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	hartrees
Energy at 0K	-139.923998
Energy at 298.15K
HF Energy	-139.923998
Nuclear repulsion energy	56.560011

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	2472	2472	0.19	289.48	0.00	0.00
2	A₁	2232	2232	504.72	66.50	0.30	0.46
3	A₁	1071	1071	1.95	14.28	0.38	0.55
4	A₁	768	768	29.96	11.25	0.09	0.17
5	E	2556	2556	39.80	105.66	0.75	0.86
5	E	2556	2556	39.79	105.77	0.75	0.86
6	E	1097	1097	0.00	10.29	0.75	0.86
6	E	1097	1097	0.00	10.30	0.75	0.86
7	E	803	803	4.09	0.48	0.75	0.86
7	E	803	803	4.09	0.48	0.75	0.86
8	E	298	298	4.82	0.37	0.75	0.86
8	E	298	298	4.82	0.37	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	-1.638
H5	1.017	-0.587	-1.638
H6	-1.017	-0.587	-1.638

	B1	C2	O3	H4	H5	H6
B1		1.5212	2.6539	1.2121	1.2121	1.2121
C2	1.5212		1.1327	2.1661	2.1661	2.1661
O3	2.6539	1.1327		3.1777	3.1777	3.1777
H4	1.2121	2.1661	3.1777		2.0348	2.0348
H5	1.2121	2.1661	3.1777	2.0348		2.0348
H6	1.2121	2.1661	3.1777	2.0348	2.0348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.263
C2	B1	H5	104.263	C2	B1	H6	104.263
H4	B1	H5	114.139	H4	B1	H6	114.139
H5	B1	H6	114.139

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

using model chemistry: B1B95/daug-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	-1.994
2	C	0.796
3	O	-0.469
4	H	0.555
5	H	0.555
6	H	0.555

	x	y	z	Total
	0.000	0.000	1.324	1.324
CHELPG
AIM
ESP

<r²>	47.687
(<r²>)^1/2	6.906

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

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

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