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	hartrees
Energy at 0K	-139.940085
Energy at 298.15K
HF Energy	-139.940085
Nuclear repulsion energy	56.196532

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	2419	2406	1.10	163.85	0.00	0.00
2	A₁	2126	2114	403.98	45.70	0.24	0.39
3	A₁	1064	1058	0.07	18.07	0.62	0.76
4	A₁	771	767	22.75	12.15	0.24	0.39
5	E	2478	2464	28.77	99.08	0.75	0.86
5	E	2478	2464	28.77	99.08	0.75	0.86
6	E	1083	1077	0.01	20.38	0.75	0.86
6	E	1083	1077	0.01	20.38	0.75	0.86
7	E	805	801	5.92	0.02	0.75	0.86
7	E	805	801	5.92	0.02	0.75	0.86
8	E	308	307	3.39	0.20	0.75	0.86
8	E	308	307	3.39	0.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.339
C2	0.000	0.000	0.178
O3	0.000	0.000	1.325
H4	0.000	1.172	-1.658
H5	1.015	-0.586	-1.658
H6	-1.015	-0.586	-1.658

	B1	C2	O3	H4	H5	H6
B1		1.5166	2.6641	1.2153	1.2153	1.2153
C2	1.5166		1.1474	2.1787	2.1787	2.1787
O3	2.6641	1.1474		3.2058	3.2058	3.2058
H4	1.2153	2.1787	3.2058		2.0308	2.0308
H5	1.2153	2.1787	3.2058	2.0308		2.0308
H6	1.2153	2.1787	3.2058	2.0308	2.0308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.250
C2	B1	H5	105.250	C2	B1	H6	105.250
H4	B1	H5	113.342	H4	B1	H6	113.342
H5	B1	H6	113.342

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.339
2	C	0.458
3	O	-0.083
4	H	-0.012
5	H	-0.012
6	H	-0.012

	x	y	z	Total
	0.000	0.000	1.319	1.319
CHELPG
AIM
ESP

<r²>	47.761
(<r²>)^1/2	6.911

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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