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	hartrees
Energy at 0K	-139.833488
Energy at 298.15K
HF Energy	-139.833488
Nuclear repulsion energy	56.354154

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	2408	2387	0.00	214.66	0.00	0.00
2	A₁	2142	2123	470.76	44.02	0.39	0.56
3	A₁	1034	1024	1.04	12.50	0.72	0.84
4	A₁	792	785	21.55	17.46	0.21	0.35
5	E	2479	2457	24.87	113.47	0.75	0.86
5	E	2479	2457	24.87	113.47	0.75	0.86
6	E	1052	1043	0.43	19.48	0.75	0.86
6	E	1052	1043	0.43	19.48	0.75	0.86
7	E	773	766	5.73	0.02	0.75	0.86
7	E	773	766	5.73	0.02	0.75	0.86
8	E	293	290	2.89	0.33	0.75	0.86
8	E	293	290	2.89	0.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.332
C2	0.000	0.000	0.175
O3	0.000	0.000	1.321
H4	0.000	1.173	-1.652
H5	1.016	-0.587	-1.652
H6	-1.016	-0.587	-1.652

	B1	C2	O3	H4	H5	H6
B1		1.5077	2.6529	1.2163	1.2163	1.2163
C2	1.5077		1.1452	2.1720	2.1720	2.1720
O3	2.6529	1.1452		3.1962	3.1962	3.1962
H4	1.2163	2.1720	3.1962		2.0324	2.0324
H5	1.2163	2.1720	3.1962	2.0324		2.0324
H6	1.2163	2.1720	3.1962	2.0324	2.0324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.258
C2	B1	H5	105.258	C2	B1	H6	105.258
H4	B1	H5	113.335	H4	B1	H6	113.335
H5	B1	H6	113.335

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

using model chemistry: PBEPBE/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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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	-0.252
2	C	0.253
3	O	-0.095
4	H	0.031
5	H	0.031
6	H	0.031

	x	y	z	Total
	0.000	0.000	1.242	1.242
CHELPG
AIM
ESP

<r²>	47.763
(<r²>)^1/2	6.911

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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