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	hartrees
Energy at 0K	-139.917927
Energy at 298.15K
HF Energy	-139.917927
Nuclear repulsion energy	55.949061

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	2478	2383	0.25	183.91	0.00	0.00
2	A₁	2098	2018	464.72	51.15	0.29	0.45
3	A₁	1096	1054	0.58	29.01	0.67	0.80
4	A₁	782	753	23.15	7.17	0.22	0.36
5	E	2541	2445	36.60	113.22	0.75	0.86
5	E	2541	2445	36.60	113.22	0.75	0.86
6	E	1112	1070	1.17	28.06	0.75	0.86
6	E	1112	1070	1.17	28.06	0.75	0.86
7	E	833	802	4.35	0.05	0.75	0.86
7	E	833	802	4.35	0.05	0.75	0.86
8	E	313	301	8.86	0.46	0.75	0.86
8	E	313	301	8.86	0.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.339
C2	0.000	0.000	0.176
O3	0.000	0.000	1.335
H4	0.000	1.162	-1.678
H5	1.006	-0.581	-1.678
H6	-1.006	-0.581	-1.678

	B1	C2	O3	H4	H5	H6
B1		1.5148	2.6737	1.2104	1.2104	1.2104
C2	1.5148		1.1589	2.1877	2.1877	2.1877
O3	2.6737	1.1589		3.2288	3.2288	3.2288
H4	1.2104	2.1877	3.2288		2.0127	2.0127
H5	1.2104	2.1877	3.2288	2.0127		2.0127
H6	1.2104	2.1877	3.2288	2.0127	2.0127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	106.256
C2	B1	H5	106.256	C2	B1	H6	106.256
H4	B1	H5	112.486	H4	B1	H6	112.486
H5	B1	H6	112.486

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

using model chemistry: B3LYP/6-31G

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	-0.173
2	C	0.383
3	O	-0.220
4	H	0.003
5	H	0.003
6	H	0.003

<r²>	48.455
(<r²>)^1/2	6.961

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

using model chemistry: B3LYP/6-31G

States and conformations

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