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	hartrees
Energy at 0K	-83.199183
Energy at 298.15K	-83.206024
HF Energy	-83.199183
Nuclear repulsion energy	40.271596

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	3433	3303	0.77	96.39	0.01	0.01
2	A₁	2471	2377	63.96	127.51	0.03	0.06
3	A₁	1368	1316	164.62	10.54	0.16	0.27
4	A₁	1197	1152	112.89	7.61	0.73	0.84
5	A₁	651	626	17.21	1.60	0.27	0.42
6	A₂	255	245	0.00	0.00	0.75	0.86
7	E	3572	3436	23.60	50.28	0.75	0.86
7	E	3572	3436	23.60	50.28	0.75	0.86
8	E	2532	2436	274.66	51.89	0.75	0.86
8	E	2532	2436	274.66	51.88	0.75	0.86
9	E	1739	1673	39.54	10.66	0.75	0.86
9	E	1739	1673	39.53	10.66	0.75	0.86
10	E	1214	1168	3.38	20.19	0.75	0.86
10	E	1214	1168	3.38	20.19	0.75	0.86
11	E	1095	1053	54.12	17.97	0.75	0.86
11	E	1095	1053	54.12	17.97	0.75	0.86
12	E	669	644	2.10	0.67	0.75	0.86
12	E	669	644	2.10	0.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.940
N2	0.000	0.000	0.743
H3	0.000	-1.171	-1.249
H4	-1.014	0.586	-1.249
H5	1.014	0.586	-1.249
H6	0.000	0.962	1.082
H7	-0.833	-0.481	1.082
H8	0.833	-0.481	1.082

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6833	1.2111	1.2111	1.2111	2.2400	2.2400	2.2400
N2	1.6833		2.3107	2.3107	2.3107	1.0205	1.0205	1.0205
H3	1.2111	2.3107		2.0285	2.0285	3.1603	2.5702	2.5702
H4	1.2111	2.3107	2.0285		2.0285	2.5702	2.5702	3.1603
H5	1.2111	2.3107	2.0285	2.0285		2.5702	3.1603	2.5702
H6	2.2400	1.0205	3.1603	2.5702	2.5702		1.6670	1.6670
H7	2.2400	1.0205	2.5702	2.5702	3.1603	1.6670		1.6670
H8	2.2400	1.0205	2.5702	3.1603	2.5702	1.6670	1.6670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	109.426	B1	N2	H7	109.426
B1	N2	H8	109.426	N2	B1	H3	104.765
N2	B1	H4	104.765	N2	B1	H5	104.765
H3	B1	H4	113.739	H3	B1	H5	113.739
H4	B1	H5	113.739	H6	N2	H7	109.517
H6	N2	H8	109.517	H7	N2	H8	109.517

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

using model chemistry: TPSSh/6-31G

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	0.016
2	N	-0.810
3	H	-0.096
4	H	-0.096
5	H	-0.096
6	H	0.361
7	H	0.361
8	H	0.361

<r²>	33.295
(<r²>)^1/2	5.770

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

using model chemistry: TPSSh/6-31G

States and conformations

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