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	hartrees
Energy at 0K	-83.197304
Energy at 298.15K	-83.204043
HF Energy	-83.197304
Nuclear repulsion energy	40.282374

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	3350	3350	0.03	152.21	0.01	0.01
2	A₁	2400	2400	52.90	278.95	0.02	0.03
3	A₁	1300	1300	91.25	3.79	0.27	0.42
4	A₁	1164	1164	136.44	2.32	0.20	0.34
5	A₁	613	613	11.70	4.91	0.39	0.57
6	A₂	249	249	0.00	0.00	0.75	0.86
7	E	3442	3442	23.93	45.44	0.75	0.86
7	E	3442	3442	23.93	45.45	0.75	0.86
8	E	2445	2445	248.85	74.19	0.75	0.86
8	E	2445	2445	248.86	74.19	0.75	0.86
9	E	1630	1630	24.13	3.87	0.75	0.86
9	E	1630	1630	24.13	3.87	0.75	0.86
10	E	1163	1163	5.23	3.45	0.75	0.86
10	E	1163	1163	5.23	3.44	0.75	0.86
11	E	1036	1036	25.75	1.23	0.75	0.86
11	E	1036	1036	25.75	1.24	0.75	0.86
12	E	631	631	1.57	0.33	0.75	0.86
12	E	631	631	1.57	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.941
N2	0.000	0.000	0.734
H3	0.000	-1.172	-1.250
H4	-1.015	0.586	-1.250
H5	1.015	0.586	-1.250
H6	0.000	0.953	1.105
H7	-0.826	-0.477	1.105
H8	0.826	-0.477	1.105

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6745	1.2118	1.2118	1.2118	2.2569	2.2569	2.2569
N2	1.6745		2.3041	2.3041	2.3041	1.0231	1.0231	1.0231
H3	1.2118	2.3041		2.0292	2.0292	3.1721	2.5906	2.5906
H4	1.2118	2.3041	2.0292		2.0292	2.5906	2.5906	3.1721
H5	1.2118	2.3041	2.0292	2.0292		2.5906	3.1721	2.5906
H6	2.2569	1.0231	3.1721	2.5906	2.5906		1.6515	1.6515
H7	2.2569	1.0231	2.5906	2.5906	3.1721	1.6515		1.6515
H8	2.2569	1.0231	2.5906	3.1721	2.5906	1.6515	1.6515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.265	B1	N2	H7	111.265
B1	N2	H8	111.265	N2	B1	H3	104.801
N2	B1	H4	104.801	N2	B1	H5	104.801
H3	B1	H4	113.710	H3	B1	H5	113.710
H4	B1	H5	113.710	H6	N2	H7	107.619
H6	N2	H8	107.619	H7	N2	H8	107.619

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

using model chemistry: BLYP/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	0.379
2	N	0.389
3	H	-0.318
4	H	-0.318
5	H	-0.318
6	H	0.062
7	H	0.062
8	H	0.062

	x	y	z	Total
	0.000	0.000	5.232	5.232
CHELPG
AIM
ESP

<r²>	33.802
(<r²>)^1/2	5.814

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

using model chemistry: BLYP/daug-cc-pVTZ

States and conformations

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