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	hartrees
Energy at 0K	-139.860460
Energy at 298.15K
HF Energy	-139.703121
Nuclear repulsion energy	56.446211

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	2510	2397	2.24	169.73	0.00	0.00
2	A₁	2195	2096	357.20	79.93	0.25	0.40
3	A₁	1115	1065	5.51	22.55	0.54	0.70
4	A₁	739	705	31.36	3.39	0.18	0.31
5	E	2587	2471	36.96	95.50	0.75	0.86
5	E	2587	2471	36.96	95.50	0.75	0.86
6	E	1145	1093	0.03	20.07	0.75	0.86
6	E	1145	1093	0.03	20.07	0.75	0.86
7	E	843	805	4.76	0.02	0.75	0.86
7	E	843	805	4.75	0.02	0.75	0.86
8	E	314	300	6.49	0.21	0.75	0.86
8	E	314	300	6.49	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.347
C2	0.000	0.000	0.185
O3	0.000	0.000	1.319
H4	0.000	1.167	-1.644
H5	1.011	-0.584	-1.644
H6	-1.011	-0.584	-1.644

	B1	C2	O3	H4	H5	H6
B1		1.5315	2.6661	1.2044	1.2044	1.2044
C2	1.5315		1.1345	2.1698	2.1698	2.1698
O3	2.6661	1.1345		3.1853	3.1853	3.1853
H4	1.2044	2.1698	3.1853		2.0214	2.0214
H5	1.2044	2.1698	3.1853	2.0214		2.0214
H6	1.2044	2.1698	3.1853	2.0214	2.0214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.309
C2	B1	H5	104.309	C2	B1	H6	104.309
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: B2PLYP/6-31G(2df,p)

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	-0.363
2	C	0.457
3	O	-0.079
4	H	-0.005
5	H	-0.005
6	H	-0.005

	x	y	z	Total
	0.000	0.000	1.742	1.742
CHELPG
AIM
ESP

<r²>	47.751
(<r²>)^1/2	6.910

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

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

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