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	hartrees
Energy at 0K	-16.291157
Energy at 298.15K	-16.297984
HF Energy	-16.291157
Nuclear repulsion energy	25.375748

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	3415	3328	0.12	100.89	0.00	0.01
2	A₁	2395	2334	67.39	226.62	0.04	0.07
3	A₁	1340	1306	170.67	11.46	0.22	0.36
4	A₁	1166	1137	131.60	2.30	0.52	0.68
5	A₁	626	610	25.78	2.28	0.39	0.56
6	A₂	264	257	0.00	0.00	0.75	0.86
7	E	3560	3469	15.22	46.60	0.75	0.86
7	E	3560	3469	15.21	46.61	0.75	0.86
8	E	2465	2402	325.64	74.91	0.75	0.86
8	E	2465	2402	325.77	74.91	0.75	0.86
9	E	1728	1684	42.77	8.83	0.75	0.86
9	E	1728	1684	42.76	8.83	0.75	0.86
10	E	1151	1122	2.77	18.57	0.75	0.86
10	E	1151	1122	2.78	18.57	0.75	0.86
11	E	1076	1049	50.89	14.09	0.75	0.86
11	E	1076	1049	50.88	14.09	0.75	0.86
12	E	655	639	1.41	0.97	0.75	0.86
12	E	655	639	1.41	0.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.943
N2	0.000	0.000	0.747
H3	0.000	-1.177	-1.257
H4	-1.019	0.589	-1.257
H5	1.019	0.589	-1.257
H6	0.000	0.964	1.085
H7	-0.835	-0.482	1.085
H8	0.835	-0.482	1.085

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6899	1.2183	1.2183	1.2183	2.2446	2.2446	2.2446
N2	1.6899		2.3244	2.3244	2.3244	1.0212	1.0212	1.0212
H3	1.2183	2.3244		2.0387	2.0387	3.1728	2.5813	2.5813
H4	1.2183	2.3244	2.0387		2.0387	2.5813	2.5813	3.1728
H5	1.2183	2.3244	2.0387	2.0387		2.5813	3.1728	2.5813
H6	2.2446	1.0212	3.1728	2.5813	2.5813		1.6696	1.6696
H7	2.2446	1.0212	2.5813	2.5813	3.1728	1.6696		1.6696
H8	2.2446	1.0212	2.5813	3.1728	2.5813	1.6696	1.6696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	109.285	B1	N2	H7	109.285
B1	N2	H8	109.285	N2	B1	H3	104.956
N2	B1	H4	104.956	N2	B1	H5	104.956
H3	B1	H4	113.584	H3	B1	H5	113.584
H4	B1	H5	113.584	H6	N2	H7	109.657
H6	N2	H8	109.657	H7	N2	H8	109.657

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

using model chemistry: B3LYP/CEP-121G

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	-0.116
2	N	-0.680
3	H	-0.076
4	H	-0.076
5	H	-0.076
6	H	0.341
7	H	0.341
8	H	0.341

<r²>	30.894
(<r²>)^1/2	5.558

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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