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	hartrees
Energy at 0K	-139.960099
Energy at 298.15K	-139.962371
HF Energy	-139.960099
Nuclear repulsion energy	56.872582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2479	2479	0.60
2	A₁	2250	2250	483.09
3	A₁	1086	1086	2.19
4	A₁	764	764	31.12
5	E	2554	2554	38.61
5	E	2554	2554	38.65
6	E	1113	1113	0.00
6	E	1113	1113	0.00
7	E	815	815	4.47
7	E	815	815	4.48
8	E	306	306	5.48
8	E	306	306	5.47

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		1.5162	2.6412	1.2038	1.2038	1.2038
C2	1.5162		1.1250	2.1576	2.1576	2.1576
O3	2.6412	1.1250		3.1632	3.1632	3.1632
H4	1.2038	2.1576	3.1632		2.0196	2.0196
H5	1.2038	2.1576	3.1632	2.0196		2.0196
H6	1.2038	2.1576	3.1632	2.0196	2.0196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.392
C2	B1	H5	104.392	C2	B1	H6	104.392
H4	B1	H5	114.038	H4	B1	H6	114.038
H5	B1	H6	114.038

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

using model chemistry: B1B95/cc-pCVTZ

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	-0.439
2	C	0.361
3	O	-0.091
4	H	0.056
5	H	0.056
6	H	0.056

	x	y	z	Total
	0.000	0.000	1.417	1.417
CHELPG
AIM
ESP

<r²>	47.279
(<r²>)^1/2	6.876

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

using model chemistry: B1B95/cc-pCVTZ

States and conformations

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