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	hartrees
Energy at 0K	-139.952598
Energy at 298.15K
HF Energy	-139.743496
Nuclear repulsion energy	56.552996

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	2491	2491	1.78	253.64	0.00	0.00
2	A₁	2182	2182	387.17	88.78	0.30	0.46
3	A₁	1108	1108	6.36	20.11	0.48	0.65
4	A₁	732	732	33.33	4.41	0.09	0.16
5	E	2561	2561	45.95	105.79	0.75	0.86
5	E	2561	2561	45.95	105.80	0.75	0.86
6	E	1139	1139	0.01	14.81	0.75	0.86
6	E	1139	1139	0.01	14.81	0.75	0.86
7	E	834	834	3.08	0.38	0.75	0.86
7	E	834	834	3.07	0.38	0.75	0.86
8	E	308	308	6.56	0.26	0.75	0.86
8	E	308	308	6.56	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.345
C2	0.000	0.000	0.186
O3	0.000	0.000	1.317
H4	0.000	1.165	-1.643
H5	1.009	-0.582	-1.643
H6	-1.009	-0.582	-1.643

	B1	C2	O3	H4	H5	H6
B1		1.5306	2.6618	1.2023	1.2023	1.2023
C2	1.5306		1.1312	2.1686	2.1686	2.1686
O3	2.6618	1.1312		3.1813	3.1813	3.1813
H4	1.2023	2.1686	3.1813		2.0170	2.0170
H5	1.2023	2.1686	3.1813	2.0170		2.0170
H6	1.2023	2.1686	3.1813	2.0170	2.0170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.389
C2	B1	H5	104.389	C2	B1	H6	104.389
H4	B1	H5	114.040	H4	B1	H6	114.040
H5	B1	H6	114.040

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

using model chemistry: B2PLYP=FULLultrafine/cc-pCVTZ

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	-0.335
2	C	0.314
3	O	-0.062
4	H	0.028
5	H	0.028
6	H	0.028

	x	y	z	Total
	0.000	0.000	1.690	1.690
CHELPG
AIM
ESP

<r²>	47.933
(<r²>)^1/2	6.923

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

using model chemistry: B2PLYP=FULLultrafine/cc-pCVTZ

States and conformations

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