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	hartrees
Energy at 0K	-83.118602
Energy at 298.15K	-83.125438
HF Energy	-83.118602
Nuclear repulsion energy	40.619891

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	3487	3355	1.46	129.61	0.00	0.01
2	A₁	2434	2342	55.41	259.01	0.02	0.03
3	A₁	1314	1265	121.63	2.11	0.30	0.46
4	A₁	1172	1127	112.59	1.32	0.13	0.22
5	A₁	682	656	8.90	5.11	0.33	0.49
6	A₂	265	255	0.00	0.00	0.75	0.86
7	E	3606	3470	34.96	38.44	0.75	0.86
7	E	3606	3470	34.96	38.44	0.75	0.86
8	E	2498	2404	253.15	66.58	0.75	0.86
8	E	2498	2404	253.15	66.62	0.75	0.86
9	E	1644	1582	26.46	3.28	0.75	0.86
9	E	1644	1582	26.46	3.28	0.75	0.86
10	E	1169	1124	3.37	4.64	0.75	0.86
10	E	1169	1124	3.37	4.63	0.75	0.86
11	E	1060	1020	29.02	1.00	0.75	0.86
11	E	1060	1020	29.02	1.01	0.75	0.86
12	E	645	620	1.47	0.29	0.75	0.86
12	E	645	620	1.46	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.921
N2	0.000	0.000	0.722
H3	0.000	-1.179	-1.238
H4	-1.021	0.589	-1.238
H5	1.021	0.589	-1.238
H6	0.000	0.949	1.088
H7	-0.822	-0.475	1.088
H8	0.822	-0.475	1.088

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6426	1.2205	1.2205	1.2205	2.2217	2.2217	2.2217
N2	1.6426		2.2868	2.2868	2.2868	1.0173	1.0173	1.0173
H3	1.2205	2.2868		2.0415	2.0415	3.1523	2.5653	2.5653
H4	1.2205	2.2868	2.0415		2.0415	2.5653	2.5653	3.1523
H5	1.2205	2.2868	2.0415	2.0415		2.5653	3.1523	2.5653
H6	2.2217	1.0173	3.1523	2.5653	2.5653		1.6438	1.6438
H7	2.2217	1.0173	2.5653	2.5653	3.1523	1.6438		1.6438
H8	2.2217	1.0173	2.5653	3.1523	2.5653	1.6438	1.6438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.101	B1	N2	H7	111.101
B1	N2	H8	111.101	N2	B1	H3	105.054
N2	B1	H4	105.054	N2	B1	H5	105.054
H3	B1	H4	113.504	H3	B1	H5	113.504
H4	B1	H5	113.504	H6	N2	H7	107.793
H6	N2	H8	107.793	H7	N2	H8	107.793

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

using model chemistry: HSEh1PBE/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	-1.966
2	N	0.053
3	H	0.582
4	H	0.582
5	H	0.582
6	H	0.056
7	H	0.056
8	H	0.056

	x	y	z	Total
	0.000	0.000	5.325	5.325
CHELPG
AIM
ESP

<r²>	33.157
(<r²>)^1/2	5.758

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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