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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	²B₂
1	2	no	D2D	²B₂

	hartrees
Energy at 0K	-27.060018
Energy at 298.15K	-27.062857
HF Energy	-26.904859
Nuclear repulsion energy	10.456187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2714	2582	31.93
2	A₁	2237	2128	92.35
3	A₁	1471	1399	53.17
4	A₁	1061	1009	0.00
5	A₂	862	820	0.00
6	B₁	2839	2701	74.96
7	B₁	1087	1034	0.99
8	B₂	2127	2024	0.06
9	B₂	736	700	0.07

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.150
H2	0.000	0.509	-1.021
H3	0.000	-0.509	-1.021
H4	-1.065	0.000	0.644
H5	1.065	0.000	0.644

	B1	H2	H3	H4	H5
B1		1.2769	1.2769	1.1741	1.1741
H2	1.2769		1.0184	2.0410	2.0410
H3	1.2769	1.0184		2.0410	2.0410
H4	1.1741	2.0410	2.0410		2.1305
H5	1.1741	2.0410	2.0410	2.1305

All results from a given calculation for BH₄ (borohydride)

using model chemistry: MP2=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D2D)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	B1	H3	47.003	H2	B1	H4	112.685
H2	B1	H5	112.685	H3	B1	H4	112.685
H3	B1	H5	112.685	H4	B1	H5	130.261

	hartrees
Energy at 0K	-27.041035
Energy at 298.15K
HF Energy	-26.880730
Nuclear repulsion energy	10.396491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2396	2279	0.00
2	A₁	1209	1150	0.00
3	B₁	1164	1107	0.00
4	B₂	2354	2240	0.73
5	B₂	923	879	4.37
6	E	2554	2430	0.46
6	E	2554	2430	0.46
7	E	547i	521i	193.77
7	E	547i	521i	193.77

	B1	H2	H3	H4	H5
B1		1.2084	1.2084	1.2084	1.2084
H2	1.2084		2.2707	1.8063	1.8063
H3	1.2084	2.2707		1.8063	1.8063
H4	1.2084	1.8063	1.8063		2.2707
H5	1.2084	1.8063	1.8063	2.2707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	B1	H3	139.961	H2	B1	H4	96.730
H2	B1	H5	96.730	H3	B1	H4	96.730
H3	B1	H5	96.730	H4	B1	H5	139.961

All results from a given calculation for BH4 (borohydride)

using model chemistry: MP2=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D2D)

All results from a given calculation for BH₄ (borohydride)