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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	-417.839101
Energy at 298.15K	-417.834818
HF Energy	-417.309848
Nuclear repulsion energy	62.219999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4116	4116	74.50
2	A'	2560	2560	163.57
3	A'	1282	1282	27.55
4	A'	1221	1221	92.80
5	A'	998	998	87.99
6	A'	883	883	180.02
7	A"	2548	2548	255.97
8	A"	999	999	35.72
9	A"	460	460	160.86

Atom	x (Å)	y (Å)	z (Å)
P1	-0.104	-0.565	0.000
O2	-0.104	1.079	0.000
H3	0.735	1.510	0.000
H4	0.824	-0.831	1.026
H5	0.824	-0.831	-1.026

	P1	O2	H3	H4	H5
P1		1.6443	2.2389	1.4081	1.4081
O2	1.6443		0.9434	2.3580	2.3580
H3	2.2389	0.9434		2.5578	2.5578
H4	1.4081	2.3580	2.5578		2.0517
H5	1.4081	2.3580	2.5578	2.0517

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

using model chemistry: CBS-Q

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	-417.839265
Energy at 298.15K	-417.843432
HF Energy	-417.309748
Nuclear repulsion energy	62.142132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4137	4137	117.61
2	A'	2615	2615	133.62
3	A'	1279	1279	43.34
4	A'	1240	1240	204.43
5	A'	1000	1000	34.81
6	A'	873	873	138.51
7	A"	2604	2604	192.31
8	A"	1009	1009	7.51
9	A"	292	292	142.29

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.568	0.000
O2	0.038	1.084	0.000
H3	0.907	1.448	0.000
H4	-0.886	-0.798	1.027
H5	-0.886	-0.798	-1.027

	P1	O2	H3	H4	H5
P1		1.6523	2.1953	1.4008	1.4008
O2	1.6523		0.9423	2.3353	2.3353
H3	2.1953	0.9423		3.0523	3.0523
H4	1.4008	2.3353	3.0523		2.0546
H5	1.4008	2.3353	3.0523	2.0546

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	117.215		O2	P1	H4	100.875
O2	P1	H5	100.875		H4	P1	H5	93.523

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	112.693		O2	P1	H4	99.459
O2	P1	H5	99.459		H4	P1	H5	94.334

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

using model chemistry: CBS-Q

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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