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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	-418.143291
Energy at 298.15K	-418.147385
HF Energy	-418.143291
Nuclear repulsion energy	60.856884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3664	3625	20.87
2	A'	2195	2172	149.08
3	A'	1135	1124	11.69
4	A'	1099	1087	76.90
5	A'	884	875	45.42
6	A'	761	753	139.46
7	A"	2202	2179	183.76
8	A"	870	861	22.12
9	A"	441	437	142.56

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.572	0.000
O2	-0.109	1.102	0.000
H3	0.769	1.522	0.000
H4	0.864	-0.875	1.033
H5	0.864	-0.875	-1.033

	P1	O2	H3	H4	H5
P1		1.6742	2.2707	1.4511	1.4511
O2	1.6742		0.9726	2.4337	2.4337
H3	2.2707	0.9726		2.6123	2.6123
H4	1.4511	2.4337	2.6123		2.0669
H5	1.4511	2.4337	2.6123	2.0669

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

using model chemistry: PBEPBE/6-311G*

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	-418.143679
Energy at 298.15K	-418.147560
HF Energy	-418.143679
Nuclear repulsion energy	60.636800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3709	3670	59.90
2	A'	2262	2239	113.67
3	A'	1141	1129	113.67
4	A'	1130	1119	32.84
5	A'	888	878	17.50
6	A'	747	739	101.46
7	A"	2263	2239	134.17
8	A"	905	895	0.22
9	A"	241	238	110.70

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.582	0.000
O2	0.040	1.111	0.000
H3	0.959	1.426	0.000
H4	-0.942	-0.795	1.033
H5	-0.942	-0.795	-1.033

	P1	O2	H3	H4	H5
P1		1.6930	2.2075	1.4410	1.4410
O2	1.6930		0.9709	2.3800	2.3800
H3	2.2075	0.9709		3.0999	3.0999
H4	1.4410	2.3800	3.0999		2.0658
H5	1.4410	2.3800	3.0999	2.0658

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	115.598		O2	P1	H4	102.046
O2	P1	H5	102.046		H4	P1	H5	90.826

Number	Element	Mulliken
1	P	0.222
2	O	-0.684
3	H	0.413
4	H	0.025
5	H	0.025

	x	y	z	Total
	2.345	0.138	0.000	2.349
CHELPG
AIM
ESP

	x	y	z
x	3.862	-0.337	0.000
y	-0.337	3.925	0.000
z	0.000	0.000	3.864

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

using model chemistry: PBEPBE/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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