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	hartrees
Energy at 0K	-139.848188
Energy at 298.15K
HF Energy	-139.704325
Nuclear repulsion energy	56.057690

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	2474	2474	1.36	292.34	0.00	0.00
2	A₁	2151	2151	399.82	103.26	0.28	0.44
3	A₁	1091	1091	7.74	23.43	0.31	0.48
4	A₁	723	723	30.66	5.43	0.06	0.12
5	E	2549	2549	51.07	110.04	0.75	0.86
5	E	2549	2549	51.07	110.36	0.75	0.86
6	E	1121	1121	0.04	10.78	0.75	0.86
6	E	1121	1121	0.04	10.80	0.75	0.86
7	E	821	821	2.25	0.87	0.75	0.86
7	E	821	821	2.25	0.87	0.75	0.86
8	E	301	301	6.21	0.55	0.75	0.86
8	E	301	301	6.21	0.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.357
C2	0.000	0.000	0.187
O3	0.000	0.000	1.328
H4	0.000	1.177	-1.655
H5	1.020	-0.589	-1.655
H6	-1.020	-0.589	-1.655

	B1	C2	O3	H4	H5	H6
B1		1.5443	2.6852	1.2144	1.2144	1.2144
C2	1.5443		1.1409	2.1866	2.1866	2.1866
O3	2.6852	1.1409		3.2073	3.2073	3.2073
H4	1.2144	2.1866	3.2073		2.0390	2.0390
H5	1.2144	2.1866	3.2073	2.0390		2.0390
H6	1.2144	2.1866	3.2073	2.0390	2.0390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.220
C2	B1	H5	104.220	C2	B1	H6	104.220
H4	B1	H5	114.173	H4	B1	H6	114.173
H5	B1	H6	114.173

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

using model chemistry: B2PLYP/aug-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	-1.609
2	C	0.310
3	O	-0.183
4	H	0.494
5	H	0.494
6	H	0.494

	x	y	z	Total
	0.000	0.000	1.609	1.609
CHELPG
AIM
ESP

<r²>	48.693
(<r²>)^1/2	6.978

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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