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	hartrees
Energy at 0K	-83.226903
Energy at 298.15K	-83.233749
HF Energy	-83.226903
Nuclear repulsion energy	40.773701

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	3499	3352	2.05	125.94	0.00	0.01
2	A₁	2447	2344	55.39	266.09	0.02	0.03
3	A₁	1333	1277	119.09	1.97	0.27	0.42
4	A₁	1189	1139	122.30	1.61	0.11	0.21
5	A₁	686	657	9.08	4.80	0.34	0.51
6	A₂	259	248	0.00	0.00	0.75	0.86
7	E	3605	3454	37.03	36.40	0.75	0.86
7	E	3605	3454	37.03	36.41	0.75	0.86
8	E	2503	2398	249.69	64.73	0.75	0.86
8	E	2503	2398	249.69	64.58	0.75	0.86
9	E	1670	1600	27.50	3.31	0.75	0.86
9	E	1670	1600	27.50	3.31	0.75	0.86
10	E	1186	1137	3.26	3.92	0.75	0.86
10	E	1186	1137	3.26	3.96	0.75	0.86
11	E	1071	1026	28.27	1.15	0.75	0.86
11	E	1071	1026	28.27	1.14	0.75	0.86
12	E	651	624	1.54	0.28	0.75	0.86
12	E	651	624	1.54	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.919
N2	0.000	0.000	0.722
H3	0.000	-1.167	-1.237
H4	-1.011	0.584	-1.237
H5	1.011	0.584	-1.237
H6	0.000	0.946	1.084
H7	-0.819	-0.473	1.084
H8	0.819	-0.473	1.084

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6417	1.2096	1.2096	1.2096	2.2156	2.2156	2.2156
N2	1.6417		2.2807	2.2807	2.2807	1.0127	1.0127	1.0127
H3	1.2096	2.2807		2.0215	2.0215	3.1389	2.5575	2.5575
H4	1.2096	2.2807	2.0215		2.0215	2.5575	2.5575	3.1389
H5	1.2096	2.2807	2.0215	2.0215		2.5575	3.1389	2.5575
H6	2.2156	1.0127	3.1389	2.5575	2.5575		1.6383	1.6383
H7	2.2156	1.0127	2.5575	2.5575	3.1389	1.6383		1.6383
H8	2.2156	1.0127	2.5575	3.1389	2.5575	1.6383	1.6383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.930	B1	N2	H7	110.930
B1	N2	H8	110.930	N2	B1	H3	105.226
N2	B1	H4	105.226	N2	B1	H5	105.226
H3	B1	H4	113.362	H3	B1	H5	113.362
H4	B1	H5	113.362	H6	N2	H7	107.974
H6	N2	H8	107.974	H7	N2	H8	107.974

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

using model chemistry: mPW1PW91/aug-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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Number	Element	Mulliken
1	B	-0.221
2	N	0.313
3	H	-0.097
4	H	-0.097
5	H	-0.097
6	H	0.067
7	H	0.067
8	H	0.067

<r²>	32.918
(<r²>)^1/2	5.737

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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