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	hartrees
Energy at 0K	-16.317783
Energy at 298.15K	-16.324618
HF Energy	-16.317783
Nuclear repulsion energy	25.519285

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	3491	3491	3.81	91.13	0.00	0.00
2	A₁	2453	2453	72.43	226.38	0.04	0.08
3	A₁	1369	1369	150.99	4.87	0.40	0.57
4	A₁	1186	1186	120.01	2.22	0.43	0.60
5	A₁	664	664	16.73	3.19	0.34	0.51
6	A₂	272	272	0.00	0.00	0.75	0.86
7	E	3623	3623	27.53	42.20	0.75	0.86
7	E	3623	3623	27.58	42.40	0.75	0.86
8	E	2524	2524	301.76	72.22	0.75	0.86
8	E	2524	2524	302.04	72.03	0.75	0.86
9	E	1720	1720	36.49	6.73	0.75	0.86
9	E	1720	1720	36.45	6.76	0.75	0.86
10	E	1180	1180	3.49	17.67	0.75	0.86
10	E	1179	1179	3.50	17.96	0.75	0.86
11	E	1073	1073	47.49	12.01	0.75	0.86
11	E	1073	1073	47.94	12.03	0.75	0.86
12	E	648	648	1.62	1.38	0.75	0.86
12	E	648	648	1.53	1.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.935
N2	0.000	0.000	0.733
H3	0.000	-1.175	-1.246
H4	-1.018	0.588	-1.246
H5	1.018	0.588	-1.246
H6	0.000	0.952	1.095
H7	-0.825	-0.476	1.095
H8	0.825	-0.476	1.095

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6680	1.2155	1.2155	1.2155	2.2420	2.2420	2.2420
N2	1.6680		2.3012	2.3012	2.3012	1.0186	1.0186	1.0186
H3	1.2155	2.3012		2.0355	2.0355	3.1627	2.5779	2.5779
H4	1.2155	2.3012	2.0355		2.0355	2.5779	2.5779	3.1627
H5	1.2155	2.3012	2.0355	2.0355		2.5779	3.1627	2.5779
H6	2.2420	1.0186	3.1627	2.5779	2.5779		1.6492	1.6492
H7	2.2420	1.0186	2.5779	2.5779	3.1627	1.6492		1.6492
H8	2.2420	1.0186	2.5779	3.1627	2.5779	1.6492	1.6492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.804	B1	N2	H7	110.804
B1	N2	H8	110.804	N2	B1	H3	104.797
N2	B1	H4	104.797	N2	B1	H5	104.797
H3	B1	H4	113.713	H3	B1	H5	113.713
H4	B1	H5	113.713	H6	N2	H7	108.106
H6	N2	H8	108.106	H7	N2	H8	108.106

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

using model chemistry: wB97X-D/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	-0.183
2	N	-0.750
3	H	-0.070
4	H	-0.070
5	H	-0.070
6	H	0.381
7	H	0.381
8	H	0.381

	x	y	z
x	4.000	0.000	0.000
y	0.000	4.000	-0.007
z	0.000	-0.007	3.731

<r²>	30.521
(<r²>)^1/2	5.525

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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