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	hartrees
Energy at 0K	-83.145546
Energy at 298.15K	-83.152421
HF Energy	-83.042315
Nuclear repulsion energy	40.569176

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	3481	3322	4.25	103.00	0.00	0.00
2	A₁	2473	2361	66.97	179.29	0.03	0.06
3	A₁	1358	1296	111.29	5.40	0.32	0.49
4	A₁	1210	1155	137.81	0.67	0.26	0.41
5	A₁	654	624	16.31	3.94	0.34	0.51
6	A₂	283	270	0.00	0.00	0.75	0.86
7	E	3592	3428	32.64	41.62	0.75	0.86
7	E	3592	3428	32.64	41.62	0.75	0.86
8	E	2529	2414	255.35	56.82	0.75	0.86
8	E	2529	2414	255.36	56.82	0.75	0.86
9	E	1678	1601	26.89	6.73	0.75	0.86
9	E	1678	1601	26.89	6.73	0.75	0.86
10	E	1211	1156	5.26	9.84	0.75	0.86
10	E	1211	1156	5.26	9.84	0.75	0.86
11	E	1084	1035	38.46	7.36	0.75	0.86
11	E	1084	1035	38.46	7.36	0.75	0.86
12	E	657	627	1.70	0.28	0.75	0.86
12	E	657	627	1.70	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.933
N2	0.000	0.000	0.729
H3	0.000	-1.167	-1.240
H4	-1.011	0.583	-1.240
H5	1.011	0.583	-1.240
H6	0.000	0.947	1.094
H7	-0.820	-0.473	1.094
H8	0.820	-0.473	1.094

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6613	1.2069	1.2069	1.2069	2.2373	2.2373	2.2373
N2	1.6613		2.2890	2.2890	2.2890	1.0150	1.0150	1.0150
H3	1.2069	2.2890		2.0213	2.0213	3.1496	2.5701	2.5701
H4	1.2069	2.2890	2.0213		2.0213	2.5701	2.5701	3.1496
H5	1.2069	2.2890	2.0213	2.0213		2.5701	3.1496	2.5701
H6	2.2373	1.0150	3.1496	2.5701	2.5701		1.6400	1.6400
H7	2.2373	1.0150	2.5701	2.5701	3.1496	1.6400		1.6400
H8	2.2373	1.0150	2.5701	3.1496	2.5701	1.6400	1.6400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.120	B1	N2	H7	111.120
B1	N2	H8	111.120	N2	B1	H3	104.778
N2	B1	H4	104.778	N2	B1	H5	104.778
H3	B1	H4	113.729	H3	B1	H5	113.729
H4	B1	H5	113.729	H6	N2	H7	107.773
H6	N2	H8	107.773	H7	N2	H8	107.774

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

using model chemistry: B2PLYP/TZVP

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	-0.081
2	N	-0.411
3	H	-0.089
4	H	-0.089
5	H	-0.089
6	H	0.253
7	H	0.253
8	H	0.253

<r²>	33.349
(<r²>)^1/2	5.775

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

using model chemistry: B2PLYP/TZVP

States and conformations

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