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	hartrees
Energy at 0K	-83.201859
Energy at 298.15K	-83.208705
HF Energy	-83.201859
Nuclear repulsion energy	40.642979

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	3490	3490	1.38	129.74	0.00	0.01
2	A₁	2436	2436	56.57	267.45	0.01	0.03
3	A₁	1320	1320	122.21	2.02	0.29	0.45
4	A₁	1177	1177	113.87	1.83	0.13	0.22
5	A₁	680	680	9.17	4.89	0.34	0.51
6	A₂	267	267	0.00	0.00	0.75	0.86
7	E	3608	3608	34.32	37.54	0.75	0.86
7	E	3608	3608	34.33	37.47	0.75	0.86
8	E	2500	2500	258.61	68.08	0.75	0.86
8	E	2500	2500	258.65	68.04	0.75	0.86
9	E	1648	1648	26.31	3.40	0.75	0.86
9	E	1648	1648	26.31	3.40	0.75	0.86
10	E	1175	1175	3.41	4.22	0.75	0.86
10	E	1175	1175	3.41	4.24	0.75	0.86
11	E	1062	1062	29.02	1.14	0.75	0.86
11	E	1062	1062	29.04	1.14	0.75	0.86
12	E	647	647	1.77	0.29	0.75	0.86
12	E	647	647	1.77	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.921
N2	0.000	0.000	0.722
H3	0.000	-1.176	-1.238
H4	-1.019	0.588	-1.238
H5	1.019	0.588	-1.238
H6	0.000	0.948	1.089
H7	-0.821	-0.474	1.089
H8	0.821	-0.474	1.089

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6430	1.2182	1.2182	1.2182	2.2222	2.2222	2.2222
N2	1.6430		2.2856	2.2856	2.2856	1.0165	1.0165	1.0165
H3	1.2182	2.2856		2.0375	2.0375	3.1504	2.5651	2.5651
H4	1.2182	2.2856	2.0375		2.0375	2.5651	2.5651	3.1504
H5	1.2182	2.2856	2.0375	2.0375		2.5651	3.1504	2.5651
H6	2.2222	1.0165	3.1504	2.5651	2.5651		1.6420	1.6420
H7	2.2222	1.0165	2.5651	2.5651	3.1504	1.6420		1.6420
H8	2.2222	1.0165	2.5651	3.1504	2.5651	1.6420	1.6420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.150	B1	N2	H7	111.150
B1	N2	H8	111.150	N2	B1	H3	105.065
N2	B1	H4	105.065	N2	B1	H5	105.065
H3	B1	H4	113.495	H3	B1	H5	113.495
H4	B1	H5	113.495	H6	N2	H7	107.741
H6	N2	H8	107.741	H7	N2	H8	107.741

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

using model chemistry: mPW1PW91/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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Number	Element	Mulliken
1	B	-2.149
2	N	-0.698
3	H	0.678
4	H	0.678
5	H	0.678
6	H	0.271
7	H	0.271
8	H	0.271

	x	y	z	Total
	0.000	0.000	5.321	5.321
CHELPG
AIM
ESP

<r²>	33.090
(<r²>)^1/2	5.752

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

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

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