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	hartrees
Energy at 0K	-140.024696
Energy at 298.15K
HF Energy	-140.024696
Nuclear repulsion energy	56.643472

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	2464	2379	1.72	243.47	0.00	0.00
2	A₁	2219	2142	510.25	68.84	0.32	0.48
3	A₁	1090	1052	1.48	16.77	0.61	0.75
4	A₁	757	731	30.61	7.63	0.13	0.23
5	E	2529	2441	41.59	111.98	0.75	0.86
5	E	2529	2441	41.59	111.98	0.75	0.86
6	E	1114	1075	0.05	16.68	0.75	0.86
6	E	1114	1075	0.05	16.68	0.75	0.86
7	E	823	795	4.58	0.34	0.75	0.86
7	E	823	795	4.58	0.34	0.75	0.86
8	E	307	296	6.33	0.23	0.75	0.86
8	E	307	296	6.33	0.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.336
C2	0.000	0.000	0.184
O3	0.000	0.000	1.314
H4	0.000	1.166	-1.646
H5	1.010	-0.583	-1.646
H6	-1.010	-0.583	-1.646

	B1	C2	O3	H4	H5	H6
B1		1.5199	2.6504	1.2068	1.2068	1.2068
C2	1.5199		1.1305	2.1701	2.1701	2.1701
O3	2.6504	1.1305		3.1820	3.1820	3.1820
H4	1.2068	2.1701	3.1820		2.0200	2.0200
H5	1.2068	2.1701	3.1820	2.0200		2.0200
H6	1.2068	2.1701	3.1820	2.0200	2.0200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.891
C2	B1	H5	104.891	C2	B1	H6	104.891
H4	B1	H5	113.637	H4	B1	H6	113.637
H5	B1	H6	113.637

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

using model chemistry: B3LYP/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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	x	y	z	Total
	0.000	0.000	1.378	1.378
CHELPG
AIM
ESP

<r²>	47.811
(<r²>)^1/2	6.915

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

using model chemistry: B3LYP/TZVP

States and conformations

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