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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	-418.181894
Energy at 298.15K	-418.185924
HF Energy	-418.181894
Nuclear repulsion energy	60.804453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3704	3662	50.70
2	A'	2239	2214	98.85
3	A'	1092	1080	7.16
4	A'	1065	1053	30.80
5	A'	870	860	19.00
6	A'	750	742	140.02
7	A"	2248	2223	110.91
8	A"	872	862	12.30
9	A"	380	376	81.40

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.576	0.000
O2	-0.109	1.106	0.000
H3	0.784	1.488	0.000
H4	0.866	-0.850	1.030
H5	0.866	-0.850	-1.030

	P1	O2	H3	H4	H5
P1		1.6820	2.2484	1.4448	1.4448
O2	1.6820		0.9712	2.4165	2.4165
H3	2.2484	0.9712		2.5558	2.5558
H4	1.4448	2.4165	2.5558		2.0598
H5	1.4448	2.4165	2.5558	2.0598

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

using model chemistry: PBEPBEultrafine/aug-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	-418.182529
Energy at 298.15K	-418.186416
HF Energy	-418.182529
Nuclear repulsion energy	60.717085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3694	96.04
2	A'	2280	2254	78.97
3	A'	1113	1101	80.73
4	A'	1094	1082	18.08
5	A'	867	858	18.07
6	A'	751	742	105.83
7	A"	2285	2259	87.30
8	A"	891	881	1.52
9	A"	250	247	76.61

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.582	0.000
O2	0.040	1.110	0.000
H3	0.964	1.407	0.000
H4	-0.944	-0.780	1.031
H5	-0.944	-0.780	-1.031

	P1	O2	H3	H4	H5
P1		1.6925	2.1928	1.4386	1.4386
O2	1.6925		0.9700	2.3671	2.3671
H3	2.1928	0.9700		3.0793	3.0793
H4	1.4386	2.3671	3.0793		2.0611
H5	1.4386	2.3671	3.0793	2.0611

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.117		O2	P1	H4	100.945
O2	P1	H5	100.945		H4	P1	H5	90.932

Number	Element	Mulliken
1	P	0.265
2	O	-0.463
3	H	0.163
4	H	0.018
5	H	0.018

	x	y	z	Total
	1.889	0.069	0.000	1.891
CHELPG
AIM
ESP

	x	y	z
x	5.281	-0.134	0.000
y	-0.134	5.472	0.000
z	0.000	0.000	5.029

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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