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	hartrees
Energy at 0K	-139.190151
Energy at 298.15K
HF Energy	-139.190151
Nuclear repulsion energy	56.346506

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	2552	2319	28.82	228.87	0.01	0.01
2	A₁	2481	2254	379.15	78.26	0.24	0.38
3	A₁	1215	1104	71.58	8.94	0.51	0.67
4	A₁	548	498	5.76	0.48	0.72	0.84
5	E	2616	2377	132.38	88.71	0.75	0.86
5	E	2616	2377	132.38	88.71	0.75	0.86
6	E	1241	1128	1.88	15.74	0.75	0.86
6	E	1241	1128	1.88	15.74	0.75	0.86
7	E	939	853	0.02	0.13	0.75	0.86
7	E	939	853	0.02	0.13	0.75	0.86
8	E	325	296	22.33	0.30	0.75	0.86
8	E	325	296	22.33	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.391
C2	0.000	0.000	0.225
O3	0.000	0.000	1.324
H4	0.000	1.172	-1.664
H5	1.015	-0.586	-1.664
H6	-1.015	-0.586	-1.664

	B1	C2	O3	H4	H5	H6
B1		1.6161	2.7154	1.2031	1.2031	1.2031
C2	1.6161		1.0993	2.2228	2.2228	2.2228
O3	2.7154	1.0993		3.2097	3.2097	3.2097
H4	1.2031	2.2228	3.2097		2.0295	2.0295
H5	1.2031	2.2228	3.2097	2.0295		2.0295
H6	1.2031	2.2228	3.2097	2.0295	2.0295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	103.105
C2	B1	H5	103.105	C2	B1	H6	103.105
H4	B1	H5	115.017	H4	B1	H6	115.017
H5	B1	H6	115.017

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

using model chemistry: HF/TZVP

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	-0.130
2	C	0.499
3	O	-0.201
4	H	-0.056
5	H	-0.056
6	H	-0.056

	x	y	z	Total
	0.000	0.000	2.076	2.076
CHELPG
AIM
ESP

<r²>	49.499
(<r²>)^1/2	7.036

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

using model chemistry: HF/TZVP

States and conformations

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