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	hartrees
Energy at 0K	-140.039714
Energy at 298.15K
HF Energy	-140.039714
Nuclear repulsion energy	56.735908

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	2462	2385	1.17	281.64	0.00	0.00
2	A₁	2211	2142	493.73	72.15	0.27	0.43
3	A₁	1094	1060	2.39	17.04	0.35	0.52
4	A₁	753	730	30.32	10.00	0.09	0.17
5	E	2523	2444	41.69	107.12	0.75	0.86
5	E	2523	2444	41.69	107.09	0.75	0.86
6	E	1116	1081	0.00	9.68	0.75	0.86
6	E	1116	1081	0.00	9.67	0.75	0.86
7	E	823	798	3.96	0.50	0.75	0.86
7	E	823	798	3.96	0.50	0.75	0.86
8	E	306	297	5.29	0.45	0.75	0.86
8	E	306	297	5.29	0.45	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	1.312
H4	0.000	1.165	-1.643
H5	1.009	-0.582	-1.643
H6	-1.009	-0.582	-1.643

	B1	C2	O3	H4	H5	H6
B1		1.5196	2.6473	1.2047	1.2047	1.2047
C2	1.5196		1.1277	2.1670	2.1670	2.1670
O3	2.6473	1.1277		3.1763	3.1763	3.1763
H4	1.2047	2.1670	3.1763		2.0174	2.0174
H5	1.2047	2.1670	3.1763	2.0174		2.0174
H6	1.2047	2.1670	3.1763	2.0174	2.0174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.799
C2	B1	H5	104.799	C2	B1	H6	104.799
H4	B1	H5	113.711	H4	B1	H6	113.711
H5	B1	H6	113.711

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	0.840
2	C	0.384
3	O	-0.458
4	H	-0.255
5	H	-0.255
6	H	-0.255

	x	y	z	Total
	0.000	0.000	1.357	1.357
CHELPG
AIM
ESP

<r²>	47.639
(<r²>)^1/2	6.902

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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