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	hartrees
Energy at 0K	-83.229897
Energy at 298.15K	-83.236705
HF Energy	-83.229897
Nuclear repulsion energy	40.454194

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	3449	3347	1.18	131.10	0.00	0.01
2	A₁	2432	2360	56.45	254.26	0.02	0.03
3	A₁	1314	1275	117.96	2.17	0.28	0.44
4	A₁	1181	1146	128.07	1.44	0.14	0.25
5	A₁	642	623	12.34	5.20	0.36	0.53
6	A₂	259	251	0.00	0.00	0.75	0.86
7	E	3560	3454	30.86	40.01	0.75	0.86
7	E	3560	3454	30.86	40.01	0.75	0.86
8	E	2485	2411	261.91	68.06	0.75	0.86
8	E	2485	2411	261.91	68.04	0.75	0.86
9	E	1643	1594	25.59	3.37	0.75	0.86
9	E	1643	1594	25.59	3.37	0.75	0.86
10	E	1179	1144	5.85	4.33	0.75	0.86
10	E	1179	1144	5.85	4.33	0.75	0.86
11	E	1057	1025	28.47	1.21	0.75	0.86
11	E	1057	1025	28.47	1.21	0.75	0.86
12	E	643	624	1.42	0.28	0.75	0.86
12	E	643	624	1.42	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.931
N2	0.000	0.000	0.728
H3	0.000	-1.177	-1.242
H4	-1.020	0.589	-1.242
H5	1.020	0.589	-1.242
H6	0.000	0.950	1.096
H7	-0.823	-0.475	1.096
H8	0.823	-0.475	1.096

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6585	1.2179	1.2179	1.2179	2.2383	2.2383	2.2383
N2	1.6585		2.2950	2.2950	2.2950	1.0192	1.0192	1.0192
H3	1.2179	2.2950		2.0393	2.0393	3.1613	2.5762	2.5762
H4	1.2179	2.2950	2.0393		2.0393	2.5762	2.5762	3.1613
H5	1.2179	2.2950	2.0393	2.0393		2.5762	3.1613	2.5762
H6	2.2383	1.0192	3.1613	2.5762	2.5762		1.6463	1.6463
H7	2.2383	1.0192	2.5762	2.5762	3.1613	1.6463		1.6463
H8	2.2383	1.0192	2.5762	3.1613	2.5762	1.6463	1.6463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.167	B1	N2	H7	111.167
B1	N2	H8	111.167	N2	B1	H3	104.817
N2	B1	H4	104.817	N2	B1	H5	104.817
H3	B1	H4	113.697	H3	B1	H5	113.697
H4	B1	H5	113.697	H6	N2	H7	107.724
H6	N2	H8	107.724	H7	N2	H8	107.724

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

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	B	-2.627
2	N	0.176
3	H	0.809
4	H	0.809
5	H	0.809
6	H	0.008
7	H	0.008
8	H	0.008

	x	y	z	Total
	0.000	0.000	5.284	5.284
CHELPG
AIM
ESP

<r²>	33.496
(<r²>)^1/2	5.788

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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