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	hartrees
Energy at 0K	-16.298459
Energy at 298.15K	-16.305199
HF Energy	-16.298459
Nuclear repulsion energy	25.308198

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	3455	3336	3.97	99.74	0.00	0.01
2	A₁	2414	2331	74.81	89.84	0.02	0.05
3	A₁	1327	1281	145.96	11.15	0.15	0.26
4	A₁	1166	1126	94.51	1.30	0.31	0.47
5	A₁	605	584	23.88	2.75	0.50	0.66
6	A₂	271	261	0.00	0.00	0.75	0.86
7	E	3580	3457	25.55	47.83	0.75	0.86
7	E	3580	3457	25.55	47.84	0.75	0.86
8	E	2489	2404	269.46	59.34	0.75	0.86
8	E	2489	2404	269.53	59.35	0.75	0.86
9	E	1691	1633	30.49	10.16	0.75	0.86
9	E	1691	1633	30.49	10.16	0.75	0.86
10	E	1154	1114	3.56	8.72	0.75	0.86
10	E	1154	1114	3.56	8.72	0.75	0.86
11	E	1042	1006	48.00	7.50	0.75	0.86
11	E	1042	1006	48.01	7.50	0.75	0.86
12	E	622	601	6.97	3.10	0.75	0.86
12	E	622	601	6.97	3.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.949
N2	0.000	0.000	0.742
H3	0.000	-1.179	-1.257
H4	-1.021	0.590	-1.257
H5	1.021	0.590	-1.257
H6	0.000	0.959	1.106
H7	-0.831	-0.480	1.106
H8	0.831	-0.480	1.106

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6909	1.2191	1.2191	1.2191	2.2679	2.2679	2.2679
N2	1.6909		2.3213	2.3213	2.3213	1.0260	1.0260	1.0260
H3	1.2191	2.3213		2.0430	2.0430	3.1874	2.6011	2.6011
H4	1.2191	2.3213	2.0430		2.0430	2.6011	2.6011	3.1874
H5	1.2191	2.3213	2.0430	2.0430		2.6011	3.1874	2.6011
H6	2.2679	1.0260	3.1874	2.6011	2.6011		1.6614	1.6614
H7	2.2679	1.0260	2.6011	2.6011	3.1874	1.6614		1.6614
H8	2.2679	1.0260	2.6011	3.1874	2.6011	1.6614	1.6614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.786	B1	N2	H7	110.786
B1	N2	H8	110.786	N2	B1	H3	104.651
N2	B1	H4	104.651	N2	B1	H5	104.651
H3	B1	H4	113.831	H3	B1	H5	113.831
H4	B1	H5	113.831	H6	N2	H7	108.125
H6	N2	H8	108.125	H7	N2	H8	108.125

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

using model chemistry: B3LYP/CEP-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	-0.771
2	N	-0.574
3	H	0.103
4	H	0.103
5	H	0.103
6	H	0.346
7	H	0.346
8	H	0.346

	x	y	z	Total
	0.000	0.000	5.599	5.599
CHELPG
AIM
ESP

<r²>	30.654
(<r²>)^1/2	5.537

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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