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	hartrees
Energy at 0K	-140.013237
Energy at 298.15K
HF Energy	-140.013237
Nuclear repulsion energy	56.596059

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	2457	2375	1.90	216.44	0.00	0.00
2	A₁	2220	2146	483.50	61.11	0.33	0.49
3	A₁	1087	1051	1.67	17.62	0.60	0.75
4	A₁	751	726	29.29	6.95	0.14	0.25
5	E	2519	2435	42.95	113.83	0.75	0.86
5	E	2519	2435	42.95	113.83	0.75	0.86
6	E	1111	1075	0.05	19.91	0.75	0.86
6	E	1111	1075	0.05	19.91	0.75	0.86
7	E	820	793	3.93	0.12	0.75	0.86
7	E	820	793	3.93	0.12	0.75	0.86
8	E	308	298	6.63	0.33	0.75	0.86
8	E	308	298	6.63	0.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.339
C2	0.000	0.000	0.185
O3	0.000	0.000	1.316
H4	0.000	1.167	-1.647
H5	1.010	-0.583	-1.647
H6	-1.010	-0.583	-1.647

	B1	C2	O3	H4	H5	H6
B1		1.5240	2.6546	1.2066	1.2066	1.2066
C2	1.5240		1.1305	2.1722	2.1722	2.1722
O3	2.6546	1.1305		3.1842	3.1842	3.1842
H4	1.2066	2.1722	3.1842		2.0206	2.0206
H5	1.2066	2.1722	3.1842	2.0206		2.0206
H6	1.2066	2.1722	3.1842	2.0206	2.0206

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.801
C2	B1	H5	104.801	C2	B1	H6	104.801
H4	B1	H5	113.710	H4	B1	H6	113.710
H5	B1	H6	113.710

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

using model chemistry: B3LYP/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	-0.159
2	C	0.280
3	O	-0.110
4	H	-0.004
5	H	-0.004
6	H	-0.004

	x	y	z	Total
	0.000	0.000	1.499	1.499
CHELPG
AIM
ESP

<r²>	47.849
(<r²>)^1/2	6.917

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

using model chemistry: B3LYP/6-311G**

States and conformations

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