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	hartrees
Energy at 0K	-83.254980
Energy at 298.15K	-83.261829
HF Energy	-83.254980
Nuclear repulsion energy	40.495452

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	3453	3334	2.68	109.07	0.00	0.00
2	A₁	2447	2362	64.64	183.59	0.03	0.06
3	A₁	1345	1298	102.60	7.76	0.30	0.46
4	A₁	1189	1148	130.00	0.59	0.28	0.44
5	A₁	639	617	15.35	3.36	0.35	0.52
6	A₂	279	269	0.00	0.00	0.75	0.86
7	E	3554	3431	29.41	45.83	0.75	0.86
7	E	3554	3431	29.41	45.83	0.75	0.86
8	E	2498	2411	250.38	59.47	0.75	0.86
8	E	2498	2411	250.39	59.47	0.75	0.86
9	E	1670	1612	27.26	7.06	0.75	0.86
9	E	1670	1612	27.26	7.06	0.75	0.86
10	E	1190	1149	3.63	9.70	0.75	0.86
10	E	1190	1149	3.63	9.70	0.75	0.86
11	E	1071	1034	37.18	7.14	0.75	0.86
11	E	1071	1034	37.18	7.14	0.75	0.86
12	E	655	632	2.10	0.24	0.75	0.86
12	E	655	632	2.10	0.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.934
N2	0.000	0.000	0.731
H3	0.000	-1.168	-1.245
H4	-1.011	0.584	-1.245
H5	1.011	0.584	-1.245
H6	0.000	0.948	1.097
H7	-0.821	-0.474	1.097
H8	0.821	-0.474	1.097

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6645	1.2086	1.2086	1.2086	2.2415	2.2415	2.2415
N2	1.6645		2.2948	2.2948	2.2948	1.0167	1.0167	1.0167
H3	1.2086	2.2948		2.0229	2.0229	3.1564	2.5768	2.5768
H4	1.2086	2.2948	2.0229		2.0230	2.5768	2.5768	3.1564
H5	1.2086	2.2948	2.0229	2.0230		2.5768	3.1564	2.5768
H6	2.2415	1.0167	3.1564	2.5768	2.5768		1.6425	1.6425
H7	2.2415	1.0167	2.5768	2.5768	3.1564	1.6425		1.6425
H8	2.2415	1.0167	2.5768	3.1564	2.5768	1.6425	1.6425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.131	B1	N2	H7	111.131
B1	N2	H8	111.131	N2	B1	H3	104.903
N2	B1	H4	104.903	N2	B1	H5	104.903
H3	B1	H4	113.627	H3	B1	H5	113.627
H4	B1	H5	113.627	H6	N2	H7	107.762
H6	N2	H8	107.762	H7	N2	H8	107.762

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

using model chemistry: B3LYP/TZVP

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	-0.103
2	N	-0.428
3	H	-0.079
4	H	-0.079
5	H	-0.079
6	H	0.256
7	H	0.256
8	H	0.256

<r²>	33.442
(<r²>)^1/2	5.783

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

using model chemistry: B3LYP/TZVP

States and conformations

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