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	hartrees
Energy at 0K	-83.180609
Energy at 298.15K	-83.187351
HF Energy	-83.180609
Nuclear repulsion energy	40.179207

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	3383	3383	0.02	151.40	0.01	0.02
2	A₁	2350	2350	57.40	283.04	0.02	0.03
3	A₁	1286	1286	97.08	3.21	0.31	0.47
4	A₁	1148	1148	126.52	2.20	0.22	0.37
5	A₁	602	602	13.54	4.76	0.39	0.56
6	A₂	256	256	0.00	0.00	0.75	0.86
7	E	3500	3500	21.96	44.03	0.75	0.86
7	E	3500	3500	21.97	43.98	0.75	0.86
8	E	2412	2412	276.80	76.23	0.75	0.86
8	E	2412	2412	276.90	76.37	0.75	0.86
9	E	1619	1619	22.50	3.80	0.75	0.86
9	E	1619	1619	22.51	3.80	0.75	0.86
10	E	1146	1146	6.03	3.87	0.75	0.86
10	E	1146	1146	6.04	3.84	0.75	0.86
11	E	1027	1027	27.72	1.37	0.75	0.86
11	E	1027	1027	27.71	1.37	0.75	0.86
12	E	624	624	1.67	0.37	0.75	0.86
12	E	624	624	1.67	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.943
N2	0.000	0.000	0.734
H3	0.000	-1.186	-1.248
H4	-1.027	0.593	-1.248
H5	1.027	0.593	-1.248
H6	0.000	0.951	1.107
H7	-0.824	-0.476	1.107
H8	0.824	-0.476	1.107

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6773	1.2249	1.2249	1.2249	2.2600	2.2600	2.2600
N2	1.6773		2.3100	2.3100	2.3100	1.0219	1.0219	1.0219
H3	1.2249	2.3100		2.0550	2.0550	3.1804	2.5939	2.5939
H4	1.2249	2.3100	2.0550		2.0550	2.5939	2.5939	3.1804
H5	1.2249	2.3100	2.0550	2.0550		2.5939	3.1804	2.5939
H6	2.2600	1.0219	3.1804	2.5939	2.5939		1.6480	1.6480
H7	2.2600	1.0219	2.5939	2.5939	3.1804	1.6480		1.6480
H8	2.2600	1.0219	2.5939	3.1804	2.5939	1.6480	1.6480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.388	B1	N2	H7	111.388
B1	N2	H8	111.388	N2	B1	H3	104.402
N2	B1	H4	104.402	N2	B1	H5	104.402
H3	B1	H4	114.029	H3	B1	H5	114.029
H4	B1	H5	114.029	H6	N2	H7	107.489
H6	N2	H8	107.489	H7	N2	H8	107.489

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

using model chemistry: B97D3/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	-2.548
2	N	-0.750
3	H	0.845
4	H	0.845
5	H	0.845
6	H	0.254
7	H	0.254
8	H	0.254

	x	y	z	Total
	0.000	0.000	5.229	5.229
CHELPG
AIM
ESP

<r²>	33.835
(<r²>)^1/2	5.817

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

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

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