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	hartrees
Energy at 0K	-139.179360
Energy at 298.15K
HF Energy	-139.179360
Nuclear repulsion energy	56.297159

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	2543	2310	29.90	213.97	0.01	0.02
2	A₁	2477	2250	370.13	69.89	0.25	0.39
3	A₁	1211	1100	72.17	9.37	0.52	0.69
4	A₁	551	501	5.53	0.39	0.72	0.84
5	E	2606	2367	132.92	92.08	0.75	0.86
5	E	2606	2367	132.92	92.08	0.75	0.86
6	E	1238	1125	1.68	17.41	0.75	0.86
6	E	1238	1125	1.68	17.41	0.75	0.86
7	E	934	849	0.00	0.54	0.75	0.86
7	E	934	849	0.00	0.54	0.75	0.86
8	E	329	299	23.07	0.78	0.75	0.86
8	E	329	299	23.07	0.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.393
C2	0.000	0.000	0.226
O3	0.000	0.000	1.326
H4	0.000	1.173	-1.664
H5	1.016	-0.586	-1.664
H6	-1.016	-0.586	-1.664

	B1	C2	O3	H4	H5	H6
B1		1.6186	2.7187	1.2036	1.2036	1.2036
C2	1.6186		1.1001	2.2239	2.2239	2.2239
O3	2.7187	1.1001		3.2115	3.2115	3.2115
H4	1.2036	2.2239	3.2115		2.0311	2.0311
H5	1.2036	2.2239	3.2115	2.0311		2.0311
H6	1.2036	2.2239	3.2115	2.0311	2.0311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	103.014
C2	B1	H5	103.014	C2	B1	H6	103.014
H4	B1	H5	115.083	H4	B1	H6	115.083
H5	B1	H6	115.083

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

using model chemistry: HF/6-311G**

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	-0.099
2	C	0.402
3	O	-0.184
4	H	-0.040
5	H	-0.040
6	H	-0.040

	x	y	z	Total
	0.000	0.000	2.117	2.117
CHELPG
AIM
ESP

<r²>	49.583
(<r²>)^1/2	7.042

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

using model chemistry: HF/6-311G**

States and conformations

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