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	hartrees
Energy at 0K	-83.132360
Energy at 298.15K	-83.139210
HF Energy	-83.018089
Nuclear repulsion energy	40.685624

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	3498	3498	5.34	84.58	0.00	0.00
2	A₁	2498	2498	66.85	109.93	0.03	0.06
3	A₁	1339	1339	109.42	4.38	0.27	0.43
4	A₁	1221	1221	118.31	2.79	0.70	0.82
5	A₁	668	668	11.24	3.72	0.25	0.40
6	A₂	268	268	0.00	0.00	0.75	0.86
7	E	3615	3615	36.17	40.79	0.75	0.86
7	E	3615	3615	36.17	40.79	0.75	0.86
8	E	2563	2563	210.73	47.41	0.75	0.86
8	E	2563	2563	210.74	47.41	0.75	0.86
9	E	1685	1685	25.69	6.29	0.75	0.86
9	E	1685	1685	25.69	6.29	0.75	0.86
10	E	1223	1223	4.00	13.70	0.75	0.86
10	E	1223	1223	4.00	13.70	0.75	0.86
11	E	1085	1085	32.01	7.14	0.75	0.86
11	E	1085	1085	32.01	7.14	0.75	0.86
12	E	649	649	3.37	0.26	0.75	0.86
12	E	649	649	3.37	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.927
N2	0.000	0.000	0.724
H3	0.000	-1.167	-1.233
H4	-1.011	0.583	-1.233
H5	1.011	0.583	-1.233
H6	0.000	0.947	1.089
H7	-0.820	-0.473	1.089
H8	0.820	-0.473	1.089

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6515	1.2063	1.2063	1.2063	2.2278	2.2278	2.2278
N2	1.6515		2.2787	2.2787	2.2787	1.0148	1.0148	1.0148
H3	1.2063	2.2787		2.0210	2.0210	3.1403	2.5588	2.5588
H4	1.2063	2.2787	2.0210		2.0210	2.5588	2.5588	3.1403
H5	1.2063	2.2787	2.0210	2.0210		2.5588	3.1403	2.5588
H6	2.2278	1.0148	3.1403	2.5588	2.5588		1.6399	1.6399
H7	2.2278	1.0148	2.5588	2.5588	3.1403	1.6399		1.6399
H8	2.2278	1.0148	2.5588	3.1403	2.5588	1.6399	1.6399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.091	B1	N2	H7	111.091
B1	N2	H8	111.091	N2	B1	H3	104.689
N2	B1	H4	104.689	N2	B1	H5	104.689
H3	B1	H4	113.801	H3	B1	H5	113.801
H4	B1	H5	113.801	H6	N2	H7	107.804
H6	N2	H8	107.804	H7	N2	H8	107.804

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

States and conformations

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