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	hartrees
Energy at 0K	-83.119188
Energy at 298.15K	-83.125971
HF Energy	-83.119188
Nuclear repulsion energy	40.491356

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	3375	3337	0.06	151.97	0.01	0.02
2	A₁	2392	2365	50.29	277.93	0.02	0.03
3	A₁	1287	1273	94.05	4.49	0.30	0.46
4	A₁	1145	1132	112.86	2.19	0.17	0.29
5	A₁	670	662	6.67	4.53	0.33	0.50
6	A₂	256	253	0.00	0.00	0.75	0.86
7	E	3475	3436	28.66	44.46	0.75	0.86
7	E	3475	3436	28.66	44.46	0.75	0.86
8	E	2448	2421	230.47	72.04	0.75	0.86
8	E	2448	2421	230.47	72.02	0.75	0.86
9	E	1616	1598	25.15	3.91	0.75	0.86
9	E	1616	1598	25.15	3.92	0.75	0.86
10	E	1142	1129	2.16	3.85	0.75	0.86
10	E	1142	1129	2.16	3.86	0.75	0.86
11	E	1036	1024	25.80	1.04	0.75	0.86
11	E	1036	1024	25.80	1.04	0.75	0.86
12	E	629	622	1.64	0.32	0.75	0.86
12	E	629	622	1.64	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.925
N2	0.000	0.000	0.725
H3	0.000	-1.175	-1.244
H4	-1.017	0.587	-1.244
H5	1.017	0.587	-1.244
H6	0.000	0.954	1.094
H7	-0.826	-0.477	1.094
H8	0.826	-0.477	1.094

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6496	1.2170	1.2170	1.2170	2.2332	2.2332	2.2332
N2	1.6496		2.2921	2.2921	2.2921	1.0230	1.0230	1.0230
H3	1.2170	2.2921		2.0343	2.0343	3.1616	2.5758	2.5758
H4	1.2170	2.2921	2.0343		2.0343	2.5758	2.5758	3.1616
H5	1.2170	2.2921	2.0343	2.0343		2.5758	3.1616	2.5758
H6	2.2332	1.0230	3.1616	2.5758	2.5758		1.6522	1.6522
H7	2.2332	1.0230	2.5758	2.5758	3.1616	1.6522		1.6522
H8	2.2332	1.0230	2.5758	3.1616	2.5758	1.6522	1.6522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.181	B1	N2	H7	111.181
B1	N2	H8	111.181	N2	B1	H3	105.180
N2	B1	H4	105.180	N2	B1	H5	105.180
H3	B1	H4	113.401	H3	B1	H5	113.401
H4	B1	H5	113.401	H6	N2	H7	107.709
H6	N2	H8	107.709	H7	N2	H8	107.709

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.230
2	N	0.235
3	H	-0.094
4	H	-0.094
5	H	-0.094
6	H	0.092
7	H	0.092
8	H	0.092

<r²>	33.376
(<r²>)^1/2	5.777

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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