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	hartrees
Energy at 0K	-83.217408
Energy at 298.15K	-83.224287
HF Energy	-83.217408
Nuclear repulsion energy	40.706452

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	3503	3351	3.77	93.60	0.00	0.00
2	A₁	2444	2338	66.79	170.43	0.03	0.06
3	A₁	1348	1289	108.67	5.72	0.32	0.49
4	A₁	1185	1133	106.60	1.56	0.63	0.78
5	A₁	680	651	10.31	2.88	0.34	0.51
6	A₂	283	271	0.00	0.00	0.75	0.86
7	E	3612	3455	33.37	44.17	0.75	0.86
7	E	3612	3455	33.37	44.17	0.75	0.86
8	E	2503	2394	248.76	68.16	0.75	0.86
8	E	2503	2394	248.78	68.16	0.75	0.86
9	E	1675	1603	28.04	5.95	0.75	0.86
9	E	1675	1603	28.04	5.95	0.75	0.86
10	E	1183	1132	1.59	16.63	0.75	0.86
10	E	1183	1132	1.59	16.63	0.75	0.86
11	E	1076	1030	37.81	8.68	0.75	0.86
11	E	1076	1030	37.81	8.68	0.75	0.86
12	E	658	630	1.42	1.23	0.75	0.86
12	E	658	630	1.42	1.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.922
N2	0.000	0.000	0.723
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	1.087
H7	-0.820	-0.473	1.087
H8	0.820	-0.473	1.087

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6450	1.2106	1.2106	1.2106	2.2211	2.2211	2.2211
N2	1.6450		2.2833	2.2833	2.2833	1.0145	1.0145	1.0145
H3	1.2106	2.2833		2.0238	2.0238	3.1439	2.5622	2.5622
H4	1.2106	2.2833	2.0238		2.0238	2.5622	2.5622	3.1439
H5	1.2106	2.2833	2.0238	2.0238		2.5622	3.1439	2.5622
H6	2.2211	1.0145	3.1439	2.5622	2.5622		1.6402	1.6402
H7	2.2211	1.0145	2.5622	2.5622	3.1439	1.6402		1.6402
H8	2.2211	1.0145	2.5622	3.1439	2.5622	1.6402	1.6402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.028	B1	N2	H7	111.028
B1	N2	H8	111.028	N2	B1	H3	105.165
N2	B1	H4	105.165	N2	B1	H5	105.165
H3	B1	H4	113.413	H3	B1	H5	113.413
H4	B1	H5	113.413	H6	N2	H7	107.871
H6	N2	H8	107.871	H7	N2	H8	107.871

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

using model chemistry: mPW1PW91/6-311G**

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	-0.173
2	N	-0.375
3	H	-0.070
4	H	-0.070
5	H	-0.070
6	H	0.253
7	H	0.253
8	H	0.253

<r²>	32.973
(<r²>)^1/2	5.742

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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