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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	-417.057440
Energy at 298.15K	-417.061493
HF Energy	-417.057440
Nuclear repulsion energy	60.787050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3694	3653	58.63
2	A'	2211	2186	104.22
3	A'	1078	1066	3.45
4	A'	1046	1035	45.44
5	A'	861	852	12.21
6	A'	795	787	140.59
7	A"	2225	2201	138.54
8	A"	862	852	12.89
9	A"	401	397	105.93

Atom	x (Å)	y (Å)	z (Å)
P1	-0.111	-0.572	0.000
O2	-0.111	1.104	0.000
H3	0.794	1.473	0.000
H4	0.877	-0.867	1.033
H5	0.877	-0.867	-1.033

	P1	O2	H3	H4	H5
P1		1.6761	2.2363	1.4600	1.4600
O2	1.6761		0.9776	2.4350	2.4350
H3	2.2363	0.9776		2.5591	2.5591
H4	1.4600	2.4350	2.5591		2.0666
H5	1.4600	2.4350	2.5591	2.0666

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

using model chemistry: LSDA/cc-pVDZ

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	-417.058431
Energy at 298.15K	-417.062304
HF Energy	-417.058431
Nuclear repulsion energy	60.676238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3725	3684	107.09
2	A'	2262	2237	82.50
3	A'	1104	1092	84.44
4	A'	1071	1059	14.22
5	A'	860	850	14.99
6	A'	797	789	92.74
7	A"	2270	2245	106.49
8	A"	889	879	0.34
9	A"	235	232	76.82

Atom	x (Å)	y (Å)	z (Å)
P1	0.041	-0.578	0.000
O2	0.041	1.111	0.000
H3	0.981	1.375	0.000
H4	-0.958	-0.792	1.033
H5	-0.958	-0.792	-1.033

	P1	O2	H3	H4	H5
P1		1.6891	2.1679	1.4521	1.4521
O2	1.6891		0.9765	2.3836	2.3836
H3	2.1679	0.9765		3.0852	3.0852
H4	1.4521	2.3836	3.0852		2.0657
H5	1.4521	2.3836	3.0852	2.0657

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	112.161		O2	P1	H4	101.652
O2	P1	H5	101.652		H4	P1	H5	90.107

Number	Element	Mulliken
1	P	0.142
2	O	-0.343
3	H	0.193
4	H	0.004
5	H	0.004

	x	y	z	Total
	2.097	0.146	0.000	2.102
CHELPG
AIM
ESP

	x	y	z
x	3.807	-0.388	0.000
y	-0.388	3.923	0.000
z	0.000	0.000	3.922

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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