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	hartrees
Energy at 0K	-83.166666
Energy at 298.15K	-83.173502
HF Energy	-83.046085
Nuclear repulsion energy	40.647246

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	3476	3341	2.44	127.26	0.00	0.00
2	A₁	2464	2368	57.43	262.55	0.02	0.03
3	A₁	1339	1287	120.33	1.07	0.26	0.41
4	A₁	1206	1159	143.81	1.45	0.17	0.29
5	A₁	658	632	13.33	5.68	0.35	0.52
6	A₂	257	247	0.00	0.00	0.75	0.86
7	E	3586	3446	36.21	34.86	0.75	0.86
7	E	3586	3446	36.21	34.86	0.75	0.86
8	E	2516	2418	261.96	62.97	0.75	0.86
8	E	2516	2418	261.97	62.97	0.75	0.86
9	E	1678	1613	26.36	3.19	0.75	0.86
9	E	1678	1613	26.36	3.19	0.75	0.86
10	E	1208	1161	6.16	3.67	0.75	0.86
10	E	1208	1161	6.16	3.67	0.75	0.86
11	E	1074	1032	28.54	1.28	0.75	0.86
11	E	1074	1032	28.55	1.28	0.75	0.86
12	E	650	625	1.28	0.30	0.75	0.86
12	E	650	625	1.28	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.929
N2	0.000	0.000	0.727
H3	0.000	-1.166	-1.239
H4	-1.009	0.583	-1.239
H5	1.009	0.583	-1.239
H6	0.000	0.946	1.090
H7	-0.820	-0.473	1.090
H8	0.820	-0.473	1.090

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6562	1.2060	1.2060	1.2060	2.2301	2.2301	2.2301
N2	1.6562		2.2854	2.2854	2.2854	1.0137	1.0137	1.0137
H3	1.2060	2.2854		2.0188	2.0188	3.1439	2.5641	2.5641
H4	1.2060	2.2854	2.0188		2.0188	2.5641	2.5641	3.1439
H5	1.2060	2.2854	2.0188	2.0188		2.5641	3.1439	2.5641
H6	2.2301	1.0137	3.1439	2.5641	2.5641		1.6393	1.6393
H7	2.2301	1.0137	2.5641	2.5641	3.1439	1.6393		1.6393
H8	2.2301	1.0137	2.5641	3.1439	2.5641	1.6393	1.6393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.985	B1	N2	H7	110.985
B1	N2	H8	110.985	N2	B1	H3	104.877
N2	B1	H4	104.877	N2	B1	H5	104.877
H3	B1	H4	113.648	H3	B1	H5	113.648
H4	B1	H5	113.648	H6	N2	H7	107.916
H6	N2	H8	107.916	H7	N2	H8	107.916

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

using model chemistry: B2PLYP/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	0.242
2	N	0.158
3	H	-0.233
4	H	-0.233
5	H	-0.233
6	H	0.100
7	H	0.100
8	H	0.100

	x	y	z	Total
	0.000	0.000	5.260	5.260
CHELPG
AIM
ESP

<r²>	33.222
(<r²>)^1/2	5.764

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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