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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	-418.211170
Energy at 298.15K	-418.215130
HF Energy	-418.211170
Nuclear repulsion energy	58.408329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3507	15.59
2	A'	2173	2081	184.93
3	A'	1136	1088	3.65
4	A'	1098	1052	72.68
5	A'	866	829	43.19
6	A'	691	662	74.89
7	A"	2200	2107	241.39
8	A"	817	782	11.01
9	A"	356	341	158.85

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.609	0.000
O2	-0.109	1.163	0.000
H3	0.774	1.584	0.000
H4	0.866	-0.874	1.059
H5	0.866	-0.874	-1.059

	P1	O2	H3	H4	H5
P1		1.7721	2.3637	1.4636	1.4636
O2	1.7721		0.9777	2.4945	2.4945
H3	2.3637	0.9777		2.6782	2.6782
H4	1.4636	2.4945	2.6782		2.1187
H5	1.4636	2.4945	2.6782	2.1187

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

using model chemistry: B3PW91/6-31G

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	-418.215665
Energy at 298.15K	-418.219511
HF Energy	-418.215665
Nuclear repulsion energy	58.327380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3543	49.96
2	A'	2261	2165	136.50
3	A'	1146	1098	101.73
4	A'	1123	1076	27.03
5	A'	862	826	17.07
6	A'	699	669	56.17
7	A"	2279	2183	170.54
8	A"	865	828	0.24
9	A"	245	234	154.92

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.618	0.000
O2	0.040	1.169	0.000
H3	0.959	1.498	0.000
H4	-0.939	-0.792	1.055
H5	-0.939	-0.792	-1.055

	P1	O2	H3	H4	H5
P1		1.7873	2.3067	1.4494	1.4494
O2	1.7873		0.9763	2.4322	2.4322
H3	2.3067	0.9763		3.1552	3.1552
H4	1.4494	2.4322	3.1552		2.1101
H5	1.4494	2.4322	3.1552	2.1101

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	115.484		O2	P1	H4	100.443
O2	P1	H5	100.443		H4	P1	H5	92.737

Number	Element	Mulliken
1	P	0.470
2	O	-0.761
3	H	0.386
4	H	-0.047
5	H	-0.047

	x	y	z	Total
	2.877	-0.641	0.000	2.947
CHELPG
AIM
ESP

	x	y	z
x	3.257	-0.311	0.000
y	-0.311	3.996	0.000
z	0.000	0.000	3.511

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

using model chemistry: B3PW91/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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