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	hartrees
Energy at 0K	-139.811811
Energy at 298.15K
HF Energy	-139.811811
Nuclear repulsion energy	56.470075

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	2375	0.42	173.55	0.00	0.00
2	A₁	2250	2147	473.18	56.20	0.29	0.45
3	A₁	1082	1032	0.19	17.95	0.68	0.81
4	A₁	777	742	28.59	7.19	0.24	0.39
5	E	2570	2452	32.84	95.74	0.75	0.86
5	E	2570	2452	32.84	95.74	0.75	0.86
6	E	1109	1058	0.28	23.19	0.75	0.86
6	E	1109	1058	0.28	23.19	0.75	0.86
7	E	813	775	5.33	0.02	0.75	0.86
7	E	813	775	5.33	0.02	0.75	0.86
8	E	298	284	7.38	0.45	0.75	0.86
8	E	298	284	7.38	0.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.339
C2	0.000	0.000	0.181
O3	0.000	0.000	1.318
H4	0.000	1.171	-1.645
H5	1.014	-0.585	-1.645
H6	-1.014	-0.585	-1.645

	B1	C2	O3	H4	H5	H6
B1		1.5194	2.6568	1.2100	1.2100	1.2100
C2	1.5194		1.1374	2.1684	2.1684	2.1684
O3	2.6568	1.1374		3.1856	3.1856	3.1856
H4	1.2100	2.1684	3.1856		2.0278	2.0278
H5	1.2100	2.1684	3.1856	2.0278		2.0278
H6	1.2100	2.1684	3.1856	2.0278	2.0278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.642
C2	B1	H5	104.642	C2	B1	H6	104.642
H4	B1	H5	113.838	H4	B1	H6	113.838
H5	B1	H6	113.838

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

using model chemistry: HSEh1PBE/6-31G**

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	-0.232
2	C	0.468
3	O	-0.239
4	H	0.001
5	H	0.001
6	H	0.001

	x	y	z	Total
	0.000	0.000	1.442	1.442
CHELPG
AIM
ESP

<r²>	47.579
(<r²>)^1/2	6.898

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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