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	hartrees
Energy at 0K	-82.069742
Energy at 298.15K	-82.076631
HF Energy	-82.069742
Nuclear repulsion energy	40.658565

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	3608	3183	0.08	60.18	0.00	0.01
2	A₁	2890	2549	21.38	27.82	0.05	0.10
3	A₁	1473	1299	94.52	12.83	0.39	0.57
4	A₁	1414	1248	101.81	1.19	0.48	0.65
5	A₁	807	712	1.02	2.15	0.35	0.52
6	A₂	277	244	0.00	0.00	0.75	0.86
7	E	3828	3377	15.67	32.26	0.75	0.86
7	E	3828	3377	15.67	32.26	0.75	0.86
8	E	3062	2701	49.40	17.80	0.75	0.86
8	E	3062	2701	49.40	17.80	0.75	0.86
9	E	1825	1610	14.81	13.09	0.75	0.86
9	E	1825	1610	14.81	13.09	0.75	0.86
10	E	1456	1285	7.55	12.24	0.75	0.86
10	E	1456	1285	7.55	12.24	0.75	0.86
11	E	1216	1073	42.05	7.03	0.75	0.86
11	E	1216	1073	42.05	7.04	0.75	0.86
12	E	737	650	18.56	1.09	0.75	0.86
12	E	737	650	18.56	1.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.926
N2	0.000	0.000	0.710
H3	0.000	-1.134	-1.221
H4	-0.982	0.567	-1.221
H5	0.982	0.567	-1.221
H6	0.000	0.972	1.107
H7	-0.842	-0.486	1.107
H8	0.842	-0.486	1.107

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6363	1.1720	1.1720	1.1720	2.2531	2.2531	2.2531
N2	1.6363		2.2400	2.2400	2.2400	1.0498	1.0498	1.0498
H3	1.1720	2.2400		1.9644	1.9644	3.1394	2.5589	2.5589
H4	1.1720	2.2400	1.9644		1.9644	2.5589	2.5589	3.1394
H5	1.1720	2.2400	1.9644	1.9644		2.5589	3.1394	2.5589
H6	2.2531	1.0498	3.1394	2.5589	2.5589		1.6839	1.6839
H7	2.2531	1.0498	2.5589	2.5589	3.1394	1.6839		1.6839
H8	2.2531	1.0498	2.5589	3.1394	2.5589	1.6839	1.6839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	112.175	B1	N2	H7	112.175
B1	N2	H8	112.175	N2	B1	H3	104.595
N2	B1	H4	104.595	N2	B1	H5	104.595
H3	B1	H4	113.876	H3	B1	H5	113.876
H4	B1	H5	113.876	H6	N2	H7	106.637
H6	N2	H8	106.637	H7	N2	H8	106.637

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

using model chemistry: PBE1PBE/STO-3G

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	-0.064
2	N	-0.374
3	H	-0.105
4	H	-0.105
5	H	-0.105
6	H	0.250
7	H	0.250
8	H	0.250

<r²>	31.517
(<r²>)^1/2	5.614

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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