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	hartrees
Energy at 0K	-83.123897
Energy at 298.15K	-83.130723
HF Energy	-83.019717
Nuclear repulsion energy	40.468307

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	3467	3467	1.86	131.45	0.00	0.00
2	A₁	2451	2451	58.00	268.55	0.02	0.03
3	A₁	1326	1326	125.23	1.16	0.29	0.45
4	A₁	1191	1191	135.19	1.44	0.15	0.27
5	A₁	647	647	13.84	5.99	0.35	0.52
6	A₂	264	264	0.00	0.00	0.75	0.86
7	E	3588	3588	33.47	36.62	0.75	0.86
7	E	3588	3588	33.46	36.63	0.75	0.86
8	E	2508	2508	267.05	65.82	0.75	0.86
8	E	2508	2508	267.05	65.82	0.75	0.86
9	E	1654	1654	25.34	3.34	0.75	0.86
9	E	1654	1654	25.34	3.36	0.75	0.86
10	E	1194	1194	6.70	3.94	0.75	0.86
10	E	1194	1194	6.70	3.94	0.75	0.86
11	E	1063	1063	29.02	1.35	0.75	0.86
11	E	1063	1063	29.00	1.35	0.75	0.86
12	E	642	642	1.47	0.34	0.75	0.86
12	E	642	642	1.47	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.932
N2	0.000	0.000	0.728
H3	0.000	-1.176	-1.241
H4	-1.019	0.588	-1.241
H5	1.019	0.588	-1.241
H6	0.000	0.949	1.096
H7	-0.822	-0.475	1.096
H8	0.822	-0.475	1.096

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6601	1.2160	1.2160	1.2160	2.2395	2.2395	2.2395
N2	1.6601		2.2934	2.2934	2.2934	1.0183	1.0183	1.0183
H3	1.2160	2.2934		2.0371	2.0371	3.1591	2.5749	2.5749
H4	1.2160	2.2934	2.0371		2.0371	2.5749	2.5749	3.1591
H5	1.2160	2.2934	2.0371	2.0371		2.5749	3.1591	2.5749
H6	2.2395	1.0183	3.1591	2.5749	2.5749		1.6444	1.6444
H7	2.2395	1.0183	2.5749	2.5749	3.1591	1.6444		1.6444
H8	2.2395	1.0183	2.5749	3.1591	2.5749	1.6444	1.6444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.198	B1	N2	H7	111.198
B1	N2	H8	111.198	N2	B1	H3	104.713
N2	B1	H4	104.713	N2	B1	H5	104.713
H3	B1	H4	113.781	H3	B1	H5	113.781
H4	B1	H5	113.781	H6	N2	H7	107.691
H6	N2	H8	107.691	H7	N2	H8	107.691

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

using model chemistry: B2PLYP=FULL/daug-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/daug-cc-pVDZ

States and conformations

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