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	hartrees
Energy at 0K	-83.238842
Energy at 298.15K	-83.245705
HF Energy	-83.238842
Nuclear repulsion energy	40.537490

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	3471	3354	2.11	93.01	0.00	0.00
2	A₁	2432	2350	67.53	152.55	0.03	0.07
3	A₁	1384	1337	118.75	5.98	0.35	0.51
4	A₁	1183	1144	115.38	1.98	0.65	0.79
5	A₁	645	624	12.58	2.88	0.38	0.55
6	A₂	284	274	0.00	0.00	0.75	0.86
7	E	3570	3450	21.89	48.82	0.75	0.86
7	E	3570	3450	21.89	48.82	0.75	0.86
8	E	2483	2399	260.52	67.91	0.75	0.86
8	E	2483	2399	260.52	67.91	0.75	0.86
9	E	1728	1670	32.65	6.83	0.75	0.86
9	E	1728	1670	32.65	6.83	0.75	0.86
10	E	1185	1145	2.86	16.75	0.75	0.86
10	E	1185	1145	2.86	16.75	0.75	0.86
11	E	1080	1044	42.52	10.86	0.75	0.86
11	E	1080	1044	42.52	10.86	0.75	0.86
12	E	663	640	1.35	1.18	0.75	0.86
12	E	663	640	1.35	1.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.931
N2	0.000	0.000	0.729
H3	0.000	-1.169	-1.243
H4	-1.012	0.585	-1.243
H5	1.012	0.585	-1.243
H6	0.000	0.948	1.094
H7	-0.821	-0.474	1.094
H8	0.821	-0.474	1.094

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6597	1.2100	1.2100	1.2100	2.2365	2.2365	2.2365
N2	1.6597		2.2920	2.2920	2.2920	1.0165	1.0165	1.0165
H3	1.2100	2.2920		2.0249	2.0249	3.1538	2.5730	2.5730
H4	1.2100	2.2920	2.0249		2.0249	2.5730	2.5730	3.1538
H5	1.2100	2.2920	2.0249	2.0249		2.5730	3.1538	2.5730
H6	2.2365	1.0165	3.1538	2.5730	2.5730		1.6427	1.6427
H7	2.2365	1.0165	2.5730	2.5730	3.1538	1.6427		1.6427
H8	2.2365	1.0165	2.5730	3.1538	2.5730	1.6427	1.6427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.090	B1	N2	H7	111.090
B1	N2	H8	111.090	N2	B1	H3	104.933
N2	B1	H4	104.933	N2	B1	H5	104.933
H3	B1	H4	113.603	H3	B1	H5	113.603
H4	B1	H5	113.603	H6	N2	H7	107.805
H6	N2	H8	107.805	H7	N2	H8	107.805

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

using model chemistry: B3LYPultrafine/6-311G*

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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Number	Element	Mulliken
1	B	-0.207
2	N	-0.860
3	H	-0.028
4	H	-0.028
5	H	-0.028
6	H	0.384
7	H	0.384
8	H	0.384

<r²>	33.379
(<r²>)^1/2	5.777

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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