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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	-417.741990
Energy at 298.15K	-417.746117
HF Energy	-417.374801
Nuclear repulsion energy	60.967826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3844	3701
2	A'	2388	2299
3	A'	1172	1128
4	A'	1110	1069
5	A'	922	888
6	A'	792	762
7	A"	2390	2301
8	A"	929	894
9	A"	424	408

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.578	0.000
O2	-0.107	1.108	0.000
H3	0.785	1.472	0.000
H4	0.843	-0.836	1.031
H5	0.843	-0.836	-1.031

	P1	O2	H3	H4	H5
P1		1.6853	2.2356	1.4256	1.4256
O2	1.6853		0.9638	2.3964	2.3964
H3	2.2356	0.9638		2.5284	2.5284
H4	1.4256	2.3964	2.5284		2.0614
H5	1.4256	2.3964	2.5284	2.0614

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

using model chemistry: MP4/TZVP

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	-417.742525
Energy at 298.15K	-417.746484
HF Energy	-417.374293
Nuclear repulsion energy	60.870752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3863	3720
2	A'	2435	2344
3	A'	1175	1132
4	A'	1144	1101
5	A'	916	882
6	A'	781	752
7	A"	2431	2341
8	A"	941	906
9	A"	269	259

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.583	0.000
O2	0.038	1.113	0.000
H3	0.958	1.397	0.000
H4	-0.917	-0.779	1.031
H5	-0.917	-0.779	-1.031

	P1	O2	H3	H4	H5
P1		1.6955	2.1832	1.4187	1.4187
O2	1.6955		0.9629	2.3561	2.3561
H3	2.1832	0.9629		3.0515	3.0515
H4	1.4187	2.3561	3.0515		2.0614
H5	1.4187	2.3561	3.0515	2.0614

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	112.227		O2	P1	H4	100.434
O2	P1	H5	100.434		H4	P1	H5	92.603

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	107.179		O2	P1	H4	97.930
O2	P1	H5	97.930		H4	P1	H5	93.184

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

using model chemistry: MP4/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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