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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	-418.181484
Energy at 298.15K	-418.185547
HF Energy	-418.181484
Nuclear repulsion energy	61.217227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3708	3708	45.52
2	A'	2233	2233	103.44
3	A'	1102	1102	6.89
4	A'	1075	1075	40.09
5	A'	876	876	18.49
6	A'	770	770	141.34
7	A"	2240	2240	131.78
8	A"	877	877	14.10
9	A"	401	401	90.32

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.569	0.000
O2	-0.109	1.097	0.000
H3	0.783	1.480	0.000
H4	0.864	-0.858	1.026
H5	0.864	-0.858	-1.026

	P1	O2	H3	H4	H5
P1		1.6657	2.2351	1.4431	1.4431
O2	1.6657		0.9709	2.4121	2.4121
H3	2.2351	0.9709		2.5544	2.5544
H4	1.4431	2.4121	2.5544		2.0525
H5	1.4431	2.4121	2.5544	2.0525

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

using model chemistry: PBEPBEultrafine/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	-418.181681
Energy at 298.15K	-418.185589
HF Energy	-418.181681
Nuclear repulsion energy	61.092093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3742	3742	92.28
2	A'	2275	2275	83.69
3	A'	1121	1121	86.05
4	A'	1102	1102	18.78
5	A'	877	877	16.01
6	A'	769	769	104.82
7	A"	2278	2278	105.70
8	A"	898	898	1.09
9	A"	256	256	73.87

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.576	0.000
O2	0.040	1.102	0.000
H3	0.965	1.394	0.000
H4	-0.942	-0.787	1.027
H5	-0.942	-0.787	-1.027

	P1	O2	H3	H4	H5
P1		1.6779	2.1757	1.4368	1.4368
O2	1.6779		0.9697	2.3642	2.3642
H3	2.1757	0.9697		3.0737	3.0737
H4	1.4368	2.3642	3.0737		2.0541
H5	1.4368	2.3642	3.0737	2.0541

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.279		O2	P1	H4	101.528
O2	P1	H5	101.528		H4	P1	H5	90.651

Number	Element	Mulliken
1	P	0.185
2	O	-0.357
3	H	0.207
4	H	-0.018
5	H	-0.018

	x	y	z	Total
	1.899	0.227	0.000	1.912
CHELPG
AIM
ESP

	x	y	z
x	4.402	-0.238	0.000
y	-0.238	4.534	0.000
z	0.000	0.000	4.373

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

using model chemistry: PBEPBEultrafine/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)