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	hartrees
Energy at 0K	-83.195474
Energy at 298.15K	-83.202330
HF Energy	-83.195474
Nuclear repulsion energy	40.727161

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	3498	3498	4.19	110.47	0.00	0.00
2	A₁	2492	2492	53.24	231.21	0.01	0.03
3	A₁	1329	1329	132.08	1.07	0.35	0.52
4	A₁	1204	1204	128.78	1.24	0.20	0.34
5	A₁	685	685	10.73	4.65	0.34	0.51
6	A₂	265	265	0.00	0.00	0.75	0.86
7	E	3606	3606	44.27	33.59	0.75	0.86
7	E	3606	3606	44.05	33.73	0.75	0.86
8	E	2542	2542	248.61	63.17	0.75	0.86
8	E	2542	2542	248.35	63.14	0.75	0.86
9	E	1663	1663	27.53	3.50	0.75	0.86
9	E	1663	1663	27.58	3.51	0.75	0.86
10	E	1207	1207	3.11	3.64	0.75	0.86
10	E	1207	1207	3.15	3.64	0.75	0.86
11	E	1075	1075	27.20	1.41	0.75	0.86
11	E	1075	1075	27.35	1.38	0.75	0.86
12	E	651	651	1.98	0.30	0.75	0.86
12	E	651	651	1.91	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.924
N2	0.000	0.000	0.724
H3	0.000	-1.164	-1.234
H4	-1.008	0.582	-1.234
H5	1.008	0.582	-1.234
H6	0.000	0.948	1.085
H7	-0.821	-0.474	1.085
H8	0.821	-0.474	1.085

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6483	1.2044	1.2044	1.2044	2.2223	2.2223	2.2223
N2	1.6483		2.2781	2.2781	2.2781	1.0150	1.0150	1.0150
H3	1.2044	2.2781		2.0159	2.0159	3.1374	2.5557	2.5557
H4	1.2044	2.2781	2.0159		2.0159	2.5557	2.5557	3.1374
H5	1.2044	2.2781	2.0159	2.0159		2.5557	3.1374	2.5557
H6	2.2223	1.0150	3.1374	2.5557	2.5557		1.6428	1.6428
H7	2.2223	1.0150	2.5557	2.5557	3.1374	1.6428		1.6428
H8	2.2223	1.0150	2.5557	3.1374	2.5557	1.6428	1.6428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.860	B1	N2	H7	110.860
B1	N2	H8	110.860	N2	B1	H3	104.915
N2	B1	H4	104.915	N2	B1	H5	104.915
H3	B1	H4	113.617	H3	B1	H5	113.617
H4	B1	H5	113.617	H6	N2	H7	108.048
H6	N2	H8	108.048	H7	N2	H8	108.048

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

using model chemistry: M06-2X/6-311+G(3df,2p)

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	-0.471
2	N	-0.469
3	H	0.054
4	H	0.054
5	H	0.054
6	H	0.259
7	H	0.259
8	H	0.259

	x	y	z	Total
	0.000	0.000	5.228	5.228
CHELPG
AIM
ESP

	x	y	z
x	4.457	0.000	0.000
y	0.000	4.457	-0.002
z	0.000	-0.002	4.778

<r²>	32.990
(<r²>)^1/2	5.744

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

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

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