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	hartrees
Energy at 0K	-83.164572
Energy at 298.15K	-83.171408
HF Energy	-83.164572
Nuclear repulsion energy	40.690161

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	3496	3349	1.92	126.29	0.00	0.01
2	A₁	2447	2344	56.13	256.91	0.02	0.03
3	A₁	1314	1258	123.66	1.97	0.30	0.47
4	A₁	1176	1126	114.43	1.26	0.09	0.17
5	A₁	684	656	8.57	4.89	0.32	0.48
6	A₂	264	253	0.00	0.00	0.75	0.86
7	E	3615	3463	35.77	37.57	0.75	0.86
7	E	3615	3463	35.77	37.56	0.75	0.86
8	E	2510	2404	261.15	65.99	0.75	0.86
8	E	2510	2404	261.19	65.99	0.75	0.86
9	E	1645	1575	26.26	3.29	0.75	0.86
9	E	1645	1575	26.26	3.29	0.75	0.86
10	E	1176	1127	3.99	4.65	0.75	0.86
10	E	1176	1127	3.99	4.64	0.75	0.86
11	E	1060	1015	29.99	1.12	0.75	0.86
11	E	1060	1015	30.00	1.12	0.75	0.86
12	E	642	615	1.39	0.27	0.75	0.86
12	E	642	615	1.39	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.921
N2	0.000	0.000	0.721
H3	0.000	-1.175	-1.235
H4	-1.018	0.588	-1.235
H5	1.018	0.588	-1.235
H6	0.000	0.947	1.087
H7	-0.820	-0.474	1.087
H8	0.820	-0.474	1.087

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6416	1.2166	1.2166	1.2166	2.2196	2.2196	2.2196
N2	1.6416		2.2820	2.2820	2.2820	1.0153	1.0153	1.0153
H3	1.2166	2.2820		2.0355	2.0355	3.1457	2.5605	2.5605
H4	1.2166	2.2820	2.0355		2.0355	2.5605	2.5605	3.1457
H5	1.2166	2.2820	2.0355	2.0355		2.5605	3.1457	2.5605
H6	2.2196	1.0153	3.1457	2.5605	2.5605		1.6406	1.6406
H7	2.2196	1.0153	2.5605	2.5605	3.1457	1.6406		1.6406
H8	2.2196	1.0153	2.5605	3.1457	2.5605	1.6406	1.6406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.111	B1	N2	H7	111.111
B1	N2	H8	111.111	N2	B1	H3	104.984
N2	B1	H4	104.984	N2	B1	H5	104.984
H3	B1	H4	113.561	H3	B1	H5	113.561
H4	B1	H5	113.561	H6	N2	H7	107.783
H6	N2	H8	107.783	H7	N2	H8	107.783

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

using model chemistry: B1B95/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	-2.150
2	N	0.101
3	H	0.649
4	H	0.649
5	H	0.649
6	H	0.034
7	H	0.034
8	H	0.034

	x	y	z	Total
	0.000	0.000	5.317	5.317
CHELPG
AIM
ESP

	x	y	z
x	4.708	0.000	0.000
y	0.000	4.708	-0.000
z	0.000	-0.000	4.944

<r²>	33.062
(<r²>)^1/2	5.750

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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