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	hartrees
Energy at 0K	-83.258209
Energy at 298.15K	-83.265035
HF Energy	-83.258209
Nuclear repulsion energy	40.593780

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	3457	3342	2.27	109.47	0.00	0.00
2	A₁	2447	2365	61.74	197.06	0.03	0.05
3	A₁	1333	1289	106.83	3.84	0.27	0.43
4	A₁	1195	1155	126.63	0.32	0.74	0.85
5	A₁	646	624	11.99	3.77	0.32	0.48
6	A₂	259	250	0.00	0.00	0.75	0.86
7	E	3558	3439	31.86	40.87	0.75	0.86
7	E	3558	3439	31.86	40.87	0.75	0.86
8	E	2494	2411	241.13	61.89	0.75	0.86
8	E	2494	2411	241.13	61.88	0.75	0.86
9	E	1669	1613	26.29	4.45	0.75	0.86
9	E	1669	1613	26.29	4.45	0.75	0.86
10	E	1194	1154	3.50	9.99	0.75	0.86
10	E	1194	1154	3.50	9.99	0.75	0.86
11	E	1068	1032	31.28	5.63	0.75	0.86
11	E	1068	1032	31.28	5.63	0.75	0.86
12	E	650	628	1.82	0.77	0.75	0.86
12	E	650	628	1.82	0.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.930
N2	0.000	0.000	0.728
H3	0.000	-1.166	-1.243
H4	-1.009	0.583	-1.243
H5	1.009	0.583	-1.243
H6	0.000	0.947	1.093
H7	-0.821	-0.474	1.093
H8	0.821	-0.474	1.093

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6582	1.2068	1.2068	1.2068	2.2336	2.2336	2.2336
N2	1.6582		2.2898	2.2898	2.2898	1.0151	1.0151	1.0151
H3	1.2068	2.2898		2.0188	2.0188	3.1494	2.5702	2.5702
H4	1.2068	2.2898	2.0188		2.0188	2.5702	2.5702	3.1494
H5	1.2068	2.2898	2.0188	2.0188		2.5702	3.1494	2.5702
H6	2.2336	1.0151	3.1494	2.5702	2.5702		1.6411	1.6411
H7	2.2336	1.0151	2.5702	2.5702	3.1494	1.6411		1.6411
H8	2.2336	1.0151	2.5702	3.1494	2.5702	1.6411	1.6411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.039	B1	N2	H7	111.039
B1	N2	H8	111.039	N2	B1	H3	105.016
N2	B1	H4	105.016	N2	B1	H5	105.016
H3	B1	H4	113.535	H3	B1	H5	113.535
H4	B1	H5	113.535	H6	N2	H7	107.859
H6	N2	H8	107.859	H7	N2	H8	107.859

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.351
2	N	-0.061
3	H	-0.028
4	H	-0.028
5	H	-0.028
6	H	0.166
7	H	0.166
8	H	0.166

<r²>	33.279
(<r²>)^1/2	5.769

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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