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	hartrees
Energy at 0K	-139.846850
Energy at 298.15K
HF Energy	-139.846850
Nuclear repulsion energy	56.430670

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	2412	2396	0.00	243.54	0.00	0.00
2	A₁	2134	2119	465.14	46.75	0.36	0.53
3	A₁	1039	1031	0.70	11.02	0.67	0.80
4	A₁	793	787	22.71	18.78	0.18	0.30
5	E	2481	2464	22.81	106.57	0.75	0.86
5	E	2481	2464	22.81	106.58	0.75	0.86
6	E	1054	1047	0.22	14.42	0.75	0.86
6	E	1054	1047	0.22	14.41	0.75	0.86
7	E	774	769	5.56	0.08	0.75	0.86
7	E	774	769	5.56	0.08	0.75	0.86
8	E	289	287	2.38	0.21	0.75	0.86
8	E	289	287	2.38	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.330
C2	0.000	0.000	0.174
O3	0.000	0.000	1.319
H4	0.000	1.172	-1.650
H5	1.015	-0.586	-1.650
H6	-1.015	-0.586	-1.650

	B1	C2	O3	H4	H5	H6
B1		1.5041	2.6484	1.2152	1.2152	1.2152
C2	1.5041		1.1443	2.1683	2.1683	2.1683
O3	2.6484	1.1443		3.1915	3.1915	3.1915
H4	1.2152	2.1683	3.1915		2.0305	2.0305
H5	1.2152	2.1683	3.1915	2.0305		2.0305
H6	1.2152	2.1683	3.1915	2.0305	2.0305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.266
C2	B1	H5	105.266	C2	B1	H6	105.266
H4	B1	H5	113.329	H4	B1	H6	113.329
H5	B1	H6	113.329

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

using model chemistry: PBEPBEultrafine/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	-0.409
2	C	0.283
3	O	-0.010
4	H	0.045
5	H	0.045
6	H	0.045

	x	y	z	Total
	0.000	0.000	1.166	1.166
CHELPG
AIM
ESP

<r²>	47.623
(<r²>)^1/2	6.901

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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