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	hartrees
Energy at 0K	-83.265690
Energy at 298.15K	-83.272508
HF Energy	-83.265690
Nuclear repulsion energy	40.622104

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	3454	3347	1.45	130.94	0.00	0.01
2	A₁	2443	2367	56.28	266.98	0.02	0.03
3	A₁	1333	1292	112.31	2.05	0.26	0.41
4	A₁	1196	1159	138.88	1.86	0.14	0.25
5	A₁	646	625	12.42	4.88	0.38	0.55
6	A₂	256	248	0.00	0.00	0.75	0.86
7	E	3554	3443	32.64	38.47	0.75	0.86
7	E	3554	3443	32.64	38.46	0.75	0.86
8	E	2488	2411	259.04	67.41	0.75	0.86
8	E	2488	2411	259.05	67.40	0.75	0.86
9	E	1668	1616	26.65	3.38	0.75	0.86
9	E	1668	1616	26.65	3.37	0.75	0.86
10	E	1193	1156	5.16	3.64	0.75	0.86
10	E	1193	1156	5.16	3.61	0.75	0.86
11	E	1068	1035	27.78	1.29	0.75	0.86
11	E	1068	1035	27.78	1.29	0.75	0.86
12	E	651	631	1.47	0.28	0.75	0.86
12	E	651	631	1.47	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.929
N2	0.000	0.000	0.728
H3	0.000	-1.165	-1.241
H4	-1.009	0.583	-1.241
H5	1.009	0.583	-1.241
H6	0.000	0.947	1.092
H7	-0.820	-0.473	1.092
H8	0.820	-0.473	1.092

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6568	1.2064	1.2064	1.2064	2.2315	2.2315	2.2315
N2	1.6568		2.2881	2.2881	2.2881	1.0144	1.0144	1.0144
H3	1.2064	2.2881		2.0184	2.0184	3.1471	2.5678	2.5678
H4	1.2064	2.2881	2.0184		2.0184	2.5678	2.5678	3.1471
H5	1.2064	2.2881	2.0184	2.0184		2.5678	3.1471	2.5678
H6	2.2315	1.0144	3.1471	2.5678	2.5678		1.6402	1.6402
H7	2.2315	1.0144	2.5678	2.5678	3.1471	1.6402		1.6402
H8	2.2315	1.0144	2.5678	3.1471	2.5678	1.6402	1.6402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.017	B1	N2	H7	111.017
B1	N2	H8	111.017	N2	B1	H3	105.004
N2	B1	H4	105.004	N2	B1	H5	105.004
H3	B1	H4	113.545	H3	B1	H5	113.545
H4	B1	H5	113.545	H6	N2	H7	107.882
H6	N2	H8	107.882	H7	N2	H8	107.882

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	0.554
2	N	-0.251
3	H	-0.344
4	H	-0.344
5	H	-0.344
6	H	0.243
7	H	0.243
8	H	0.243

<r²>	33.260
(<r²>)^1/2	5.767

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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