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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A₁^'
1	2	yes	CS cis	¹A₁^'

	hartrees
Energy at 0K	-418.370429
Energy at 298.15K	-418.374538
HF Energy	-418.370429
Nuclear repulsion energy	61.200805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3815	3666	35.59
2	A'	2306	2216	145.90
3	A'	1162	1116	12.68
4	A'	1125	1081	69.37
5	A'	909	874	49.94
6	A'	796	765	138.76
7	A"	2312	2221	198.48
8	A"	895	860	19.60
9	A"	424	407	117.49

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.570	0.000
O2	-0.108	1.099	0.000
H3	0.777	1.489	0.000
H4	0.849	-0.865	1.029
H5	0.849	-0.865	-1.029

	P1	O2	H3	H4	H5
P1		1.6691	2.2413	1.4355	1.4355
O2	1.6691		0.9666	2.4151	2.4151
H3	2.2413	0.9666		2.5708	2.5708
H4	1.4355	2.4151	2.5708		2.0571
H5	1.4355	2.4151	2.5708	2.0571

All results from a given calculation for H₂POH (Phosphinous acid)

using model chemistry: B3LYP/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	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

	hartrees
Energy at 0K	-418.371584
Energy at 298.15K	-418.375513
HF Energy	-418.371584
Nuclear repulsion energy	61.097510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3850	3699	76.78
2	A'	2367	2274	116.66
3	A'	1163	1117	43.91
4	A'	1159	1113	117.18
5	A'	918	882	20.29
6	A'	789	758	105.18
7	A"	2367	2274	150.64
8	A"	925	888	1.50
9	A"	253	243	95.89

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.576	0.000
O2	0.039	1.105	0.000
H3	0.957	1.402	0.000
H4	-0.926	-0.799	1.028
H5	-0.926	-0.799	-1.028

	P1	O2	H3	H4	H5
P1		1.6811	2.1808	1.4272	1.4272
O2	1.6811		0.9651	2.3693	2.3693
H3	2.1808	0.9651		3.0737	3.0737
H4	1.4272	2.3693	3.0737		2.0555
H5	1.4272	2.3693	3.0737	2.0555

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.821		O2	P1	H4	101.877
O2	P1	H5	101.877		H4	P1	H5	91.539

Number	Element	Mulliken
1	P	0.410
2	O	-0.610
3	H	0.324
4	H	-0.062
5	H	-0.062

	x	y	z	Total
	2.264	0.025	0.000	2.264
CHELPG
AIM
ESP

	x	y	z
x	3.290	-0.281	0.000
y	-0.281	3.706	0.000
z	0.000	0.000	3.511

All results from a given calculation for H2POH (Phosphinous acid)

using model chemistry: B3LYP/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for H₂POH (Phosphinous acid)