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	hartrees
Energy at 0K	-83.199125
Energy at 298.15K	-83.205975
HF Energy	-83.199125
Nuclear repulsion energy	40.532824

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	3513	3345	4.69	95.26	0.00	0.00
2	A₁	2458	2340	72.26	174.77	0.02	0.04
3	A₁	1347	1283	145.11	3.55	0.28	0.44
4	A₁	1190	1133	113.35	0.62	0.33	0.49
5	A₁	652	621	18.99	5.79	0.34	0.51
6	A₂	279	266	0.00	0.00	0.75	0.86
7	E	3641	3467	41.79	35.31	0.75	0.86
7	E	3641	3467	41.80	35.35	0.75	0.86
8	E	2518	2398	289.33	62.89	0.75	0.86
8	E	2518	2398	289.89	63.02	0.75	0.86
9	E	1683	1603	33.86	5.67	0.75	0.86
9	E	1683	1603	33.91	5.67	0.75	0.86
10	E	1194	1137	2.04	8.34	0.75	0.86
10	E	1194	1137	2.04	8.33	0.75	0.86
11	E	1073	1022	42.88	8.34	0.75	0.86
11	E	1073	1022	42.92	8.33	0.75	0.86
12	E	656	625	1.22	1.22	0.75	0.86
12	E	656	625	1.21	1.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.929
N2	0.000	0.000	0.729
H3	0.000	-1.174	-1.241
H4	-1.017	0.587	-1.241
H5	1.017	0.587	-1.241
H6	0.000	0.950	1.089
H7	-0.823	-0.475	1.089
H8	0.823	-0.475	1.089

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6574	1.2149	1.2149	1.2149	2.2307	2.2307	2.2307
N2	1.6574		2.2931	2.2931	2.2931	1.0163	1.0163	1.0163
H3	1.2149	2.2931		2.0335	2.0335	3.1533	2.5685	2.5685
H4	1.2149	2.2931	2.0335		2.0335	2.5685	2.5685	3.1533
H5	1.2149	2.2931	2.0335	2.0335		2.5685	3.1533	2.5685
H6	2.2307	1.0163	3.1533	2.5685	2.5685		1.6456	1.6456
H7	2.2307	1.0163	2.5685	2.5685	3.1533	1.6456		1.6456
H8	2.2307	1.0163	2.5685	3.1533	2.5685	1.6456	1.6456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.798	B1	N2	H7	110.798
B1	N2	H8	110.798	N2	B1	H3	104.897
N2	B1	H4	104.897	N2	B1	H5	104.897
H3	B1	H4	113.632	H3	B1	H5	113.632
H4	B1	H5	113.632	H6	N2	H7	108.112
H6	N2	H8	108.112	H7	N2	H8	108.112

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

using model chemistry: wB97X-D/6-31+G**

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	-0.036
2	N	-0.842
3	H	-0.076
4	H	-0.076
5	H	-0.076
6	H	0.368
7	H	0.368
8	H	0.368

	x	y	z
x	4.114	0.000	0.000
y	0.000	4.115	-0.000
z	0.000	-0.000	4.127

<r²>	33.246
(<r²>)^1/2	5.766

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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