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	hartrees
Energy at 0K	-139.955127
Energy at 298.15K
HF Energy	-139.955127
Nuclear repulsion energy	56.847824

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	2486	2378	0.64	243.17	0.00	0.00
2	A₁	2259	2162	521.13	67.24	0.34	0.51
3	A₁	1083	1036	1.12	14.57	0.63	0.77
4	A₁	771	738	31.85	7.69	0.13	0.24
5	E	2564	2454	38.04	108.17	0.75	0.86
5	E	2564	2454	38.04	108.17	0.75	0.86
6	E	1111	1063	0.10	16.83	0.75	0.86
6	E	1111	1063	0.10	16.82	0.75	0.86
7	E	815	779	5.00	0.36	0.75	0.86
7	E	815	779	5.00	0.36	0.75	0.86
8	E	303	290	6.14	0.19	0.75	0.86
8	E	303	290	6.14	0.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.332
C2	0.000	0.000	0.183
O3	0.000	0.000	1.309
H4	0.000	1.166	-1.635
H5	1.010	-0.583	-1.635
H6	-1.010	-0.583	-1.635

	B1	C2	O3	H4	H5	H6
B1		1.5147	2.6409	1.2048	1.2048	1.2048
C2	1.5147		1.1262	2.1592	2.1592	2.1592
O3	2.6409	1.1262		3.1659	3.1659	3.1659
H4	1.2048	2.1592	3.1659		2.0199	2.0199
H5	1.2048	2.1592	3.1659	2.0199		2.0199
H6	1.2048	2.1592	3.1659	2.0199	2.0199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.540
C2	B1	H5	104.540	C2	B1	H6	104.540
H4	B1	H5	113.920	H4	B1	H6	113.920
H5	B1	H6	113.920

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

using model chemistry: B1B95/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	-0.324
2	C	0.406
3	O	-0.130
4	H	0.016
5	H	0.016
6	H	0.016

	x	y	z	Total
	0.000	0.000	1.395	1.395
CHELPG
AIM
ESP

<r²>	47.380
(<r²>)^1/2	6.883

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

using model chemistry: B1B95/TZVP

States and conformations

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