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	hartrees
Energy at 0K	-82.717080
Energy at 298.15K	-82.723885
HF Energy	-82.717080
Nuclear repulsion energy	39.880516

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	3305	3305	0.42	95.27	0.00	0.00
2	A₁	2401	2401	52.70	113.39	0.03	0.06
3	A₁	1318	1318	127.05	15.95	0.20	0.33
4	A₁	1161	1161	81.05	8.79	0.71	0.83
5	A₁	643	643	7.81	1.18	0.25	0.40
6	A₂	260	260	0.00	0.00	0.75	0.86
7	E	3422	3422	23.16	52.33	0.75	0.86
7	E	3422	3422	23.16	52.32	0.75	0.86
8	E	2474	2474	205.89	46.15	0.75	0.86
8	E	2474	2474	205.96	46.17	0.75	0.86
9	E	1711	1711	31.18	12.66	0.75	0.86
9	E	1711	1711	31.18	12.66	0.75	0.86
10	E	1171	1171	1.02	19.78	0.75	0.86
10	E	1171	1171	1.02	19.79	0.75	0.86
11	E	1065	1065	50.53	16.32	0.75	0.86
11	E	1065	1065	50.53	16.32	0.75	0.86
12	E	656	656	3.96	0.64	0.75	0.86
12	E	656	656	3.96	0.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.951
N2	0.000	0.000	0.749
H3	0.000	-1.181	-1.259
H4	-1.023	0.591	-1.259
H5	1.023	0.591	-1.259
H6	0.000	0.971	1.097
H7	-0.841	-0.485	1.097
H8	0.841	-0.485	1.097

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.7002	1.2210	1.2210	1.2210	2.2668	2.2668	2.2668
N2	1.7002		2.3302	2.3302	2.3302	1.0313	1.0313	1.0313
H3	1.2210	2.3302		2.0463	2.0463	3.1915	2.5972	2.5972
H4	1.2210	2.3302	2.0463		2.0463	2.5972	2.5972	3.1915
H5	1.2210	2.3302	2.0463	2.0463		2.5972	3.1915	2.5972
H6	2.2668	1.0313	3.1915	2.5972	2.5972		1.6813	1.6813
H7	2.2668	1.0313	2.5972	2.5972	3.1915	1.6813		1.6813
H8	2.2668	1.0313	2.5972	3.1915	2.5972	1.6813	1.6813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	109.735	B1	N2	H7	109.735
B1	N2	H8	109.735	N2	B1	H3	104.623
N2	B1	H4	104.623	N2	B1	H5	104.623
H3	B1	H4	113.854	H3	B1	H5	113.854
H4	B1	H5	113.854	H6	N2	H7	109.206
H6	N2	H8	109.206	H7	N2	H8	109.206

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

using model chemistry: B97D3/3-21G*

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	-0.254
2	N	-0.712
3	H	-0.022
4	H	-0.022
5	H	-0.022
6	H	0.344
7	H	0.344
8	H	0.344

<r²>	33.781
(<r²>)^1/2	5.812

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

using model chemistry: B97D3/3-21G*

States and conformations

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