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	hartrees
Energy at 0K	-83.054188
Energy at 298.15K	-83.061068
HF Energy	-82.650915
Nuclear repulsion energy	40.852115

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	3516	3315	4.19	111.08	0.00	0.00
2	A₁	2489	2347	59.37	219.09	0.02	0.03
3	A₁	1341	1264	134.11	0.32	0.38	0.55
4	A₁	1217	1147	139.02	0.65	0.28	0.44
5	A₁	699	659	11.05	6.09	0.30	0.46
6	A₂	267	252	0.00	0.00	0.75	0.85
7	E	3644	3435	45.93	30.09	0.75	0.86
7	E	3644	3435	45.93	30.09	0.75	0.86
8	E	2555	2408	249.99	60.17	0.75	0.86
8	E	2555	2408	249.99	60.17	0.75	0.86
9	E	1682	1586	26.89	3.02	0.75	0.86
9	E	1682	1586	26.89	3.02	0.75	0.86
10	E	1222	1152	4.34	4.33	0.75	0.86
10	E	1222	1152	4.34	4.33	0.75	0.86
11	E	1087	1025	29.25	1.15	0.75	0.86
11	E	1087	1025	29.25	1.15	0.75	0.86
12	E	658	620	1.38	0.31	0.75	0.86
12	E	658	620	1.38	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.919
N2	0.000	0.000	0.720
H3	0.000	-1.163	-1.232
H4	-1.007	0.582	-1.232
H5	1.007	0.582	-1.232
H6	0.000	0.945	1.083
H7	-0.819	-0.473	1.083
H8	0.819	-0.473	1.083

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6396	1.2043	1.2043	1.2043	2.2138	2.2138	2.2138
N2	1.6396		2.2722	2.2722	2.2722	1.0122	1.0122	1.0122
H3	1.2043	2.2722		2.0146	2.0146	3.1306	2.5500	2.5500
H4	1.2043	2.2722	2.0146		2.0146	2.5500	2.5500	3.1306
H5	1.2043	2.2722	2.0146	2.0146		2.5500	3.1306	2.5500
H6	2.2138	1.0122	3.1306	2.5500	2.5500		1.6371	1.6371
H7	2.2138	1.0122	2.5500	2.5500	3.1306	1.6371		1.6371
H8	2.2138	1.0122	2.5500	3.1306	2.5500	1.6371	1.6371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.973	B1	N2	H7	110.973
B1	N2	H8	110.973	N2	B1	H3	105.030
N2	B1	H4	105.030	N2	B1	H5	105.030
H3	B1	H4	113.523	H3	B1	H5	113.523
H4	B1	H5	113.523	H6	N2	H7	107.928
H6	N2	H8	107.928	H7	N2	H8	107.928

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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: MP2=FULL/6-311+G(3df,2p)

States and conformations

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