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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A₁^'
1	2	no	CS cis	¹A₁^'

	hartrees
Energy at 0K	-417.819401
Energy at 298.15K	-417.823562
HF Energy	-417.399275
Nuclear repulsion energy	62.146203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3952	3952	70.92
2	A'	2397	2397	94.53
3	A'	1171	1171	9.29
4	A'	1138	1138	48.12
5	A'	941	941	29.85
6	A'	848	848	167.29
7	A"	2398	2398	136.51
8	A"	949	949	22.45
9	A"	426	426	96.19

Atom	x (Å)	y (Å)	z (Å)
P1	-0.106	-0.562	0.000
O2	-0.106	1.080	0.000
H3	0.766	1.468	0.000
H4	0.838	-0.841	1.021
H5	0.838	-0.841	-1.021

	P1	O2	H3	H4	H5
P1		1.6418	2.2090	1.4184	1.4184
O2	1.6418		0.9548	2.3719	2.3719
H3	2.2090	0.9548		2.5256	2.5256
H4	1.4184	2.3719	2.5256		2.0416
H5	1.4184	2.3719	2.5256	2.0416

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

using model chemistry: MP3/cc-pV(T+d)Z

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	-417.819172
Energy at 298.15K	-417.823176
HF Energy	-417.398640
Nuclear repulsion energy	62.072796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3975	3975	115.04
2	A'	2434	2434	77.05
3	A'	1180	1180	80.60
4	A'	1170	1170	46.64
5	A'	938	938	26.73
6	A'	842	842	119.69
7	A"	2432	2432	108.79
8	A"	957	957	4.47
9	A"	278	278	87.84

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.566	0.000
O2	0.038	1.084	0.000
H3	0.940	1.396	0.000
H4	-0.913	-0.785	1.022
H5	-0.913	-0.785	-1.022

	P1	O2	H3	H4	H5
P1		1.6500	2.1591	1.4129	1.4129
O2	1.6500		0.9539	2.3324	2.3324
H3	2.1591	0.9539		3.0382	3.0382
H4	1.4129	2.3324	3.0382		2.0431
H5	1.4129	2.3324	3.0382	2.0431

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.944		O2	P1	H4	101.376
O2	P1	H5	101.376		H4	P1	H5	92.057

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	109.087		O2	P1	H4	98.898
O2	P1	H5	98.898		H4	P1	H5	92.614

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

using model chemistry: MP3/cc-pV(T+d)Z

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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