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	hartrees
Energy at 0K	-139.958955
Energy at 298.15K
HF Energy	-139.958955
Nuclear repulsion energy	56.866369

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	2483	2483	0.36	282.72	0.00	0.00
2	A₁	2246	2246	498.52	69.37	0.29	0.45
3	A₁	1085	1085	2.32	14.22	0.38	0.55
4	A₁	766	766	31.03	10.10	0.09	0.16
5	E	2559	2559	39.75	103.03	0.75	0.86
5	E	2559	2559	39.75	102.71	0.75	0.86
6	E	1112	1112	0.00	9.42	0.75	0.86
6	E	1112	1112	0.00	9.42	0.75	0.86
7	E	814	814	4.20	0.49	0.75	0.86
7	E	814	814	4.20	0.50	0.75	0.86
8	E	304	304	5.03	0.39	0.75	0.86
8	E	304	304	5.03	0.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.333
C2	0.000	0.000	0.183
O3	0.000	0.000	1.308
H4	0.000	1.166	-1.632
H5	1.010	-0.583	-1.632
H6	-1.010	-0.583	-1.632

	B1	C2	O3	H4	H5	H6
B1		1.5161	2.6415	1.2037	1.2037	1.2037
C2	1.5161		1.1254	2.1570	2.1570	2.1570
O3	2.6415	1.1254		3.1629	3.1629	3.1629
H4	1.2037	2.1570	3.1629		2.0198	2.0198
H5	1.2037	2.1570	3.1629	2.0198		2.0198
H6	1.2037	2.1570	3.1629	2.0198	2.0198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.362
C2	B1	H5	104.362	C2	B1	H6	104.362
H4	B1	H5	114.061	H4	B1	H6	114.061
H5	B1	H6	114.061

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

using model chemistry: B1B95/daug-cc-pVTZ

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	0.796
2	C	0.322
3	O	-0.718
4	H	-0.133
5	H	-0.133
6	H	-0.133

	x	y	z	Total
	0.000	0.000	1.355	1.355
CHELPG
AIM
ESP

<r²>	47.298
(<r²>)^1/2	6.877

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

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

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