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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	-26.884221
Energy at 298.15K	-26.887061
HF Energy	-26.884221
Nuclear repulsion energy	10.350230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2750	2471	64.04
2	A₁	2175	1955	139.48
3	A₁	1353	1216	53.57
4	A₁	894	803	13.01
5	A₂	906	814	0.00
6	B₁	2855	2565	135.84
7	B₁	1142	1026	4.71
8	B₂	1977	1777	9.85
9	B₂	827	743	1.09

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.133
H2	0.000	0.582	-1.002
H3	0.000	-0.582	-1.002
H4	-1.055	0.000	0.670
H5	1.055	0.000	0.670

	B1	H2	H3	H4	H5
B1		1.2757	1.2757	1.1839	1.1839
H2	1.2757		1.1645	2.0611	2.0611
H3	1.2757	1.1645		2.0611	2.0611
H4	1.1839	2.0611	2.0611		2.1102
H5	1.1839	2.0611	2.0611	2.1102

All results from a given calculation for BH₄ (borohydride)

using model chemistry: HF/6-31G*

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	54.310	H2	B1	H4	113.802
H2	B1	H5	113.802	H3	B1	H4	113.802
H3	B1	H5	113.802	H4	B1	H5	126.053

	hartrees
Energy at 0K	-26.865975
Energy at 298.15K
HF Energy	-26.865975
Nuclear repulsion energy	10.285599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2399	2156	0.00
2	A₁	1221	1097	0.00
3	B₁	1261	1133	0.00
4	B₂	2301	2068	5.69
5	B₂	995	894	14.83
6	E	2429	2183	12.03
6	E	2429	2183	12.03
7	E	1005i	903i	579.50
7	E	1005i	903i	579.50

	B1	H2	H3	H4	H5
B1		1.2212	1.2212	1.2212	1.2212
H2	1.2212		2.2862	1.8308	1.8308
H3	1.2212	2.2862		1.8308	1.8308
H4	1.2212	1.8308	1.8308		2.2862
H5	1.2212	1.8308	1.8308	2.2862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	B1	H3	138.800	H2	B1	H4	97.111
H2	B1	H5	97.111	H3	B1	H4	97.111
H3	B1	H5	97.111	H4	B1	H5	138.800

Number	Element	Mulliken
1	B	-0.128
2	H	0.070
3	H	0.070
4	H	-0.005
5	H	-0.005

	x	y	z	Total
	0.000	0.000	-1.152	1.152
CHELPG
AIM
ESP

<r²>	11.859
(<r²>)^1/2	3.444

Number	Element	Mulliken
1	B	-0.282
2	H	0.070
3	H	0.070
4	H	0.070
5	H	0.070

All results from a given calculation for BH4 (borohydride)

using model chemistry: HF/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (D2D)

All results from a given calculation for BH₄ (borohydride)