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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	-414.865613
Energy at 298.15K	-414.869670
HF Energy	-414.865613
Nuclear repulsion energy	59.178218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3365	3305	2.05
2	A'	2038	2001	149.24
3	A'	1150	1129	6.71
4	A'	1073	1054	82.00
5	A'	863	848	42.39
6	A'	739	725	75.71
7	A"	2052	2014	195.65
8	A"	826	811	16.60
9	A"	430	422	146.46

Atom	x (Å)	y (Å)	z (Å)
P1	-0.111	-0.585	0.000
O2	-0.111	1.139	0.000
H3	0.809	1.546	0.000
H4	0.867	-0.939	1.054
H5	0.867	-0.939	-1.054

	P1	O2	H3	H4	H5
P1		1.7239	2.3216	1.4808	1.4808
O2	1.7239		1.0060	2.5265	2.5265
H3	2.3216	1.0060		2.7001	2.7001
H4	1.4808	2.5265	2.7001		2.1088
H5	1.4808	2.5265	2.7001	2.1088

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

using model chemistry: SVWN/3-21G

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	-414.869722
Energy at 298.15K	-414.873537
HF Energy	-414.869722
Nuclear repulsion energy	59.047185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3433	3371	38.02
2	A'	2123	2085	108.89
3	A'	1159	1138	115.55
4	A'	1114	1093	20.60
5	A'	865	850	22.82
6	A'	741	728	51.12
7	A"	2130	2092	138.55
8	A"	887	871	0.11
9	A"	203	199	109.66

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.596	0.000
O2	0.039	1.148	0.000
H3	1.001	1.431	0.000
H4	-0.951	-0.838	1.050
H5	-0.951	-0.838	-1.050

	P1	O2	H3	H4	H5
P1		1.7443	2.2443	1.4631	1.4631
O2	1.7443		1.0032	2.4550	2.4550
H3	2.2443	1.0032		3.1723	3.1723
H4	1.4631	2.4550	3.1723		2.0997
H5	1.4631	2.4550	3.1723	2.0997

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.914		O2	P1	H4	103.807
O2	P1	H5	103.807		H4	P1	H5	90.801

Number	Element	Mulliken
1	P	0.302
2	O	-0.619
3	H	0.364
4	H	-0.024
5	H	-0.024

	x	y	z	Total
	2.836	0.198	0.000	2.843
CHELPG
AIM
ESP

	x	y	z
x	3.097	-0.445	0.000
y	-0.445	3.913	0.000
z	0.000	0.000	3.391

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

using model chemistry: SVWN/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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