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	hartrees
Energy at 0K	-83.091084
Energy at 298.15K
HF Energy	-83.002667
Nuclear repulsion energy	40.473351

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	3478	3299	5.81	87.19	0.00	0.01
2	A₁	2509	2381	68.64	109.05	0.03	0.07
3	A₁	1386	1315	131.95	6.66	0.27	0.43
4	A₁	1214	1152	110.80	5.65	0.69	0.82
5	A₁	652	618	14.69	2.69	0.27	0.43
6	A₂	268	254	0.00	0.00	0.75	0.86
7	E	3600	3416	31.20	48.24	0.75	0.86
7	E	3600	3416	31.20	48.24	0.75	0.86
8	E	2573	2441	236.52	47.45	0.75	0.86
8	E	2573	2441	236.53	47.45	0.75	0.86
9	E	1727	1638	31.07	8.72	0.75	0.86
9	E	1727	1638	31.07	8.72	0.75	0.86
10	E	1223	1160	5.00	16.80	0.75	0.86
10	E	1223	1160	5.00	16.80	0.75	0.86
11	E	1087	1032	44.10	13.73	0.75	0.86
11	E	1087	1032	44.11	13.73	0.75	0.86
12	E	652	619	3.11	0.61	0.75	0.86
12	E	652	619	3.11	0.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.936
N2	0.000	0.000	0.729
H3	0.000	-1.170	-1.239
H4	-1.014	0.585	-1.239
H5	1.014	0.585	-1.239
H6	0.000	0.950	1.097
H7	-0.823	-0.475	1.097
H8	0.823	-0.475	1.097

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6652	1.2090	1.2090	1.2090	2.2436	2.2436	2.2436
N2	1.6652		2.2901	2.2901	2.2901	1.0187	1.0187	1.0187
H3	1.2090	2.2901		2.0270	2.0270	3.1547	2.5722	2.5722
H4	1.2090	2.2901	2.0270		2.0270	2.5722	2.5722	3.1547
H5	1.2090	2.2901	2.0270	2.0270		2.5722	3.1547	2.5722
H6	2.2436	1.0187	3.1547	2.5722	2.5722		1.6457	1.6457
H7	2.2436	1.0187	2.5722	2.5722	3.1547	1.6457		1.6457
H8	2.2436	1.0187	2.5722	3.1547	2.5722	1.6457	1.6457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.134	B1	N2	H7	111.134
B1	N2	H8	111.134	N2	B1	H3	104.528
N2	B1	H4	104.528	N2	B1	H5	104.528
H3	B1	H4	113.930	H3	B1	H5	113.930
H4	B1	H5	113.930	H6	N2	H7	107.759
H6	N2	H8	107.759	H7	N2	H8	107.759

All results from a given calculation for BH₃NH₃ (borane ammonia)

using model chemistry: B2PLYP=FULLultrafine/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	-0.035
2	N	-0.811
3	H	-0.092
4	H	-0.092
5	H	-0.092
6	H	0.374
7	H	0.374
8	H	0.374

<r²>	33.045
(<r²>)^1/2	5.748

All results from a given calculation for BH3NH3 (borane ammonia)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for BH₃NH₃ (borane ammonia)