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	hartrees
Energy at 0K	-83.131396
Energy at 298.15K	-83.138161
HF Energy	-83.131396
Nuclear repulsion energy	39.955331

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	3336	3311	0.00	107.91	0.00	0.00
2	A₁	2417	2399	59.55	115.98	0.03	0.06
3	A₁	1308	1298	132.49	17.38	0.17	0.29
4	A₁	1166	1157	109.25	6.86	0.71	0.83
5	A₁	608	603	15.57	1.11	0.31	0.48
6	A₂	253	251	0.00	0.00	0.75	0.86
7	E	3468	3442	15.35	55.21	0.75	0.86
7	E	3468	3442	15.35	55.21	0.75	0.86
8	E	2479	2460	247.28	50.34	0.75	0.86
8	E	2479	2460	247.28	50.34	0.75	0.86
9	E	1685	1672	34.57	12.15	0.75	0.86
9	E	1685	1672	34.57	12.15	0.75	0.86
10	E	1175	1166	2.83	18.46	0.75	0.86
10	E	1175	1166	2.83	18.46	0.75	0.86
11	E	1061	1053	46.74	17.95	0.75	0.86
11	E	1061	1053	46.74	17.95	0.75	0.86
12	E	646	641	3.29	0.55	0.75	0.86
12	E	646	641	3.29	0.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.950
N2	0.000	0.000	0.749
H3	0.000	-1.178	-1.258
H4	-1.020	0.589	-1.258
H5	1.020	0.589	-1.258
H6	0.000	0.969	1.093
H7	-0.840	-0.485	1.093
H8	0.840	-0.485	1.093

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6992	1.2176	1.2176	1.2176	2.2613	2.2613	2.2613
N2	1.6992		2.3272	2.3272	2.3272	1.0286	1.0286	1.0286
H3	1.2176	2.3272		2.0406	2.0406	3.1840	2.5906	2.5906
H4	1.2176	2.3272	2.0406		2.0406	2.5906	2.5906	3.1840
H5	1.2176	2.3272	2.0406	2.0406		2.5906	3.1840	2.5906
H6	2.2613	1.0286	3.1840	2.5906	2.5906		1.6792	1.6792
H7	2.2613	1.0286	2.5906	2.5906	3.1840	1.6792		1.6792
H8	2.2613	1.0286	2.5906	3.1840	2.5906	1.6792	1.6792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	109.522	B1	N2	H7	109.522
B1	N2	H8	109.522	N2	B1	H3	104.637
N2	B1	H4	104.637	N2	B1	H5	104.637
H3	B1	H4	113.842	H3	B1	H5	113.842
H4	B1	H5	113.842	H6	N2	H7	109.420
H6	N2	H8	109.420	H7	N2	H8	109.420

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

using model chemistry: BLYP/6-31G

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	0.027
2	N	-0.722
3	H	-0.103
4	H	-0.103
5	H	-0.103
6	H	0.334
7	H	0.334
8	H	0.334

<r²>	33.677
(<r²>)^1/2	5.803

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

using model chemistry: BLYP/6-31G

States and conformations

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