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	hartrees
Energy at 0K	-82.629794
Energy at 298.15K	-82.636640
HF Energy	-82.629794
Nuclear repulsion energy	40.057206

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	3278	3126	0.19	100.93	0.00	0.00
2	A₁	2429	2316	46.79	111.02	0.03	0.06
3	A₁	1312	1251	120.70	20.60	0.22	0.36
4	A₁	1150	1096	56.17	9.74	0.70	0.83
5	A₁	700	667	3.51	1.03	0.28	0.43
6	A₂	272	259	0.00	0.00	0.75	0.86
7	E	3389	3232	24.31	55.23	0.75	0.86
7	E	3389	3232	24.31	55.23	0.75	0.86
8	E	2506	2389	169.72	46.61	0.75	0.86
8	E	2506	2389	169.72	46.61	0.75	0.86
9	E	1688	1609	32.00	13.35	0.75	0.86
9	E	1688	1609	32.00	13.35	0.75	0.86
10	E	1160	1106	0.12	22.13	0.75	0.86
10	E	1160	1106	0.12	22.13	0.75	0.86
11	E	1067	1017	46.18	13.14	0.75	0.86
11	E	1067	1017	46.18	13.14	0.75	0.86
12	E	657	627	4.69	0.64	0.75	0.86
12	E	657	627	4.69	0.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.934
N2	0.000	0.000	0.738
H3	0.000	-1.179	-1.257
H4	-1.021	0.589	-1.257
H5	1.021	0.589	-1.257
H6	0.000	0.975	1.091
H7	-0.845	-0.488	1.091
H8	0.845	-0.488	1.091

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6724	1.2220	1.2220	1.2220	2.2473	2.2473	2.2473
N2	1.6724		2.3176	2.3176	2.3176	1.0369	1.0369	1.0369
H3	1.2220	2.3176		2.0413	2.0413	3.1860	2.5890	2.5890
H4	1.2220	2.3176	2.0413		2.0413	2.5890	2.5890	3.1860
H5	1.2220	2.3176	2.0413	2.0413		2.5890	3.1860	2.5890
H6	2.2473	1.0369	3.1860	2.5890	2.5890		1.6890	1.6890
H7	2.2473	1.0369	2.5890	2.5890	3.1860	1.6890		1.6890
H8	2.2473	1.0369	2.5890	3.1860	2.5890	1.6890	1.6890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	109.867	B1	N2	H7	109.867
B1	N2	H8	109.867	N2	B1	H3	105.333
N2	B1	H4	105.333	N2	B1	H5	105.333
H3	B1	H4	113.273	H3	B1	H5	113.273
H4	B1	H5	113.273	H6	N2	H7	109.073
H6	N2	H8	109.073	H7	N2	H8	109.073

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

using model chemistry: PBEPBE/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	-0.357
2	N	-0.699
3	H	0.005
4	H	0.005
5	H	0.005
6	H	0.347
7	H	0.347
8	H	0.347

	x	y	z	Total
	0.000	0.000	5.922	5.922
CHELPG
AIM
ESP

<r²>	33.464
(<r²>)^1/2	5.785

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

using model chemistry: PBEPBE/3-21G*

States and conformations

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