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	hartrees
Energy at 0K	-83.215966
Energy at 298.15K	-83.222837
HF Energy	-83.215966
Nuclear repulsion energy	40.622995

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	3505	3352	5.00	86.39	0.00	0.00
2	A₁	2434	2328	70.71	172.31	0.03	0.07
3	A₁	1346	1288	122.54	4.15	0.33	0.50
4	A₁	1193	1141	112.51	1.63	0.58	0.73
5	A₁	659	630	14.23	3.72	0.34	0.51
6	A₂	280	268	0.00	0.00	0.75	0.86
7	E	3616	3459	33.88	40.60	0.75	0.86
7	E	3616	3459	33.89	40.63	0.75	0.86
8	E	2495	2386	266.79	68.88	0.75	0.86
8	E	2494	2386	267.37	69.06	0.75	0.86
9	E	1674	1601	28.66	5.82	0.75	0.86
9	E	1674	1601	28.70	5.81	0.75	0.86
10	E	1191	1139	2.38	17.23	0.75	0.86
10	E	1191	1139	2.39	17.20	0.75	0.86
11	E	1077	1030	39.46	9.94	0.75	0.86
11	E	1077	1030	39.46	9.93	0.75	0.86
12	E	662	633	1.06	1.49	0.75	0.86
12	E	662	633	1.05	1.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.925
N2	0.000	0.000	0.726
H3	0.000	-1.171	-1.240
H4	-1.014	0.585	-1.240
H5	1.014	0.585	-1.240
H6	0.000	0.949	1.088
H7	-0.821	-0.474	1.088
H8	0.821	-0.474	1.088

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6515	1.2124	1.2125	1.2125	2.2254	2.2254	2.2254
N2	1.6515		2.2882	2.2882	2.2882	1.0152	1.0152	1.0152
H3	1.2124	2.2882		2.0282	2.0282	3.1480	2.5647	2.5647
H4	1.2125	2.2882	2.0282		2.0282	2.5647	2.5647	3.1480
H5	1.2125	2.2882	2.0282	2.0282		2.5647	3.1480	2.5647
H6	2.2254	1.0152	3.1480	2.5647	2.5647		1.6430	1.6430
H7	2.2254	1.0152	2.5647	2.5647	3.1480	1.6430		1.6430
H8	2.2254	1.0152	2.5647	3.1480	2.5647	1.6430	1.6430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.867	B1	N2	H7	110.867
B1	N2	H8	110.867	N2	B1	H3	105.032
N2	B1	H4	105.031	N2	B1	H5	105.031
H3	B1	H4	113.522	H3	B1	H5	113.522
H4	B1	H5	113.522	H6	N2	H7	108.040
H6	N2	H8	108.040	H7	N2	H8	108.040

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

using model chemistry: wB97X-D/6-311G**

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	-0.124
2	N	-0.385
3	H	-0.088
4	H	-0.088
5	H	-0.088
6	H	0.258
7	H	0.258
8	H	0.258

<r²>	33.124
(<r²>)^1/2	5.755

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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