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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	-416.281567
Energy at 298.15K	-416.285748
HF Energy	-416.281567
Nuclear repulsion energy	61.517978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3570	3390	10.44
2	A'	2346	2228	129.47
3	A'	1210	1149	22.13
4	A'	1135	1078	80.98
5	A'	926	880	44.11
6	A'	832	790	160.22
7	A"	2342	2224	194.46
8	A"	916	870	27.05
9	A"	477	453	156.36

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.563	0.000
O2	-0.107	1.086	0.000
H3	0.769	1.544	0.000
H4	0.841	-0.897	1.020
H5	0.841	-0.897	-1.020

	P1	O2	H3	H4	H5
P1		1.6488	2.2810	1.4320	1.4320
O2	1.6488		0.9880	2.4232	2.4232
H3	2.2810	0.9880		2.6461	2.6461
H4	1.4320	2.4232	2.6461		2.0396
H5	1.4320	2.4232	2.6461	2.0396

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

using model chemistry: mPW1PW91/3-21G*

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	-416.281587
Energy at 298.15K	-416.285525
HF Energy	-416.281587
Nuclear repulsion energy	61.354467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3612	3430	50.80
2	A'	2421	2299	96.91
3	A'	1205	1144	35.21
4	A'	1154	1096	134.72
5	A'	943	896	15.81
6	A'	829	787	114.04
7	A"	2415	2293	140.32
8	A"	962	914	1.70
9	A"	237	225	115.66

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.571	0.000
O2	0.038	1.094	0.000
H3	0.960	1.446	0.000
H4	-0.919	-0.819	1.021
H5	-0.919	-0.819	-1.021

	P1	O2	H3	H4	H5
P1		1.6647	2.2169	1.4217	1.4217
O2	1.6647		0.9865	2.3708	2.3708
H3	2.2169	0.9865		3.1152	3.1152
H4	1.4217	2.3708	3.1152		2.0416
H5	1.4217	2.3708	3.1152	2.0416

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	117.583		O2	P1	H4	103.502
O2	P1	H5	103.502		H4	P1	H5	90.819

Number	Element	Mulliken
1	P	0.289
2	O	-0.628
3	H	0.377
4	H	-0.019
5	H	-0.019

	x	y	z	Total
	2.454	0.351	0.000	2.479
CHELPG
AIM
ESP

	x	y	z
x	2.927	-0.305	0.000
y	-0.305	3.500	0.000
z	0.000	0.000	3.199

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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