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	hartrees
Energy at 0K	-83.092878
Energy at 298.15K	-83.099655
HF Energy	-83.092878
Nuclear repulsion energy	40.370050

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	3369	3348	0.01	152.85	0.01	0.02
2	A₁	2384	2369	50.67	266.85	0.02	0.03
3	A₁	1271	1263	96.73	4.56	0.31	0.48
4	A₁	1135	1128	104.83	1.62	0.19	0.32
5	A₁	667	663	6.55	4.77	0.32	0.49
6	A₂	261	260	0.00	0.00	0.75	0.86
7	E	3482	3460	26.63	46.25	0.75	0.86
7	E	3482	3460	26.63	46.25	0.75	0.86
8	E	2448	2433	234.95	73.37	0.75	0.86
8	E	2448	2433	234.95	73.40	0.75	0.86
9	E	1593	1583	23.99	3.83	0.75	0.86
9	E	1593	1583	23.99	3.83	0.75	0.86
10	E	1131	1124	2.53	4.58	0.75	0.86
10	E	1131	1124	2.53	4.57	0.75	0.86
11	E	1029	1022	26.59	0.91	0.75	0.86
11	E	1029	1022	26.59	0.91	0.75	0.86
12	E	626	622	1.63	0.32	0.75	0.86
12	E	626	622	1.63	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.926
N2	0.000	0.000	0.724
H3	0.000	-1.185	-1.243
H4	-1.026	0.592	-1.243
H5	1.026	0.592	-1.243
H6	0.000	0.956	1.097
H7	-0.828	-0.478	1.097
H8	0.828	-0.478	1.097

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6499	1.2267	1.2267	1.2267	2.2379	2.2379	2.2379
N2	1.6499		2.2967	2.2967	2.2967	1.0265	1.0265	1.0265
H3	1.2267	2.2967		2.0523	2.0523	3.1724	2.5817	2.5817
H4	1.2267	2.2967	2.0523		2.0523	2.5817	2.5817	3.1724
H5	1.2267	2.2967	2.0523	2.0523		2.5817	3.1724	2.5817
H6	2.2379	1.0265	3.1724	2.5817	2.5817		1.6561	1.6561
H7	2.2379	1.0265	2.5817	2.5817	3.1724	1.6561		1.6561
H8	2.2379	1.0265	2.5817	3.1724	2.5817	1.6561	1.6561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.337	B1	N2	H7	111.337
B1	N2	H8	111.337	N2	B1	H3	105.000
N2	B1	H4	105.000	N2	B1	H5	105.000
H3	B1	H4	113.548	H3	B1	H5	113.548
H4	B1	H5	113.548	H6	N2	H7	107.542
H6	N2	H8	107.542	H7	N2	H8	107.542

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	-2.536
2	N	0.112
3	H	0.761
4	H	0.761
5	H	0.761
6	H	0.047
7	H	0.047
8	H	0.047

	x	y	z	Total
	0.000	0.000	5.303	5.303
CHELPG
AIM
ESP

<r²>	33.543
(<r²>)^1/2	5.792

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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