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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	-23.890196
Energy at 298.15K	-23.894164
HF Energy	-23.702226
Nuclear repulsion energy	19.954306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3645	3558	20.47
2	A'	2224	2171	154.08
3	A'	1127	1100	14.61
4	A'	1106	1080	61.92
5	A'	872	851	47.57
6	A'	664	648	89.40
7	A"	2258	2204	186.76
8	A"	818	798	12.92
9	A"	359	351	167.87

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.620	0.000
O2	-0.108	1.175	0.000
H3	0.765	1.627	0.000
H4	0.861	-0.863	1.073
H5	0.861	-0.863	-1.073

	P1	O2	H3	H4	H5
P1		1.7955	2.4104	1.4669	1.4669
O2	1.7955		0.9828	2.4999	2.4999
H3	2.4104	0.9828		2.7133	2.7133
H4	1.4669	2.4999	2.7133		2.1470
H5	1.4669	2.4999	2.7133	2.1470

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

using model chemistry: MP2/CEP-121G

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	-23.892894
Energy at 298.15K	-23.896714
HF Energy	-23.703993
Nuclear repulsion energy	19.919682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3574	59.16
2	A'	2291	2236	108.80
3	A'	1124	1097	30.73
4	A'	1119	1092	98.14
5	A'	855	834	10.62
6	A'	658	642	72.06
7	A"	2320	2264	125.03
8	A"	855	834	0.01
9	A"	234	229	170.50

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.630	0.000
O2	0.040	1.184	0.000
H3	0.951	1.551	0.000
H4	-0.933	-0.785	1.071
H5	-0.933	-0.785	-1.071

	P1	O2	H3	H4	H5
P1		1.8136	2.3638	1.4552	1.4552
O2	1.8136		0.9823	2.4433	2.4433
H3	2.3638	0.9823		3.1865	3.1865
H4	1.4552	2.4433	3.1865		2.1427
H5	1.4552	2.4433	3.1865	2.1427

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	117.330		O2	P1	H4	99.548
O2	P1	H5	99.548		H4	P1	H5	94.077

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	111.975		O2	P1	H4	96.122
O2	P1	H5	96.122		H4	P1	H5	94.821

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

using model chemistry: MP2/CEP-121G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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