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	hartrees
Energy at 0K	-140.026227
Energy at 298.15K
HF Energy	-140.026227
Nuclear repulsion energy	56.724850

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	2462	2462	1.25	264.38	0.00	0.00
2	A₁	2214	2214	496.54	71.22	0.28	0.44
3	A₁	1094	1094	2.42	17.04	0.37	0.54
4	A₁	755	755	30.37	9.66	0.10	0.18
5	E	2522	2522	41.05	109.80	0.75	0.86
5	E	2522	2522	41.05	109.78	0.75	0.86
6	E	1115	1115	0.00	9.62	0.75	0.86
6	E	1115	1115	0.00	9.62	0.75	0.86
7	E	824	824	4.14	0.62	0.75	0.86
7	E	824	824	4.14	0.62	0.75	0.86
8	E	308	308	5.39	0.48	0.75	0.86
8	E	308	308	5.39	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.335
C2	0.000	0.000	0.184
O3	0.000	0.000	1.313
H4	0.000	1.164	-1.644
H5	1.008	-0.582	-1.644
H6	-1.008	-0.582	-1.644

	B1	C2	O3	H4	H5	H6
B1		1.5194	2.6477	1.2044	1.2044	1.2044
C2	1.5194		1.1283	2.1672	2.1672	2.1672
O3	2.6477	1.1283		3.1773	3.1773	3.1773
H4	1.2044	2.1672	3.1773		2.0163	2.0163
H5	1.2044	2.1672	3.1773	2.0163		2.0163
H6	1.2044	2.1672	3.1773	2.0163	2.0163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.851
C2	B1	H5	104.851	C2	B1	H6	104.851
H4	B1	H5	113.670	H4	B1	H6	113.670
H5	B1	H6	113.670

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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	-0.103
2	C	0.401
3	O	-0.483
4	H	0.062
5	H	0.062
6	H	0.062

	x	y	z	Total
	0.000	0.000	1.351	1.351
CHELPG
AIM
ESP

<r²>	47.670
(<r²>)^1/2	6.904

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

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