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	hartrees
Energy at 0K	-83.088209
Energy at 298.15K	-83.094999
HF Energy	-83.088209
Nuclear repulsion energy	40.494014

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	3387	3352	0.52	107.11	0.00	0.00
2	A₁	2411	2386	60.27	114.94	0.03	0.05
3	A₁	1280	1267	77.06	11.36	0.27	0.42
4	A₁	1156	1144	90.38	3.11	0.68	0.81
5	A₁	674	667	5.52	2.69	0.26	0.41
6	A₂	268	265	0.00	0.00	0.75	0.86
7	E	3497	3461	26.50	51.00	0.75	0.86
7	E	3497	3461	26.50	51.00	0.75	0.86
8	E	2478	2453	188.89	51.58	0.75	0.86
8	E	2478	2453	188.89	51.57	0.75	0.86
9	E	1619	1602	22.97	7.54	0.75	0.86
9	E	1619	1602	22.97	7.54	0.75	0.86
10	E	1154	1142	1.04	15.20	0.75	0.86
10	E	1154	1142	1.04	15.20	0.75	0.86
11	E	1042	1032	28.64	6.46	0.75	0.86
11	E	1042	1032	28.64	6.46	0.75	0.86
12	E	625	619	3.94	0.42	0.75	0.86
12	E	625	619	3.94	0.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.925
N2	0.000	0.000	0.722
H3	0.000	-1.178	-1.237
H4	-1.020	0.589	-1.237
H5	1.020	0.589	-1.237
H6	0.000	0.955	1.094
H7	-0.827	-0.477	1.094
H8	0.827	-0.477	1.094

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6471	1.2188	1.2188	1.2188	2.2334	2.2334	2.2334
N2	1.6471		2.2863	2.2863	2.2863	1.0245	1.0245	1.0245
H3	1.2188	2.2863		2.0406	2.0406	3.1598	2.5710	2.5710
H4	1.2188	2.2863	2.0406		2.0406	2.5710	2.5710	3.1598
H5	1.2188	2.2863	2.0406	2.0406		2.5710	3.1598	2.5710
H6	2.2334	1.0245	3.1598	2.5710	2.5710		1.6534	1.6534
H7	2.2334	1.0245	2.5710	2.5710	3.1598	1.6534		1.6534
H8	2.2334	1.0245	2.5710	3.1598	2.5710	1.6534	1.6534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.293	B1	N2	H7	111.293
B1	N2	H8	111.293	N2	B1	H3	104.845
N2	B1	H4	104.845	N2	B1	H5	104.845
H3	B1	H4	113.675	H3	B1	H5	113.675
H4	B1	H5	113.675	H6	N2	H7	107.589
H6	N2	H8	107.589	H7	N2	H8	107.589

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.271
2	N	-0.384
3	H	-0.072
4	H	-0.072
5	H	-0.072
6	H	0.291
7	H	0.291
8	H	0.291

<r²>	32.836
(<r²>)^1/2	5.730

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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