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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	-24.082345
Energy at 298.15K	-24.086450
HF Energy	-23.785483
Nuclear repulsion energy	20.732703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3783	3605	47.19
2	A'	2351	2240	120.96
3	A'	1166	1111	23.82
4	A'	1128	1075	41.25
5	A'	914	871	57.58
6	A'	778	741	129.93
7	A"	2369	2257	157.70
8	A"	903	861	15.47
9	A"	421	401	124.76

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.582	0.000
O2	-0.109	1.118	0.000
H3	0.794	1.481	0.000
H4	0.854	-0.851	1.039
H5	0.854	-0.851	-1.039

	P1	O2	H3	H4	H5
P1		1.6999	2.2520	1.4419	1.4419
O2	1.6999		0.9733	2.4259	2.4259
H3	2.2520	0.9733		2.5541	2.5541
H4	1.4419	2.4259	2.5541		2.0773
H5	1.4419	2.4259	2.5541	2.0773

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

using model chemistry: MP2/CEP-121G*

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	-24.083153
Energy at 298.15K	-24.087089
HF Energy	-23.785227
Nuclear repulsion energy	20.709485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3807	3627	88.83
2	A'	2396	2283	91.87
3	A'	1174	1119	123.53
4	A'	1166	1111	27.03
5	A'	909	866	23.85
6	A'	768	731	100.96
7	A"	2410	2296	112.75
8	A"	922	879	1.13
9	A"	263	251	111.75

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.588	0.000
O2	0.039	1.122	0.000
H3	0.969	1.406	0.000
H4	-0.931	-0.785	1.039
H5	-0.931	-0.785	-1.039

	P1	O2	H3	H4	H5
P1		1.7098	2.1997	1.4349	1.4349
O2	1.7098		0.9723	2.3784	2.3784
H3	2.1997	0.9723		3.0802	3.0802
H4	1.4349	2.3784	3.0802		2.0779
H5	1.4349	2.3784	3.0802	2.0779

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	111.905		O2	P1	H4	100.775
O2	P1	H5	100.775		H4	P1	H5	92.166

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	106.966		O2	P1	H4	97.898
O2	P1	H5	97.898		H4	P1	H5	92.782

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

using model chemistry: MP2/CEP-121G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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