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	hartrees
Energy at 0K	-83.195815
Energy at 298.15K	-83.202654
HF Energy	-83.195815
Nuclear repulsion energy	40.648035

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	3510	3340	3.85	94.47	0.00	0.00
2	A₁	2476	2356	67.79	118.50	0.03	0.06
3	A₁	1339	1274	125.92	8.74	0.27	0.43
4	A₁	1191	1133	92.30	5.56	0.69	0.82
5	A₁	675	642	11.00	2.34	0.27	0.43
6	A₂	270	257	0.00	0.00	0.75	0.86
7	E	3636	3460	36.45	48.27	0.75	0.86
7	E	3636	3460	36.45	48.27	0.75	0.86
8	E	2543	2420	227.45	49.48	0.75	0.86
8	E	2543	2420	227.45	49.48	0.75	0.86
9	E	1684	1602	31.03	8.18	0.75	0.86
9	E	1684	1602	31.03	8.18	0.75	0.86
10	E	1198	1139	1.64	18.42	0.75	0.86
10	E	1198	1139	1.64	18.42	0.75	0.86
11	E	1076	1024	42.93	11.63	0.75	0.86
11	E	1076	1024	42.93	11.63	0.75	0.86
12	E	649	618	3.28	0.58	0.75	0.86
12	E	649	618	3.28	0.58	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	-1.170	-1.238
H4	-1.013	0.585	-1.238
H5	1.013	0.585	-1.238
H6	0.000	0.948	1.088
H7	-0.821	-0.474	1.088
H8	0.821	-0.474	1.088

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6500	1.2113	1.2113	1.2113	2.2249	2.2249	2.2249
N2	1.6500		2.2850	2.2850	2.2850	1.0153	1.0153	1.0153
H3	1.2113	2.2850		2.0270	2.0270	3.1457	2.5625	2.5625
H4	1.2113	2.2850	2.0270		2.0270	2.5625	2.5625	3.1457
H5	1.2113	2.2850	2.0270	2.0270		2.5625	3.1457	2.5625
H6	2.2249	1.0153	3.1457	2.5625	2.5625		1.6424	1.6424
H7	2.2249	1.0153	2.5625	2.5625	3.1457	1.6424		1.6424
H8	2.2249	1.0153	2.5625	3.1457	2.5625	1.6424	1.6424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.934	B1	N2	H7	110.934
B1	N2	H8	110.934	N2	B1	H3	104.954
N2	B1	H4	104.954	N2	B1	H5	104.954
H3	B1	H4	113.585	H3	B1	H5	113.585
H4	B1	H5	113.585	H6	N2	H7	107.970
H6	N2	H8	107.970	H7	N2	H8	107.970

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

using model chemistry: mPW1PW91/6-31G**

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	-0.043
2	N	-0.638
3	H	-0.095
4	H	-0.095
5	H	-0.095
6	H	0.322
7	H	0.322
8	H	0.322

<r²>	32.713
(<r²>)^1/2	5.720

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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