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	hartrees
Energy at 0K	-139.928639
Energy at 298.15K
HF Energy	-139.928639
Nuclear repulsion energy	56.430484

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	2451	2451	0.17	286.00	0.00	0.00
2	A₁	2205	2205	502.54	64.02	0.30	0.46
3	A₁	1067	1067	0.80	14.28	0.39	0.56
4	A₁	773	773	28.92	13.16	0.10	0.19
5	E	2532	2532	37.04	106.91	0.75	0.86
5	E	2532	2532	37.03	106.99	0.75	0.86
6	E	1088	1088	0.03	10.24	0.75	0.86
6	E	1088	1088	0.03	10.25	0.75	0.86
7	E	799	799	4.58	0.48	0.75	0.86
7	E	799	799	4.58	0.47	0.75	0.86
8	E	296	296	4.16	0.42	0.75	0.86
8	E	296	296	4.16	0.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.339
C2	0.000	0.000	0.181
O3	0.000	0.000	1.318
H4	0.000	1.177	-1.644
H5	1.020	-0.589	-1.644
H6	-1.020	-0.589	-1.644

	B1	C2	O3	H4	H5	H6
B1		1.5199	2.6567	1.2163	1.2163	1.2163
C2	1.5199		1.1368	2.1718	2.1718	2.1718
O3	2.6567	1.1368		3.1872	3.1872	3.1872
H4	1.2163	2.1718	3.1872		2.0394	2.0394
H5	1.2163	2.1718	3.1872	2.0394		2.0394
H6	1.2163	2.1718	3.1872	2.0394	2.0394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.525
C2	B1	H5	104.525	C2	B1	H6	104.525
H4	B1	H5	113.932	H4	B1	H6	113.932
H5	B1	H6	113.932

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

using model chemistry: B3PW91/daug-cc-pVDZ

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	-1.906
2	C	0.792
3	O	-0.449
4	H	0.521
5	H	0.521
6	H	0.521

	x	y	z	Total
	0.000	0.000	1.274	1.274
CHELPG
AIM
ESP

<r²>	47.797
(<r²>)^1/2	6.914

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

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

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