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	hartrees
Energy at 0K	-83.198522
Energy at 298.15K	-83.205280
HF Energy	-83.198522
Nuclear repulsion energy	40.295993

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	3356	3356	0.21	128.31	0.00	0.00
2	A₁	2402	2402	58.50	193.83	0.02	0.05
3	A₁	1301	1301	85.36	6.51	0.25	0.40
4	A₁	1166	1166	126.39	0.00	0.08	0.15
5	A₁	616	616	11.68	4.02	0.32	0.49
6	A₂	255	255	0.00	0.00	0.75	0.86
7	E	3450	3450	23.65	47.56	0.75	0.86
7	E	3450	3450	23.65	47.56	0.75	0.86
8	E	2449	2449	239.69	61.56	0.75	0.86
8	E	2449	2449	239.70	61.56	0.75	0.86
9	E	1631	1631	23.44	5.00	0.75	0.86
9	E	1631	1631	23.44	5.00	0.75	0.86
10	E	1164	1164	3.75	5.96	0.75	0.86
10	E	1164	1164	3.75	5.96	0.75	0.86
11	E	1040	1040	27.63	3.58	0.75	0.86
11	E	1040	1040	27.64	3.58	0.75	0.86
12	E	634	634	2.20	0.18	0.75	0.86
12	E	634	634	2.20	0.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.940
N2	0.000	0.000	0.733
H3	0.000	-1.171	-1.250
H4	-1.014	0.586	-1.250
H5	1.014	0.586	-1.250
H6	0.000	0.953	1.105
H7	-0.825	-0.477	1.105
H8	0.825	-0.477	1.105

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6729	1.2118	1.2118	1.2118	2.2561	2.2561	2.2561
N2	1.6729		2.3033	2.3033	2.3033	1.0232	1.0232	1.0232
H3	1.2118	2.3033		2.0289	2.0289	3.1718	2.5905	2.5905
H4	1.2118	2.3033	2.0289		2.0289	2.5905	2.5905	3.1718
H5	1.2118	2.3033	2.0289	2.0289		2.5905	3.1718	2.5905
H6	2.2561	1.0232	3.1718	2.5905	2.5905		1.6510	1.6510
H7	2.2561	1.0232	2.5905	2.5905	3.1718	1.6510		1.6510
H8	2.2561	1.0232	2.5905	3.1718	2.5905	1.6510	1.6510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.313	B1	N2	H7	111.313
B1	N2	H8	111.313	N2	B1	H3	104.835
N2	B1	H4	104.835	N2	B1	H5	104.835
H3	B1	H4	113.682	H3	B1	H5	113.682
H4	B1	H5	113.682	H6	N2	H7	107.569
H6	N2	H8	107.569	H7	N2	H8	107.569

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

using model chemistry: BLYP/Def2TZVPP

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	-0.339
2	N	-0.134
3	H	-0.011
4	H	-0.011
5	H	-0.011
6	H	0.169
7	H	0.169
8	H	0.169

<r²>	33.753
(<r²>)^1/2	5.810

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

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