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	hartrees
Energy at 0K	-139.883928
Energy at 298.15K
HF Energy	-139.737430
Nuclear repulsion energy	56.460956

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	2494	2381	2.38	251.86	0.00	0.00
2	A₁	2188	2088	410.32	100.71	0.30	0.47
3	A₁	1109	1058	5.72	22.28	0.53	0.69
4	A₁	730	697	33.99	3.60	0.08	0.15
5	E	2567	2450	49.86	112.97	0.75	0.86
5	E	2567	2450	49.86	112.97	0.75	0.86
6	E	1140	1088	0.00	17.50	0.75	0.86
6	E	1140	1088	0.00	17.50	0.75	0.86
7	E	837	798	2.80	0.50	0.75	0.86
7	E	837	798	2.80	0.50	0.75	0.86
8	E	305	291	7.71	0.26	0.75	0.86
8	E	305	291	7.71	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.346
C2	0.000	0.000	0.186
O3	0.000	0.000	1.319
H4	0.000	1.166	-1.647
H5	1.010	-0.583	-1.647
H6	-1.010	-0.583	-1.647

	B1	C2	O3	H4	H5	H6
B1		1.5328	2.6659	1.2040	1.2040	1.2040
C2	1.5328		1.1331	2.1730	2.1730	2.1730
O3	2.6659	1.1331		3.1877	3.1877	3.1877
H4	1.2040	2.1730	3.1877		2.0192	2.0192
H5	1.2040	2.1730	3.1877	2.0192		2.0192
H6	1.2040	2.1730	3.1877	2.0192	2.0192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.478
C2	B1	H5	104.478	C2	B1	H6	104.478
H4	B1	H5	113.969	H4	B1	H6	113.969
H5	B1	H6	113.969

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

using model chemistry: B2PLYP/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	-0.238
2	C	0.367
3	O	-0.108
4	H	-0.007
5	H	-0.007
6	H	-0.007

	x	y	z	Total
	0.000	0.000	1.705	1.705
CHELPG
AIM
ESP

<r²>	48.168
(<r²>)^1/2	6.940

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

using model chemistry: B2PLYP/TZVP

States and conformations

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