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	hartrees
Energy at 0K	-139.125094
Energy at 298.15K
HF Energy	-139.125094
Nuclear repulsion energy	56.156775

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	2514	2405	0.07	169.86	0.00	0.00
2	A₁	2170	2076	395.88	46.46	0.29	0.45
3	A₁	1094	1047	1.73	25.09	0.71	0.83
4	A₁	797	763	23.71	5.61	0.24	0.39
5	E	2593	2481	19.09	94.20	0.75	0.86
5	E	2593	2481	19.09	94.20	0.75	0.86
6	E	1128	1079	2.09	25.42	0.75	0.86
6	E	1128	1079	2.09	25.42	0.75	0.86
7	E	841	804	4.55	0.14	0.75	0.86
7	E	841	804	4.55	0.14	0.75	0.86
8	E	348	333	9.70	0.38	0.75	0.86
8	E	348	333	9.70	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.337
C2	0.000	0.000	0.179
O3	0.000	0.000	1.329
H4	0.000	1.162	-1.672
H5	1.006	-0.581	-1.672
H6	-1.006	-0.581	-1.672

	B1	C2	O3	H4	H5	H6
B1		1.5159	2.6661	1.2090	1.2090	1.2090
C2	1.5159		1.1502	2.1850	2.1850	2.1850
O3	2.6661	1.1502		3.2177	3.2177	3.2177
H4	1.2090	2.1850	3.2177		2.0123	2.0123
H5	1.2090	2.1850	3.2177	2.0123		2.0123
H6	1.2090	2.1850	3.2177	2.0123	2.0123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	106.065
C2	B1	H5	106.065	C2	B1	H6	106.065
H4	B1	H5	112.652	H4	B1	H6	112.652
H5	B1	H6	112.652

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

using model chemistry: B1B95/3-21G

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	-0.256
2	C	0.349
3	O	-0.336
4	H	0.081
5	H	0.081
6	H	0.081

	x	y	z	Total
	0.000	0.000	1.510	1.510
CHELPG
AIM
ESP

<r²>	48.330
(<r²>)^1/2	6.952

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

using model chemistry: B1B95/3-21G

States and conformations

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