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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	-418.208134
Energy at 298.15K	-418.212253
HF Energy	-418.208134
Nuclear repulsion energy	61.703995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3882	3730	64.86
2	A'	2327	2236	97.96
3	A'	1136	1092	5.57
4	A'	1104	1061	46.02
5	A'	911	875	18.65
6	A'	818	786	156.38
7	A"	2333	2242	133.35
8	A"	915	879	17.49
9	A"	415	399	94.30

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.566	0.000
O2	-0.108	1.087	0.000
H3	0.770	1.475	0.000
H4	0.852	-0.846	1.026
H5	0.852	-0.846	-1.026

	P1	O2	H3	H4	H5
P1		1.6531	2.2215	1.4322	1.4322
O2	1.6531		0.9591	2.3895	2.3895
H3	2.2215	0.9591		2.5391	2.5391
H4	1.4322	2.3895	2.5391		2.0523
H5	1.4322	2.3895	2.5391	2.0523

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

using model chemistry: PBE1PBE/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	-418.208268
Energy at 298.15K	-418.212235
HF Energy	-418.208268
Nuclear repulsion energy	61.620337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3906	3754	112.06
2	A'	2371	2279	79.01
3	A'	1150	1105	86.39
4	A'	1135	1091	26.67
5	A'	909	873	24.45
6	A'	817	785	111.41
7	A"	2373	2281	105.96
8	A"	931	894	2.66
9	A"	271	260	84.59

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.571	0.000
O2	0.039	1.091	0.000
H3	0.947	1.399	0.000
H4	-0.927	-0.783	1.027
H5	-0.927	-0.783	-1.027

	P1	O2	H3	H4	H5
P1		1.6625	2.1688	1.4262	1.4262
O2	1.6625		0.9581	2.3459	2.3459
H3	2.1688	0.9581		3.0542	3.0542
H4	1.4262	2.3459	3.0542		2.0537
H5	1.4262	2.3459	3.0542	2.0537

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.857		O2	P1	H4	101.277
O2	P1	H5	101.277		H4	P1	H5	91.529

Number	Element	Mulliken
1	P	0.162
2	O	-0.378
3	H	0.211
4	H	0.002
5	H	0.002

	x	y	z	Total
	2.004	0.163	0.000	2.011
CHELPG
AIM
ESP

	x	y	z
x	4.240	-0.225	0.000
y	-0.225	4.331	0.000
z	0.000	0.000	4.268

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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