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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	-417.637528
Energy at 298.15K	-417.641658
HF Energy	-417.329382
Nuclear repulsion energy	61.085208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3880	3650	67.22
2	A'	2468	2322	139.67
3	A'	1194	1123	33.57
4	A'	1110	1044	40.17
5	A'	931	876	56.40
6	A'	790	743	169.75
7	A"	2474	2327	163.19
8	A"	925	870	22.10
9	A"	431	406	123.81

Atom	x (Å)	y (Å)	z (Å)
P1	-0.106	-0.578	0.000
O2	-0.106	1.104	0.000
H3	0.772	1.508	0.000
H4	0.830	-0.839	1.028
H5	0.830	-0.839	-1.028

	P1	O2	H3	H4	H5
P1		1.6821	2.2628	1.4138	1.4138
O2	1.6821		0.9660	2.3892	2.3892
H3	2.2628	0.9660		2.5630	2.5630
H4	1.4138	2.3892	2.5630		2.0550
H5	1.4138	2.3892	2.5630	2.0550

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

using model chemistry: MP2/6-31+G**

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	-417.638507
Energy at 298.15K	-417.642474
HF Energy	-417.329631
Nuclear repulsion energy	61.004754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3905	3673	111.49
2	A'	2517	2368	105.22
3	A'	1195	1124	30.23
4	A'	1146	1078	125.91
5	A'	915	861	26.37
6	A'	782	736	129.12
7	A"	2520	2370	117.71
8	A"	940	884	2.97
9	A"	279	262	128.83

Atom	x (Å)	y (Å)	z (Å)
P1	0.037	-0.583	0.000
O2	0.037	1.109	0.000
H3	0.947	1.430	0.000
H4	-0.902	-0.779	1.029
H5	-0.902	-0.779	-1.029

	P1	O2	H3	H4	H5
P1		1.6921	2.2093	1.4069	1.4069
O2	1.6921		0.9650	2.3462	2.3462
H3	2.2093	0.9650		3.0592	3.0592
H4	1.4069	2.3462	3.0592		2.0573
H5	1.4069	2.3462	3.0592	2.0573

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.696		O2	P1	H4	100.665
O2	P1	H5	100.665		H4	P1	H5	93.233

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	109.442		O2	P1	H4	97.997
O2	P1	H5	97.997		H4	P1	H5	93.963

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

using model chemistry: MP2/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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