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	hartrees
Energy at 0K	-139.845089
Energy at 298.15K
HF Energy	-139.845089
Nuclear repulsion energy	56.396925

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	2413	2386	0.00	240.76	0.00	0.00
2	A₁	2140	2115	492.98	49.66	0.38	0.55
3	A₁	1037	1025	1.39	11.37	0.73	0.84
4	A₁	797	788	21.87	18.61	0.19	0.33
5	E	2486	2457	22.74	111.46	0.75	0.86
5	E	2486	2457	22.74	111.47	0.75	0.86
6	E	1053	1041	0.50	15.77	0.75	0.86
6	E	1053	1041	0.50	15.77	0.75	0.86
7	E	775	766	6.41	0.23	0.75	0.86
7	E	775	766	6.41	0.23	0.75	0.86
8	E	292	289	2.70	0.19	0.75	0.86
8	E	292	289	2.70	0.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.329
C2	0.000	0.000	0.174
O3	0.000	0.000	1.320
H4	0.000	1.173	-1.652
H5	1.016	-0.586	-1.652
H6	-1.016	-0.586	-1.652

	B1	C2	O3	H4	H5	H6
B1		1.5040	2.6491	1.2163	1.2163	1.2163
C2	1.5040		1.1452	2.1707	2.1707	2.1707
O3	2.6491	1.1452		3.1949	3.1949	3.1949
H4	1.2163	2.1707	3.1949		2.0312	2.0312
H5	1.2163	2.1707	3.1949	2.0312		2.0312
H6	1.2163	2.1707	3.1949	2.0312	2.0312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.387
C2	B1	H5	105.387	C2	B1	H6	105.387
H4	B1	H5	113.228	H4	B1	H6	113.228
H5	B1	H6	113.228

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.388
2	C	0.344
3	O	-0.091
4	H	0.045
5	H	0.045
6	H	0.045

	x	y	z	Total
	0.000	0.000	1.115	1.115
CHELPG
AIM
ESP

<r²>	47.750
(<r²>)^1/2	6.910

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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