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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	-415.333600
Energy at 298.15K	-415.337711
HF Energy	-415.151345
Nuclear repulsion energy	59.295285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3350	4.82
2	A'	2197	2097	134.42
3	A'	1207	1152	8.82
4	A'	1145	1093	97.60
5	A'	921	879	90.81
6	A'	760	726	62.73
7	A"	2191	2091	213.06
8	A"	874	834	28.18
9	A"	432	412	146.34

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.591	0.000
O2	-0.107	1.143	0.000
H3	0.796	1.555	0.000
H4	0.836	-0.918	1.052
H5	0.836	-0.918	-1.052

	P1	O2	H3	H4	H5
P1		1.7331	2.3278	1.4500	1.4500
O2	1.7331		0.9930	2.4985	2.4985
H3	2.3278	0.9930		2.6878	2.6878
H4	1.4500	2.4985	2.6878		2.1034
H5	1.4500	2.4985	2.6878	2.1034

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

using model chemistry: MP2/3-21G

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	-415.335846
Energy at 298.15K	-415.339727
HF Energy	-415.152842
Nuclear repulsion energy	59.175713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3549	3387	37.07
2	A'	2278	2175	97.86
3	A'	1212	1157	125.44
4	A'	1168	1115	36.37
5	A'	926	884	22.82
6	A'	748	714	48.56
7	A"	2271	2168	155.53
8	A"	927	885	2.73
9	A"	221	211	121.21

Atom	x (Å)	y (Å)	z (Å)
P1	0.037	-0.599	0.000
O2	0.037	1.150	0.000
H3	0.976	1.465	0.000
H4	-0.911	-0.841	1.052
H5	-0.911	-0.841	-1.052

	P1	O2	H3	H4	H5
P1		1.7493	2.2678	1.4366	1.4366
O2	1.7493		0.9908	2.4436	2.4436
H3	2.2678	0.9908		3.1603	3.1603
H4	1.4366	2.4436	3.1603		2.1044
H5	1.4366	2.4436	3.1603	2.1044

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.528		O2	P1	H4	103.066
O2	P1	H5	103.066		H4	P1	H5	92.984

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	108.525		O2	P1	H4	99.707
O2	P1	H5	99.707		H4	P1	H5	94.180

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

using model chemistry: MP2/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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