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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	-417.876621
Energy at 298.15K	-417.880766
HF Energy	-417.394802
Nuclear repulsion energy	61.924465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3924	3720	64.84
2	A'	2378	2255	97.41
3	A'	1169	1108	13.39
4	A'	1131	1072	41.16
5	A'	933	885	31.91
6	A'	837	793	158.53
7	A"	2380	2256	140.82
8	A"	945	896	21.21
9	A"	417	396	94.31

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.565	0.000
O2	-0.107	1.085	0.000
H3	0.770	1.467	0.000
H4	0.841	-0.838	1.021
H5	0.841	-0.838	-1.021

	P1	O2	H3	H4	H5
P1		1.6501	2.2130	1.4196	1.4196
O2	1.6501		0.9560	2.3748	2.3748
H3	2.2130	0.9560		2.5224	2.5224
H4	1.4196	2.3748	2.5224		2.0430
H5	1.4196	2.3748	2.5224	2.0430

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

using model chemistry: CCSD=FULL/cc-pVTZ

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	-417.876600
Energy at 298.15K	-417.880584
HF Energy	-417.394255
Nuclear repulsion energy	61.860367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3945	3741	106.07
2	A'	2416	2291	79.74
3	A'	1172	1111	33.59
4	A'	1165	1105	88.38
5	A'	932	883	24.57
6	A'	832	789	115.36
7	A"	2415	2290	112.97
8	A"	954	904	4.08
9	A"	268	254	86.54

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.570	0.000
O2	0.039	1.089	0.000
H3	0.943	1.397	0.000
H4	-0.915	-0.780	1.022
H5	-0.915	-0.780	-1.022

	P1	O2	H3	H4	H5
P1		1.6581	2.1640	1.4139	1.4139
O2	1.6581		0.9551	2.3341	2.3341
H3	2.1640	0.9551		3.0391	3.0391
H4	1.4139	2.3341	3.0391		2.0441
H5	1.4139	2.3341	3.0391	2.0441

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.551		O2	P1	H4	101.094
O2	P1	H5	101.094		H4	P1	H5	92.034

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	108.815		O2	P1	H4	98.579
O2	P1	H5	98.579		H4	P1	H5	92.583

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

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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