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	hartrees
Energy at 0K	-83.199611
Energy at 298.15K	-83.206448
HF Energy	-83.199611
Nuclear repulsion energy	40.705786

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	3488	3488	4.90	126.56	0.00	0.00
2	A₁	2493	2493	53.61	258.67	0.01	0.02
3	A₁	1327	1327	131.80	1.72	0.18	0.31
4	A₁	1200	1200	130.16	2.26	0.13	0.23
5	A₁	682	682	11.23	4.55	0.35	0.52
6	A₂	263	263	0.00	0.00	0.75	0.86
7	E	3594	3594	45.29	33.83	0.75	0.86
7	E	3594	3594	44.97	34.63	0.75	0.86
8	E	2543	2543	255.13	63.09	0.75	0.86
8	E	2543	2543	255.05	64.05	0.75	0.86
9	E	1661	1661	27.72	3.60	0.75	0.86
9	E	1661	1661	27.74	3.44	0.75	0.86
10	E	1201	1201	4.16	2.88	0.75	0.86
10	E	1201	1201	4.12	2.88	0.75	0.86
11	E	1072	1072	27.86	1.07	0.75	0.86
11	E	1072	1072	28.04	1.13	0.75	0.86
12	E	649	649	1.68	0.48	0.75	0.86
12	E	648	648	1.61	0.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.925
N2	0.000	0.000	0.725
H3	0.000	-1.165	-1.235
H4	-1.009	0.583	-1.235
H5	1.009	0.583	-1.235
H6	0.000	0.948	1.086
H7	-0.821	-0.474	1.086
H8	0.821	-0.474	1.086

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6500	1.2058	1.2058	1.2058	2.2231	2.2231	2.2231
N2	1.6500		2.2804	2.2804	2.2804	1.0145	1.0145	1.0145
H3	1.2058	2.2804		2.0183	2.0183	3.1390	2.5571	2.5571
H4	1.2058	2.2804	2.0183		2.0183	2.5571	2.5571	3.1390
H5	1.2058	2.2804	2.0183	2.0183		2.5571	3.1390	2.5571
H6	2.2231	1.0145	3.1390	2.5571	2.5571		1.6424	1.6424
H7	2.2231	1.0145	2.5571	2.5571	3.1390	1.6424		1.6424
H8	2.2231	1.0145	2.5571	3.1390	2.5571	1.6424	1.6424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.825	B1	N2	H7	110.825
B1	N2	H8	110.825	N2	B1	H3	104.908
N2	B1	H4	104.908	N2	B1	H5	104.908
H3	B1	H4	113.623	H3	B1	H5	113.623
H4	B1	H5	113.623	H6	N2	H7	108.084
H6	N2	H8	108.084	H7	N2	H8	108.084

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

using model chemistry: M06-2X/daug-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	0.206
2	N	0.163
3	H	-0.260
4	H	-0.260
5	H	-0.260
6	H	0.137
7	H	0.137
8	H	0.137

	x	y	z	Total
	0.000	0.000	5.229	5.229
CHELPG
AIM
ESP

	x	y	z
x	4.590	0.000	0.000
y	0.000	4.589	-0.002
z	0.000	-0.002	4.855

<r²>	33.026
(<r²>)^1/2	5.747

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

using model chemistry: M06-2X/daug-cc-pVTZ

States and conformations

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