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	hartrees
Energy at 0K	-83.110089
Energy at 298.15K	-83.116940
HF Energy	-83.010981
Nuclear repulsion energy	40.448666

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	3474	3330	4.39	96.20	0.00	0.00
2	A₁	2462	2360	73.75	163.89	0.03	0.06
3	A₁	1326	1271	100.08	4.92	0.34	0.51
4	A₁	1192	1143	108.02	2.69	0.67	0.80
5	A₁	662	634	12.50	3.34	0.32	0.49
6	A₂	278	266	0.00	0.00	0.75	0.86
7	E	3593	3444	35.43	46.70	0.75	0.86
7	E	3593	3444	35.43	46.70	0.75	0.86
8	E	2526	2421	253.79	58.22	0.75	0.86
8	E	2526	2421	253.80	58.22	0.75	0.86
9	E	1658	1589	21.30	7.46	0.75	0.86
9	E	1658	1589	21.30	7.46	0.75	0.86
10	E	1188	1139	3.08	15.18	0.75	0.86
10	E	1188	1139	3.08	15.18	0.75	0.86
11	E	1067	1023	37.30	10.76	0.75	0.86
11	E	1067	1023	37.30	10.76	0.75	0.86
12	E	650	623	1.97	1.29	0.75	0.86
12	E	650	623	1.97	1.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.929
N2	0.000	0.000	0.724
H3	0.000	-1.180	-1.242
H4	-1.022	0.590	-1.242
H5	1.022	0.590	-1.242
H6	0.000	0.950	1.100
H7	-0.823	-0.475	1.100
H8	0.823	-0.475	1.100

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6535	1.2205	1.2205	1.2205	2.2401	2.2401	2.2401
N2	1.6535		2.2928	2.2928	2.2928	1.0214	1.0214	1.0214
H3	1.2205	2.2928		2.0436	2.0436	3.1650	2.5796	2.5796
H4	1.2205	2.2928	2.0436		2.0436	2.5796	2.5796	3.1650
H5	1.2205	2.2928	2.0436	2.0436		2.5796	3.1650	2.5796
H6	2.2401	1.0214	3.1650	2.5796	2.5796		1.6455	1.6455
H7	2.2401	1.0214	2.5796	2.5796	3.1650	1.6455		1.6455
H8	2.2401	1.0214	2.5796	3.1650	2.5796	1.6455	1.6455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.547	B1	N2	H7	111.547
B1	N2	H8	111.547	N2	B1	H3	104.831
N2	B1	H4	104.831	N2	B1	H5	104.831
H3	B1	H4	113.686	H3	B1	H5	113.686
H4	B1	H5	113.686	H6	N2	H7	107.318
H6	N2	H8	107.318	H7	N2	H8	107.318

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for BH3NH3 (borane ammonia)

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

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