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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	-418.458965
Energy at 298.15K	-418.463058
HF Energy	-418.458965
Nuclear repulsion energy	61.608792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3821	3702	60.32
2	A'	2305	2233	105.88
3	A'	1144	1108	13.94
4	A'	1099	1065	39.65
5	A'	909	880	26.94
6	A'	793	768	155.62
7	A"	2307	2235	134.87
8	A"	914	886	16.74
9	A"	399	387	94.55

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.568	0.000
O2	-0.107	1.089	0.000
H3	0.763	1.497	0.000
H4	0.847	-0.848	1.025
H5	0.847	-0.848	-1.025

	P1	O2	H3	H4	H5
P1		1.6567	2.2401	1.4282	1.4282
O2	1.6567		0.9607	2.3905	2.3905
H3	2.2401	0.9607		2.5605	2.5605
H4	1.4282	2.3905	2.5605		2.0496
H5	1.4282	2.3905	2.5605	2.0496

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

using model chemistry: B3LYP/cc-pVQZ

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	-418.459086
Energy at 298.15K	-418.463036
HF Energy	-418.459086
Nuclear repulsion energy	61.512921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3854	3733	109.37
2	A'	2351	2277	85.26
3	A'	1150	1114	27.23
4	A'	1138	1103	92.45
5	A'	912	884	20.97
6	A'	788	764	117.89
7	A"	2349	2276	106.40
8	A"	930	901	2.55
9	A"	265	257	84.85

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.573	0.000
O2	0.039	1.094	0.000
H3	0.942	1.419	0.000
H4	-0.923	-0.783	1.025
H5	-0.923	-0.783	-1.025

	P1	O2	H3	H4	H5
P1		1.6670	2.1871	1.4220	1.4220
O2	1.6670		0.9594	2.3451	2.3451
H3	2.1871	0.9594		3.0624	3.0624
H4	1.4220	2.3451	3.0624		2.0506
H5	1.4220	2.3451	3.0624	2.0506

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	115.106		O2	P1	H4	101.332
O2	P1	H5	101.332		H4	P1	H5	91.705

Number	Element	Mulliken
1	P	0.392
2	O	-0.525
3	H	0.244
4	H	-0.055
5	H	-0.055

	x	y	z	Total
	1.930	0.111	0.000	1.934
CHELPG
AIM
ESP

	x	y	z
x	4.609	-0.163	0.000
y	-0.163	4.722	0.000
z	0.000	0.000	4.528

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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