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	hartrees
Energy at 0K	-139.845451
Energy at 298.15K
HF Energy	-139.845451
Nuclear repulsion energy	56.470043

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	2409	2409	0.01	265.63	0.00	0.00
2	A₁	2135	2135	484.30	53.93	0.33	0.49
3	A₁	1039	1039	0.52	10.70	0.50	0.66
4	A₁	794	794	22.97	22.29	0.14	0.24
5	E	2476	2476	23.39	111.43	0.75	0.86
5	E	2476	2476	23.39	111.50	0.75	0.86
6	E	1053	1053	0.25	9.53	0.75	0.86
6	E	1053	1053	0.25	9.52	0.75	0.86
7	E	775	775	5.39	0.33	0.75	0.86
7	E	775	775	5.39	0.33	0.75	0.86
8	E	292	292	2.29	0.42	0.75	0.86
8	E	292	292	2.29	0.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.329
C2	0.000	0.000	0.175
O3	0.000	0.000	1.318
H4	0.000	1.171	-1.649
H5	1.014	-0.586	-1.649
H6	-1.014	-0.586	-1.649

	B1	C2	O3	H4	H5	H6
B1		1.5036	2.6467	1.2144	1.2144	1.2144
C2	1.5036		1.1431	2.1677	2.1677	2.1677
O3	2.6467	1.1431		3.1899	3.1899	3.1899
H4	1.2144	2.1677	3.1899		2.0289	2.0289
H5	1.2144	2.1677	3.1899	2.0289		2.0289
H6	1.2144	2.1677	3.1899	2.0289	2.0289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.294
C2	B1	H5	105.294	C2	B1	H6	105.294
H4	B1	H5	113.306	H4	B1	H6	113.306
H5	B1	H6	113.306

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

using model chemistry: PBEPBEultrafine/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	-0.001
2	C	0.344
3	O	-0.483
4	H	0.047
5	H	0.047
6	H	0.047

	x	y	z	Total
	0.000	0.000	1.086	1.086
CHELPG
AIM
ESP

<r²>	47.634
(<r²>)^1/2	6.902

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

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

States and conformations

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