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	hartrees
Energy at 0K	-139.830805
Energy at 298.15K
HF Energy	-139.689467
Nuclear repulsion energy	56.149382

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	2523	2523	2.30	172.56	0.00	0.00
2	A₁	2187	2187	360.18	86.54	0.27	0.43
3	A₁	1117	1117	5.62	26.52	0.59	0.74
4	A₁	726	726	30.88	2.23	0.18	0.31
5	E	2600	2600	45.07	97.87	0.75	0.86
5	E	2600	2600	45.07	97.87	0.75	0.86
6	E	1150	1150	0.02	24.04	0.75	0.86
6	E	1150	1150	0.02	24.03	0.75	0.86
7	E	841	841	2.53	0.08	0.75	0.86
7	E	841	841	2.53	0.08	0.75	0.86
8	E	302	302	9.69	0.34	0.75	0.86
8	E	302	302	9.69	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.355
C2	0.000	0.000	0.185
O3	0.000	0.000	1.328
H4	0.000	1.167	-1.652
H5	1.010	-0.583	-1.652
H6	-1.010	-0.583	-1.652

	B1	C2	O3	H4	H5	H6
B1		1.5402	2.6831	1.2036	1.2036	1.2036
C2	1.5402		1.1429	2.1757	2.1757	2.1757
O3	2.6831	1.1429		3.1996	3.1996	3.1996
H4	1.2036	2.1757	3.1996		2.0205	2.0205
H5	1.2036	2.1757	3.1996	2.0205		2.0205
H6	1.2036	2.1757	3.1996	2.0205	2.0205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.252
C2	B1	H5	104.252	C2	B1	H6	104.252
H4	B1	H5	114.147	H4	B1	H6	114.147
H5	B1	H6	114.147

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

using model chemistry: B2PLYP=FULLultrafine/6-31G**

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	-0.139
2	C	0.451
3	O	-0.210
4	H	-0.034
5	H	-0.034
6	H	-0.034

	x	y	z	Total
	0.000	0.000	1.769	1.769
CHELPG
AIM
ESP

<r²>	48.230
(<r²>)^1/2	6.945

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

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

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