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	hartrees
Energy at 0K	-139.815461
Energy at 298.15K
HF Energy	-139.815461
Nuclear repulsion energy	56.499735

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	2460	2460	0.05	287.98	0.00	0.00
2	A₁	2227	2227	507.57	64.52	0.31	0.47
3	A₁	1068	1068	0.86	13.38	0.40	0.57
4	A₁	778	778	30.02	12.83	0.10	0.18
5	E	2546	2546	35.50	105.22	0.75	0.86
5	E	2546	2546	35.50	105.31	0.75	0.86
6	E	1090	1090	0.03	10.02	0.75	0.86
6	E	1090	1090	0.03	10.03	0.75	0.86
7	E	800	800	4.97	0.51	0.75	0.86
7	E	800	800	4.97	0.51	0.75	0.86
8	E	296	296	4.27	0.42	0.75	0.86
8	E	296	296	4.27	0.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.338
C2	0.000	0.000	0.181
O3	0.000	0.000	1.316
H4	0.000	1.178	-1.640
H5	1.020	-0.589	-1.640
H6	-1.020	-0.589	-1.640

	B1	C2	O3	H4	H5	H6
B1		1.5189	2.6537	1.2162	1.2162	1.2162
C2	1.5189		1.1348	2.1689	2.1689	2.1689
O3	2.6537	1.1348		3.1819	3.1819	3.1819
H4	1.2162	2.1689	3.1819		2.0406	2.0406
H5	1.2162	2.1689	3.1819	2.0406		2.0406
H6	1.2162	2.1689	3.1819	2.0406	2.0406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.379
C2	B1	H5	104.379	C2	B1	H6	104.379
H4	B1	H5	114.047	H4	B1	H6	114.047
H5	B1	H6	114.047

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

using model chemistry: PBE1PBE/daug-cc-pVDZ

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	-1.834
2	C	0.802
3	O	-0.520
4	H	0.517
5	H	0.517
6	H	0.517

	x	y	z	Total
	0.000	0.000	1.303	1.303
CHELPG
AIM
ESP

<r²>	47.748
(<r²>)^1/2	6.910

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

using model chemistry: PBE1PBE/daug-cc-pVDZ

States and conformations

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