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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	-417.931752
Energy at 298.15K	-417.935876
HF Energy	-417.408263
Nuclear repulsion energy	62.017008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3865	3697	81.51
2	A'	2406	2301	90.79
3	A'	1173	1121	17.83
4	A'	1102	1054	32.20
5	A'	923	883	25.71
6	A'	817	782	175.02
7	A"	2410	2305	110.21
8	A"	940	899	19.18
9	A"	410	392	86.50

Atom	x (Å)	y (Å)	z (Å)
P1	-0.106	-0.565	0.000
O2	-0.106	1.084	0.000
H3	0.769	1.477	0.000
H4	0.834	-0.838	1.015
H5	0.834	-0.838	-1.015

	P1	O2	H3	H4	H5
P1		1.6485	2.2212	1.4105	1.4105
O2	1.6485		0.9590	2.3684	2.3684
H3	2.2212	0.9590		2.5290	2.5290
H4	1.4105	2.3684	2.5290		2.0302
H5	1.4105	2.3684	2.5290	2.0302

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

using model chemistry: MP2=FULL/aug-cc-pVQZ

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	-417.932148
Energy at 298.15K	-417.936130
HF Energy	-417.408062
Nuclear repulsion energy	61.957161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3890	3720	129.61
2	A'	2447	2340	71.44
3	A'	1181	1129	24.38
4	A'	1142	1092	92.97
5	A'	920	880	28.72
6	A'	815	779	126.34
7	A"	2448	2341	84.65
8	A"	955	913	4.12
9	A"	275	263	90.77

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.570	0.000
O2	0.038	1.087	0.000
H3	0.942	1.404	0.000
H4	-0.910	-0.776	1.016
H5	-0.910	-0.776	-1.016

	P1	O2	H3	H4	H5
P1		1.6568	2.1707	1.4048	1.4048
O2	1.6568		0.9580	2.3239	2.3239
H3	2.1707	0.9580		3.0352	3.0352
H4	1.4048	2.3239	3.0352		2.0314
H5	1.4048	2.3239	3.0352	2.0314

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.212		O2	P1	H4	101.184
O2	P1	H5	101.184		H4	P1	H5	92.051

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	109.299		O2	P1	H4	98.427
O2	P1	H5	98.427		H4	P1	H5	92.613

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

using model chemistry: MP2=FULL/aug-cc-pVQZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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