1	H6	105.779
H4	B1	H5	112.897	H4	B1	H6	112.897
H5	B1	H6	112.897

All results from a given calculation for BH₃CO (Borane carbonyl)

using model chemistry: B3LYP/CEP-121G

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	B	-0.405
2	C	0.314
3	O	0.025
4	H	0.022
5	H	0.022
6	H	0.022

	x	y	z	Total
	0.000	0.000	1.139	1.139
CHELPG
AIM
ESP

<r²>	41.984
(<r²>)^1/2	6.479

All results from a given calculation for BH3CO (Borane carbonyl)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for BH₃CO (Borane carbonyl)