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	hartrees
Energy at 0K	-139.940805
Energy at 298.15K
HF Energy	-139.940805
Nuclear repulsion energy	56.761779

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	2471	2369	1.29	208.19	0.00	0.00
2	A₁	2259	2165	500.24	61.54	0.35	0.52
3	A₁	1078	1034	1.63	15.82	0.62	0.77
4	A₁	766	735	30.00	6.66	0.14	0.25
5	E	2549	2444	42.07	110.67	0.75	0.86
5	E	2549	2444	42.07	110.68	0.75	0.86
6	E	1112	1066	0.04	20.01	0.75	0.86
6	E	1112	1066	0.04	20.01	0.75	0.86
7	E	821	787	3.76	0.11	0.75	0.86
7	E	821	787	3.76	0.11	0.75	0.86
8	E	309	296	7.06	0.32	0.75	0.86
8	E	309	296	7.06	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.335
C2	0.000	0.000	0.184
O3	0.000	0.000	1.311
H4	0.000	1.168	-1.638
H5	1.011	-0.584	-1.638
H6	-1.011	-0.584	-1.638

	B1	C2	O3	H4	H5	H6
B1		1.5196	2.6461	1.2065	1.2065	1.2065
C2	1.5196		1.1265	2.1647	2.1647	2.1647
O3	2.6461	1.1265		3.1720	3.1720	3.1720
H4	1.2065	2.1647	3.1720		2.0228	2.0228
H5	1.2065	2.1647	3.1720	2.0228		2.0228
H6	1.2065	2.1647	3.1720	2.0228	2.0228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.546
C2	B1	H5	104.546	C2	B1	H6	104.546
H4	B1	H5	113.915	H4	B1	H6	113.915
H5	B1	H6	113.915

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

using model chemistry: B1B95/6-311G*

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	-0.403
2	C	0.293
3	O	-0.119
4	H	0.077
5	H	0.077
6	H	0.077

	x	y	z	Total
	0.000	0.000	1.526	1.526
CHELPG
AIM
ESP

<r²>	47.539
(<r²>)^1/2	6.895

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

using model chemistry: B1B95/6-311G*

States and conformations

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