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	hartrees
Energy at 0K	-82.629829
Energy at 298.15K	-82.636702
HF Energy	-82.629829
Nuclear repulsion energy	40.451552

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	3680	3356	7.57	106.80	0.00	0.00
2	A₁	2494	2275	74.04	274.43	0.02	0.03
3	A₁	1422	1297	168.61	0.12	0.11	0.20
4	A₁	1265	1153	170.67	1.54	0.03	0.05
5	A₁	605	552	28.71	4.70	0.42	0.59
6	A₂	262	239	0.00	0.00	0.00	0.00
7	E	3801	3467	39.79	32.85	0.75	0.86
7	E	3801	3467	39.79	32.85	0.75	0.86
8	E	2532	2309	356.88	63.65	0.75	0.86
8	E	2532	2309	356.88	63.65	0.75	0.86
9	E	1772	1616	28.92	2.71	0.75	0.86
9	E	1772	1616	28.92	2.71	0.75	0.86
10	E	1268	1156	14.54	3.60	0.75	0.86
10	E	1268	1156	14.54	3.60	0.75	0.86
11	E	1115	1017	34.46	1.96	0.75	0.86
11	E	1115	1017	34.46	1.96	0.75	0.86
12	E	673	614	1.32	0.32	0.75	0.86
12	E	673	614	1.32	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.942
N2	0.000	0.000	0.738
H3	0.000	-1.178	-1.248
H4	-1.020	0.589	-1.248
H5	1.020	0.589	-1.248
H6	0.000	0.939	1.096
H7	-0.813	-0.469	1.096
H8	0.813	-0.469	1.096

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6800	1.2168	1.2168	1.2168	2.2434	2.2434	2.2434
N2	1.6800		2.3089	2.3089	2.3089	1.0044	1.0044	1.0044
H3	1.2168	2.3089		2.0400	2.0400	3.1576	2.5796	2.5796
H4	1.2168	2.3089	2.0400		2.0400	2.5796	2.5796	3.1576
H5	1.2168	2.3089	2.0400	2.0400		2.5796	3.1576	2.5796
H6	2.2434	1.0044	3.1576	2.5796	2.5796		1.6256	1.6256
H7	2.2434	1.0044	2.5796	2.5796	3.1576	1.6256		1.6256
H8	2.2434	1.0044	2.5796	3.1576	2.5796	1.6256	1.6256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.855	B1	N2	H7	110.855
B1	N2	H8	110.855	N2	B1	H3	104.556
N2	B1	H4	104.556	N2	B1	H5	104.556
H3	B1	H4	113.907	H3	B1	H5	113.907
H4	B1	H5	113.907	H6	N2	H7	108.052
H6	N2	H8	108.052	H7	N2	H8	108.052

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

using model chemistry: HF/daug-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	-0.705
2	N	-0.812
3	H	0.268
4	H	0.268
5	H	0.268
6	H	0.237
7	H	0.237
8	H	0.237

	x	y	z	Total
	0.000	0.000	5.306	5.306
CHELPG
AIM
ESP

<r²>	33.595
(<r²>)^1/2	5.796

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

using model chemistry: HF/daug-cc-pVDZ

States and conformations

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