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	hartrees
Energy at 0K	-139.142412
Energy at 298.15K
HF Energy	-139.142412
Nuclear repulsion energy	56.005706

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	2596	2332	26.50	161.04	0.01	0.01
2	A₁	2479	2227	347.84	68.85	0.24	0.38
3	A₁	1222	1098	74.74	13.51	0.62	0.77
4	A₁	542	487	3.87	0.73	0.49	0.66
5	E	2664	2393	122.34	78.11	0.75	0.86
5	E	2664	2393	122.34	78.11	0.75	0.86
6	E	1253	1126	2.21	22.36	0.75	0.86
6	E	1253	1126	2.21	22.36	0.75	0.86
7	E	947	851	0.16	1.19	0.75	0.86
7	E	947	851	0.16	1.19	0.75	0.86
8	E	327	294	27.18	0.92	0.75	0.86
8	E	327	293	27.18	0.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.401
C2	0.000	0.000	0.226
O3	0.000	0.000	1.334
H4	0.000	1.172	-1.672
H5	1.015	-0.586	-1.672
H6	-1.015	-0.586	-1.672

	B1	C2	O3	H4	H5	H6
B1		1.6271	2.7352	1.2028	1.2028	1.2028
C2	1.6271		1.1081	2.2305	2.2305	2.2305
O3	2.7352	1.1081		3.2263	3.2263	3.2263
H4	1.2028	2.2305	3.2263		2.0300	2.0300
H5	1.2028	2.2305	3.2263	2.0300		2.0300
H6	1.2028	2.2305	3.2263	2.0300	2.0300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	103.004
C2	B1	H5	103.004	C2	B1	H6	103.004
H4	B1	H5	115.091	H4	B1	H6	115.091
H5	B1	H6	115.091

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

using model chemistry: HF/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	-0.094
2	C	0.509
3	O	-0.278
4	H	-0.046
5	H	-0.046
6	H	-0.046

	x	y	z	Total
	0.000	0.000	2.137	2.137
CHELPG
AIM
ESP

<r²>	49.858
(<r²>)^1/2	7.061

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

using model chemistry: HF/6-31G*

States and conformations

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