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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	-418.339235
Energy at 298.15K	-418.343357
HF Energy	-418.339235
Nuclear repulsion energy	61.438990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3860	3718	58.25
2	A'	2316	2231	124.27
3	A'	1144	1102	17.35
4	A'	1097	1057	67.21
5	A'	905	871	39.48
6	A'	796	767	157.10
7	A"	2320	2235	166.00
8	A"	909	876	24.48
9	A"	432	416	128.64

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.568	0.000
O2	-0.107	1.093	0.000
H3	0.765	1.496	0.000
H4	0.851	-0.860	1.027
H5	0.851	-0.860	-1.027

	P1	O2	H3	H4	H5
P1		1.6608	2.2409	1.4345	1.4345
O2	1.6608		0.9607	2.4056	2.4056
H3	2.2409	0.9607		2.5721	2.5721
H4	1.4345	2.4056	2.5721		2.0544
H5	1.4345	2.4056	2.5721	2.0544

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

using model chemistry: B3PW91/6-311G**

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	-418.339403
Energy at 298.15K	-418.343341
HF Energy	-418.339403
Nuclear repulsion energy	61.297123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3892	3748	98.59
2	A'	2373	2285	97.57
3	A'	1145	1102	48.95
4	A'	1129	1088	88.67
5	A'	908	874	23.98
6	A'	788	758	111.65
7	A"	2372	2284	121.95
8	A"	933	899	2.10
9	A"	258	248	104.25

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.574	0.000
O2	0.039	1.100	0.000
H3	0.949	1.405	0.000
H4	-0.927	-0.794	1.026
H5	-0.927	-0.794	-1.026

	P1	O2	H3	H4	H5
P1		1.6744	2.1786	1.4267	1.4267
O2	1.6744		0.9595	2.3613	2.3613
H3	2.1786	0.9595		3.0676	3.0676
H4	1.4267	2.3613	3.0676		2.0530
H5	1.4267	2.3613	3.0676	2.0530

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.834		O2	P1	H4	101.753
O2	P1	H5	101.753		H4	P1	H5	91.461

Number	Element	Mulliken
1	P	0.385
2	O	-0.579
3	H	0.289
4	H	-0.047
5	H	-0.047

	x	y	z	Total
	2.254	0.016	0.000	2.254
CHELPG
AIM
ESP

	x	y	z
x	3.774	-0.306	0.000
y	-0.306	3.817	0.000
z	0.000	0.000	3.854

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

using model chemistry: B3PW91/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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