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	hartrees
Energy at 0K	-83.119258
Energy at 298.15K	-83.126026
HF Energy	-83.119258
Nuclear repulsion energy	40.491714

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	3374	3374	0.06	153.18	0.01	0.02
2	A₁	2391	2391	50.27	280.03	0.02	0.03
3	A₁	1287	1287	93.64	4.44	0.29	0.45
4	A₁	1144	1144	113.15	2.13	0.18	0.30
5	A₁	670	670	6.63	4.59	0.34	0.51
6	A₂	256	256	0.00	0.00	0.75	0.86
7	E	3474	3474	28.69	44.62	0.75	0.86
7	E	3474	3474	28.69	44.56	0.75	0.86
8	E	2447	2447	230.68	72.31	0.75	0.86
8	E	2447	2447	230.68	72.22	0.75	0.86
9	E	1616	1616	25.18	3.86	0.75	0.86
9	E	1616	1616	25.18	3.85	0.75	0.86
10	E	1141	1141	2.15	3.83	0.75	0.86
10	E	1141	1141	2.15	3.81	0.75	0.86
11	E	1035	1035	25.76	0.96	0.75	0.86
11	E	1035	1035	25.76	0.98	0.75	0.86
12	E	629	629	1.63	0.32	0.75	0.86
12	E	629	629	1.63	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.925
N2	0.000	0.000	0.725
H3	0.000	-1.175	-1.243
H4	-1.017	0.587	-1.243
H5	1.017	0.587	-1.243
H6	0.000	0.954	1.094
H7	-0.826	-0.477	1.094
H8	0.826	-0.477	1.094

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6496	1.2170	1.2170	1.2170	2.2332	2.2332	2.2332
N2	1.6496		2.2920	2.2920	2.2920	1.0230	1.0230	1.0230
H3	1.2170	2.2920		2.0344	2.0344	3.1616	2.5757	2.5757
H4	1.2170	2.2920	2.0344		2.0344	2.5757	2.5757	3.1616
H5	1.2170	2.2920	2.0344	2.0344		2.5757	3.1616	2.5757
H6	2.2332	1.0230	3.1616	2.5757	2.5757		1.6523	1.6523
H7	2.2332	1.0230	2.5757	2.5757	3.1616	1.6523		1.6523
H8	2.2332	1.0230	2.5757	3.1616	2.5757	1.6523	1.6523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.180	B1	N2	H7	111.180
B1	N2	H8	111.180	N2	B1	H3	105.174
N2	B1	H4	105.174	N2	B1	H5	105.174
H3	B1	H4	113.405	H3	B1	H5	113.405
H4	B1	H5	113.405	H6	N2	H7	107.710
H6	N2	H8	107.710	H7	N2	H8	107.710

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

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

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	0.146
2	N	0.427
3	H	-0.278
4	H	-0.278
5	H	-0.278
6	H	0.087
7	H	0.087
8	H	0.087

	x	y	z	Total
	0.000	0.000	5.288	5.288
CHELPG
AIM
ESP

<r²>	33.375
(<r²>)^1/2	5.777

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

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

States and conformations

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