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	hartrees
Energy at 0K	-83.143342
Energy at 298.15K	-83.150191
HF Energy	-83.143342
Nuclear repulsion energy	40.755314

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	3494	3358	2.92	107.97	0.00	0.00
2	A₁	2443	2348	61.17	201.86	0.03	0.05
3	A₁	1330	1278	112.46	3.75	0.29	0.45
4	A₁	1183	1137	110.57	0.36	0.75	0.86
5	A₁	687	661	8.72	3.78	0.30	0.46
6	A₂	264	253	0.00	0.00	0.75	0.86
7	E	3602	3462	36.98	38.90	0.75	0.86
7	E	3602	3462	36.98	38.90	0.75	0.86
8	E	2499	2402	232.81	62.64	0.75	0.86
8	E	2499	2402	232.82	62.63	0.75	0.86
9	E	1667	1602	27.47	4.20	0.75	0.86
9	E	1667	1602	27.46	4.21	0.75	0.86
10	E	1181	1135	1.67	10.72	0.75	0.86
10	E	1181	1135	1.67	10.72	0.75	0.86
11	E	1070	1028	31.55	4.59	0.75	0.86
11	E	1070	1028	31.55	4.59	0.75	0.86
12	E	650	625	1.83	0.77	0.75	0.86
12	E	650	625	1.83	0.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.919
N2	0.000	0.000	0.722
H3	0.000	-1.168	-1.238
H4	-1.012	0.584	-1.238
H5	1.012	0.584	-1.238
H6	0.000	0.947	1.084
H7	-0.820	-0.473	1.084
H8	0.820	-0.473	1.084

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6413	1.2109	1.2109	1.2109	2.2159	2.2159	2.2159
N2	1.6413		2.2817	2.2817	2.2817	1.0135	1.0135	1.0135
H3	1.2109	2.2817		2.0234	2.0234	3.1409	2.5589	2.5589
H4	1.2109	2.2817	2.0234		2.0234	2.5589	2.5589	3.1409
H5	1.2109	2.2817	2.0234	2.0234		2.5589	3.1409	2.5589
H6	2.2159	1.0135	3.1409	2.5589	2.5589		1.6396	1.6396
H7	2.2159	1.0135	2.5589	2.5589	3.1409	1.6396		1.6396
H8	2.2159	1.0135	2.5589	3.1409	2.5589	1.6396	1.6396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.942	B1	N2	H7	110.942
B1	N2	H8	110.942	N2	B1	H3	105.260
N2	B1	H4	105.260	N2	B1	H5	105.260
H3	B1	H4	113.334	H3	B1	H5	113.334
H4	B1	H5	113.334	H6	N2	H7	107.962
H6	N2	H8	107.962	H7	N2	H8	107.962

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

using model chemistry: HSEh1PBE/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	-0.431
2	N	-0.008
3	H	-0.015
4	H	-0.015
5	H	-0.015
6	H	0.161
7	H	0.161
8	H	0.161

<r²>	32.956
(<r²>)^1/2	5.741

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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