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	hartrees
Energy at 0K	-83.173237
Energy at 298.15K	-83.180094
HF Energy	-83.045402
Nuclear repulsion energy	40.714780

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	3486	3332	3.83	103.90	0.00	0.00
2	A₁	2474	2364	63.46	193.39	0.03	0.05
3	A₁	1340	1281	115.36	2.47	0.28	0.44
4	A₁	1210	1157	131.39	0.32	0.72	0.84
5	A₁	665	636	12.12	4.30	0.31	0.47
6	A₂	265	253	0.00	0.00	0.75	0.86
7	E	3597	3438	36.27	37.06	0.75	0.86
7	E	3597	3438	36.26	37.06	0.75	0.86
8	E	2527	2415	243.75	58.84	0.75	0.86
8	E	2527	2415	243.75	58.84	0.75	0.86
9	E	1682	1608	26.38	4.18	0.75	0.86
9	E	1682	1608	26.38	4.18	0.75	0.86
10	E	1214	1161	3.82	9.99	0.75	0.86
10	E	1214	1161	3.82	9.99	0.75	0.86
11	E	1079	1032	32.22	5.19	0.75	0.86
11	E	1079	1032	32.23	5.19	0.75	0.86
12	E	654	625	1.64	0.74	0.75	0.86
12	E	654	625	1.64	0.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.926
N2	0.000	0.000	0.726
H3	0.000	-1.162	-1.239
H4	-1.007	0.581	-1.239
H5	1.007	0.581	-1.239
H6	0.000	0.946	1.089
H7	-0.819	-0.473	1.089
H8	0.819	-0.473	1.089

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6521	1.2036	1.2036	1.2036	2.2257	2.2257	2.2257
N2	1.6521		2.2826	2.2826	2.2826	1.0128	1.0128	1.0128
H3	1.2036	2.2826		2.0133	2.0133	3.1400	2.5616	2.5616
H4	1.2036	2.2826	2.0133		2.0133	2.5616	2.5616	3.1400
H5	1.2036	2.2826	2.0133	2.0133		2.5616	3.1400	2.5616
H6	2.2257	1.0128	3.1400	2.5616	2.5616		1.6380	1.6380
H7	2.2257	1.0128	2.5616	2.5616	3.1400	1.6380		1.6380
H8	2.2257	1.0128	2.5616	3.1400	2.5616	1.6380	1.6380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.980	B1	N2	H7	110.980
B1	N2	H8	110.980	N2	B1	H3	105.042
N2	B1	H4	105.042	N2	B1	H5	105.042
H3	B1	H4	113.514	H3	B1	H5	113.514
H4	B1	H5	113.514	H6	N2	H7	107.921
H6	N2	H8	107.921	H7	N2	H8	107.921

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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-pVTZ

States and conformations

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