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	hartrees
Energy at 0K	-83.203003
Energy at 298.15K	-83.209783
HF Energy	-83.203003
Nuclear repulsion energy	40.230076

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	3398	3349	0.43	122.06	0.00	0.00
2	A₁	2372	2338	64.28	189.04	0.03	0.06
3	A₁	1311	1292	85.88	10.29	0.30	0.46
4	A₁	1157	1140	124.49	0.49	0.18	0.31
5	A₁	602	593	15.54	2.97	0.35	0.52
6	A₂	272	268	0.00	0.00	0.75	0.86
7	E	3506	3455	22.61	49.37	0.75	0.86
7	E	3506	3455	22.61	49.36	0.75	0.86
8	E	2431	2396	255.45	62.89	0.75	0.86
8	E	2431	2396	255.54	62.92	0.75	0.86
9	E	1647	1623	24.81	7.64	0.75	0.86
9	E	1647	1623	24.81	7.64	0.75	0.86
10	E	1157	1141	3.84	9.54	0.75	0.86
10	E	1157	1141	3.84	9.54	0.75	0.86
11	E	1042	1027	36.53	7.85	0.75	0.86
11	E	1042	1027	36.53	7.85	0.75	0.86
12	E	637	628	2.25	0.28	0.75	0.86
12	E	637	628	2.25	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.945
N2	0.000	0.000	0.737
H3	0.000	-1.178	-1.250
H4	-1.020	0.589	-1.250
H5	1.020	0.589	-1.250
H6	0.000	0.950	1.105
H7	-0.823	-0.475	1.105
H8	0.823	-0.475	1.105

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6818	1.2170	1.2170	1.2170	2.2598	2.2598	2.2598
N2	1.6818		2.3100	2.3100	2.3100	1.0191	1.0191	1.0191
H3	1.2170	2.3100		2.0406	2.0406	3.1745	2.5922	2.5922
H4	1.2170	2.3100	2.0406		2.0406	2.5922	2.5922	3.1745
H5	1.2170	2.3100	2.0406	2.0406		2.5922	3.1745	2.5922
H6	2.2598	1.0191	3.1745	2.5922	2.5922		1.6457	1.6457
H7	2.2598	1.0191	2.5922	2.5922	3.1745	1.6457		1.6457
H8	2.2598	1.0191	2.5922	3.1745	2.5922	1.6457	1.6457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.196	B1	N2	H7	111.196
B1	N2	H8	111.196	N2	B1	H3	104.519
N2	B1	H4	104.519	N2	B1	H5	104.519
H3	B1	H4	113.936	H3	B1	H5	113.936
H4	B1	H5	113.936	H6	N2	H7	107.692
H6	N2	H8	107.692	H7	N2	H8	107.692

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

using model chemistry: B97D3/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	-0.153
2	N	-0.418
3	H	-0.064
4	H	-0.064
5	H	-0.064
6	H	0.254
7	H	0.254
8	H	0.254

<r²>	33.758
(<r²>)^1/2	5.810

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

using model chemistry: B97D3/TZVP

States and conformations

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