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	hartrees
Energy at 0K	-139.965359
Energy at 298.15K
HF Energy	-139.965359
Nuclear repulsion energy	56.762838

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	2462	2462	0.21	280.69	0.00	0.00
2	A₁	2220	2220	499.68	64.97	0.29	0.45
3	A₁	1080	1080	0.82	13.87	0.39	0.56
4	A₁	774	774	30.51	12.63	0.10	0.19
5	E	2536	2536	35.09	103.70	0.75	0.86
5	E	2536	2536	35.09	103.68	0.75	0.86
6	E	1102	1102	0.02	9.34	0.75	0.86
6	E	1102	1102	0.02	9.36	0.75	0.86
7	E	810	810	4.90	0.48	0.75	0.86
7	E	810	810	4.90	0.49	0.75	0.86
8	E	301	301	4.28	0.43	0.75	0.86
8	E	301	301	4.28	0.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.332
C2	0.000	0.000	0.181
O3	0.000	0.000	1.311
H4	0.000	1.168	-1.637
H5	1.012	-0.584	-1.637
H6	-1.012	-0.584	-1.637

	B1	C2	O3	H4	H5	H6
B1		1.5130	2.6424	1.2077	1.2077	1.2077
C2	1.5130		1.1294	2.1613	2.1613	2.1613
O3	2.6424	1.1294		3.1708	3.1708	3.1708
H4	1.2077	2.1613	3.1708		2.0239	2.0239
H5	1.2077	2.1613	3.1708	2.0239		2.0239
H6	1.2077	2.1613	3.1708	2.0239	2.0239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.639
C2	B1	H5	104.639	C2	B1	H6	104.639
H4	B1	H5	113.841	H4	B1	H6	113.841
H5	B1	H6	113.841

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

using model chemistry: B3PW91/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	0.853
2	C	0.395
3	O	-0.773
4	H	-0.158
5	H	-0.158
6	H	-0.158

	x	y	z	Total
	0.000	0.000	1.305	1.305
CHELPG
AIM
ESP

<r²>	47.365
(<r²>)^1/2	6.882

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

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

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