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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	-418.444827
Energy at 298.15K	-418.448934
HF Energy	-418.444827
Nuclear repulsion energy	61.433327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3820	3692	54.93
2	A'	2301	2224	109.84
3	A'	1143	1105	12.55
4	A'	1107	1070	41.96
5	A'	909	878	28.40
6	A'	794	768	147.81
7	A"	2304	2227	148.02
8	A"	909	879	16.36
9	A"	412	398	96.26

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.569	0.000
O2	-0.107	1.093	0.000
H3	0.769	1.491	0.000
H4	0.850	-0.849	1.026
H5	0.850	-0.849	-1.026

	P1	O2	H3	H4	H5
P1		1.6627	2.2387	1.4315	1.4315
O2	1.6627		0.9619	2.3969	2.3969
H3	2.2387	0.9619		2.5568	2.5568
H4	1.4315	2.3969	2.5568		2.0526
H5	1.4315	2.3969	2.5568	2.0526

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

using model chemistry: B3LYP/cc-pVTZ

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	-418.444888
Energy at 298.15K	-418.448838
HF Energy	-418.444888
Nuclear repulsion energy	61.332795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3850	3722	101.60
2	A'	2347	2268	89.33
3	A'	1149	1111	45.26
4	A'	1143	1105	73.35
5	A'	911	881	18.40
6	A'	789	763	112.84
7	A"	2346	2268	118.62
8	A"	928	897	2.14
9	A"	264	256	82.88

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.575	0.000
O2	0.039	1.098	0.000
H3	0.947	1.413	0.000
H4	-0.926	-0.786	1.027
H5	-0.926	-0.786	-1.027

	P1	O2	H3	H4	H5
P1		1.6731	2.1857	1.4253	1.4253
O2	1.6731		0.9606	2.3527	2.3527
H3	2.1857	0.9606		3.0657	3.0657
H4	1.4253	2.3527	3.0657		2.0538
H5	1.4253	2.3527	3.0657	2.0538

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.410		O2	P1	H4	101.284
O2	P1	H5	101.284		H4	P1	H5	91.604

Number	Element	Mulliken
1	P	0.214
2	O	-0.399
3	H	0.209
4	H	-0.012
5	H	-0.012

	x	y	z	Total
	1.935	0.089	0.000	1.937
CHELPG
AIM
ESP

	x	y	z
x	4.254	-0.225	0.000
y	-0.225	4.368	0.000
z	0.000	0.000	4.277

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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