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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	-418.367289
Energy at 298.15K	-418.371409
HF Energy	-418.367289
Nuclear repulsion energy	61.869517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3852	3713	61.43
2	A'	2316	2232	100.99
3	A'	1140	1099	10.25
4	A'	1100	1061	43.64
5	A'	911	878	19.16
6	A'	814	784	162.08
7	A"	2320	2236	135.96
8	A"	916	883	17.62
9	A"	418	403	95.32

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.563	0.000
O2	-0.107	1.083	0.000
H3	0.767	1.482	0.000
H4	0.850	-0.848	1.023
H5	0.850	-0.848	-1.023

	P1	O2	H3	H4	H5
P1		1.6467	2.2241	1.4294	1.4294
O2	1.6467		0.9604	2.3855	2.3855
H3	2.2241	0.9604		2.5454	2.5454
H4	1.4294	2.3855	2.5454		2.0456
H5	1.4294	2.3855	2.5454	2.0456

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

using model chemistry: B3PW91/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	-418.367328
Energy at 298.15K	-418.371295
HF Energy	-418.367328
Nuclear repulsion energy	61.771349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3881	3741	109.67
2	A'	2360	2275	81.69
3	A'	1147	1106	55.94
4	A'	1137	1097	59.41
5	A'	911	878	22.70
6	A'	812	782	117.38
7	A"	2360	2275	108.30
8	A"	932	899	2.52
9	A"	271	261	83.89

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.569	0.000
O2	0.039	1.088	0.000
H3	0.946	1.401	0.000
H4	-0.926	-0.784	1.023
H5	-0.926	-0.784	-1.023

	P1	O2	H3	H4	H5
P1		1.6569	2.1689	1.4234	1.4234
O2	1.6569		0.9593	2.3417	2.3417
H3	2.1689	0.9593		3.0541	3.0541
H4	1.4234	2.3417	3.0541		2.0470
H5	1.4234	2.3417	3.0541	2.0470

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.521		O2	P1	H4	101.464
O2	P1	H5	101.464		H4	P1	H5	91.378

Number	Element	Mulliken
1	P	0.202
2	O	-0.378
3	H	0.208
4	H	-0.016
5	H	-0.016

	x	y	z	Total
	1.973	0.219	0.000	1.985
CHELPG
AIM
ESP

	x	y	z
x	4.242	-0.220	0.000
y	-0.220	4.335	0.000
z	0.000	0.000	4.261

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

using model chemistry: B3PW91/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)