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	hartrees
Energy at 0K	-139.923066
Energy at 298.15K
HF Energy	-139.923066
Nuclear repulsion energy	56.540216

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	2369	0.15	281.95	0.00	0.00
2	A₁	2230	2136	506.11	66.80	0.32	0.48
3	A₁	1072	1027	1.92	14.22	0.38	0.55
4	A₁	770	737	29.86	10.99	0.10	0.18
5	E	2558	2450	39.96	104.03	0.75	0.86
5	E	2558	2450	39.97	104.01	0.75	0.86
6	E	1097	1051	0.01	10.11	0.75	0.86
6	E	1097	1051	0.01	10.11	0.75	0.86
7	E	801	768	4.02	0.57	0.75	0.86
7	E	801	768	4.02	0.57	0.75	0.86
8	E	299	286	4.94	0.38	0.75	0.86
8	E	299	286	4.94	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.339
C2	0.000	0.000	0.182
O3	0.000	0.000	1.315
H4	0.000	1.175	-1.639
H5	1.018	-0.588	-1.639
H6	-1.018	-0.588	-1.639

	B1	C2	O3	H4	H5	H6
B1		1.5217	2.6545	1.2130	1.2130	1.2130
C2	1.5217		1.1329	2.1678	2.1678	2.1678
O3	2.6545	1.1329		3.1795	3.1795	3.1795
H4	1.2130	2.1678	3.1795		2.0359	2.0359
H5	1.2130	2.1678	3.1795	2.0359		2.0359
H6	1.2130	2.1678	3.1795	2.0359	2.0359

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.308
C2	B1	H5	104.308	C2	B1	H6	104.308
H4	B1	H5	114.103	H4	B1	H6	114.103
H5	B1	H6	114.103

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

using model chemistry: B1B95/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	-1.610
2	C	0.339
3	O	-0.211
4	H	0.494
5	H	0.494
6	H	0.494

	x	y	z	Total
	0.000	0.000	1.318	1.318
CHELPG
AIM
ESP

<r²>	47.730
(<r²>)^1/2	6.909

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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