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	hartrees
Energy at 0K	-139.912211
Energy at 298.15K
HF Energy	-139.743017
Nuclear repulsion energy	56.499423

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	2488	2488	1.35	294.38	0.00	0.00
2	A₁	2173	2173	404.72	100.79	0.27	0.42
3	A₁	1105	1105	6.90	21.66	0.32	0.48
4	A₁	731	731	33.01	5.94	0.07	0.12
5	E	2558	2558	48.03	107.74	0.75	0.86
5	E	2558	2558	48.04	107.76	0.75	0.86
6	E	1136	1136	0.04	9.92	0.75	0.86
6	E	1136	1136	0.04	9.91	0.75	0.86
7	E	831	831	2.86	0.78	0.75	0.86
7	E	831	831	2.86	0.78	0.75	0.86
8	E	306	306	6.03	0.57	0.75	0.86
8	E	306	306	6.03	0.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.346
C2	0.000	0.000	0.186
O3	0.000	0.000	1.318
H4	0.000	1.166	-1.644
H5	1.009	-0.583	-1.644
H6	-1.009	-0.583	-1.644

	B1	C2	O3	H4	H5	H6
B1		1.5318	2.6645	1.2030	1.2030	1.2030
C2	1.5318		1.1326	2.1692	2.1692	2.1692
O3	2.6645	1.1326		3.1831	3.1831	3.1831
H4	1.2030	2.1692	3.1831		2.0190	2.0190
H5	1.2030	2.1692	3.1831	2.0190		2.0190
H6	1.2030	2.1692	3.1831	2.0190	2.0190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.321
C2	B1	H5	104.321	C2	B1	H6	104.321
H4	B1	H5	114.093	H4	B1	H6	114.093
H5	B1	H6	114.093

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

using model chemistry: B2PLYP/daug-cc-pVTZ

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	1.031
2	C	0.269
3	O	-0.685
4	H	-0.205
5	H	-0.205
6	H	-0.205

	x	y	z	Total
	0.000	0.000	1.605	1.605
CHELPG
AIM
ESP

<r²>	48.013
(<r²>)^1/2	6.929

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

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

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