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	hartrees
Energy at 0K	-139.985978
Energy at 298.15K
HF Energy	-139.985978
Nuclear repulsion energy	56.581375

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	2476	2389	2.11	165.82	0.00	0.00
2	A₁	2225	2147	433.67	55.97	0.24	0.39
3	A₁	1100	1062	2.08	18.22	0.59	0.74
4	A₁	761	734	28.21	6.66	0.22	0.35
5	E	2544	2455	34.92	95.20	0.75	0.86
5	E	2544	2455	34.92	95.20	0.75	0.86
6	E	1122	1082	0.01	19.87	0.75	0.86
6	E	1122	1082	0.01	19.87	0.75	0.86
7	E	832	803	5.97	0.00	0.75	0.86
7	E	832	803	5.97	0.00	0.75	0.86
8	E	314	303	5.52	0.21	0.75	0.86
8	E	314	303	5.53	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.338
C2	0.000	0.000	0.183
O3	0.000	0.000	1.316
H4	0.000	1.168	-1.644
H5	1.012	-0.584	-1.644
H6	-1.012	-0.584	-1.644

	B1	C2	O3	H4	H5	H6
B1		1.5207	2.6533	1.2080	1.2080	1.2080
C2	1.5207		1.1326	2.1689	2.1689	2.1689
O3	2.6533	1.1326		3.1822	3.1822	3.1822
H4	1.2080	2.1689	3.1822		2.0238	2.0238
H5	1.2080	2.1689	3.1822	2.0238		2.0238
H6	1.2080	2.1689	3.1822	2.0238	2.0238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.703
C2	B1	H5	104.703	C2	B1	H6	104.703
H4	B1	H5	113.789	H4	B1	H6	113.789
H5	B1	H6	113.789

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	-0.353
2	C	0.473
3	O	-0.094
4	H	-0.009
5	H	-0.009
6	H	-0.009

	x	y	z	Total
	0.000	0.000	1.481	1.481
CHELPG
AIM
ESP

<r²>	47.454
(<r²>)^1/2	6.889

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

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