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	hartrees
Energy at 0K	-83.181113
Energy at 298.15K	-83.187987
HF Energy	-83.181113
Nuclear repulsion energy	40.749094

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	3503	3363	4.10	93.81	0.00	0.00
2	A₁	2451	2353	67.17	170.85	0.03	0.06
3	A₁	1344	1290	108.99	5.65	0.33	0.50
4	A₁	1184	1136	108.40	1.79	0.64	0.78
5	A₁	683	656	9.89	2.77	0.33	0.50
6	A₂	282	271	0.00	0.00	0.75	0.86
7	E	3612	3468	33.69	44.16	0.75	0.86
7	E	3612	3468	33.70	44.16	0.75	0.86
8	E	2508	2408	256.21	68.37	0.75	0.86
8	E	2508	2408	256.25	68.36	0.75	0.86
9	E	1673	1606	27.87	6.00	0.75	0.86
9	E	1673	1606	27.88	6.01	0.75	0.86
10	E	1185	1138	1.94	17.10	0.75	0.86
10	E	1185	1138	1.94	17.09	0.75	0.86
11	E	1073	1031	38.98	8.94	0.75	0.86
11	E	1073	1031	38.98	8.94	0.75	0.86
12	E	653	627	1.29	1.27	0.75	0.86
12	E	653	627	1.29	1.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.922
N2	0.000	0.000	0.723
H3	0.000	-1.166	-1.236
H4	-1.010	0.583	-1.236
H5	1.010	0.583	-1.236
H6	0.000	0.946	1.086
H7	-0.819	-0.473	1.086
H8	0.819	-0.473	1.086

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6442	1.2081	1.2081	1.2081	2.2198	2.2198	2.2198
N2	1.6442		2.2799	2.2799	2.2799	1.0136	1.0136	1.0136
H3	1.2081	2.2799		2.0203	2.0203	3.1398	2.5588	2.5588
H4	1.2081	2.2799	2.0203		2.0203	2.5588	2.5588	3.1398
H5	1.2081	2.2799	2.0203	2.0203		2.5588	3.1398	2.5588
H6	2.2198	1.0136	3.1398	2.5588	2.5588		1.6386	1.6386
H7	2.2198	1.0136	2.5588	2.5588	3.1398	1.6386		1.6386
H8	2.2198	1.0136	2.5588	3.1398	2.5588	1.6386	1.6386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.039	B1	N2	H7	111.039
B1	N2	H8	111.039	N2	B1	H3	105.100
N2	B1	H4	105.100	N2	B1	H5	105.100
H3	B1	H4	113.466	H3	B1	H5	113.466
H4	B1	H5	113.466	H6	N2	H7	107.859
H6	N2	H8	107.859	H7	N2	H8	107.859

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

using model chemistry: B1B95/6-311G**

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	-0.160
2	N	-0.383
3	H	-0.075
4	H	-0.075
5	H	-0.075
6	H	0.256
7	H	0.256
8	H	0.256

<r²>	32.946
(<r²>)^1/2	5.740

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

using model chemistry: B1B95/6-311G**

States and conformations

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