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	hartrees
Energy at 0K	-82.011117
Energy at 298.15K	-82.017991
HF Energy	-81.976834
Nuclear repulsion energy	40.465010

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	3602	3602	0.54	54.76	0.01	0.02
2	A₁	2900	2900	24.67	27.64	0.06	0.11
3	A₁	1494	1494	104.15	9.66	0.43	0.61
4	A₁	1434	1434	125.71	1.18	0.51	0.68
5	A₁	789	789	3.02	2.76	0.33	0.49
6	A₂	265	265	0.00	0.00	0.75	0.86
7	E	3828	3828	13.21	30.08	0.75	0.86
7	E	3828	3828	13.21	30.08	0.75	0.86
8	E	3071	3071	56.74	17.54	0.75	0.86
8	E	3071	3071	56.74	17.54	0.75	0.86
9	E	1840	1840	12.87	13.14	0.75	0.86
9	E	1840	1840	12.87	13.14	0.75	0.86
10	E	1476	1476	12.75	12.19	0.75	0.86
10	E	1476	1476	12.75	12.19	0.75	0.86
11	E	1221	1221	42.89	7.41	0.75	0.86
11	E	1221	1221	42.89	7.41	0.75	0.86
12	E	738	738	16.44	0.94	0.75	0.86
12	E	738	738	16.44	0.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.936
N2	0.000	0.000	0.717
H3	0.000	-1.136	-1.226
H4	-0.984	0.568	-1.226
H5	0.984	0.568	-1.226
H6	0.000	0.973	1.115
H7	-0.843	-0.486	1.115
H8	0.843	-0.486	1.115

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6532	1.1726	1.1726	1.1726	2.2703	2.2703	2.2703
N2	1.6532		2.2509	2.2509	2.2509	1.0512	1.0512	1.0512
H3	1.1726	2.2509		1.9678	1.9678	3.1511	2.5716	2.5716
H4	1.1726	2.2509	1.9678		1.9678	2.5716	2.5716	3.1511
H5	1.1726	2.2509	1.9678	1.9678		2.5716	3.1511	2.5716
H6	2.2703	1.0512	3.1511	2.5716	2.5716		1.6851	1.6851
H7	2.2703	1.0512	2.5716	2.5716	3.1511	1.6851		1.6851
H8	2.2703	1.0512	2.5716	3.1511	2.5716	1.6851	1.6851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	112.249	B1	N2	H7	112.249
B1	N2	H8	112.249	N2	B1	H3	104.319
N2	B1	H4	104.319	N2	B1	H5	104.319
H3	B1	H4	114.095	H3	B1	H5	114.095
H4	B1	H5	114.095	H6	N2	H7	106.556
H6	N2	H8	106.556	H7	N2	H8	106.556

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

using model chemistry: B2PLYP/STO-3G

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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You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	B	-0.005
2	N	-0.359
3	H	-0.120
4	H	-0.120
5	H	-0.120
6	H	0.241
7	H	0.241
8	H	0.241

<r²>	31.871
(<r²>)^1/2	5.645

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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