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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	-417.415723
Energy at 298.15K	-417.419716
HF Energy	-417.224083
Nuclear repulsion energy	58.435883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3726	3494	17.07
2	A'	2204	2067	160.73
3	A'	1153	1081	16.63
4	A'	1108	1039	71.44
5	A'	889	834	62.72
6	A'	720	675	74.09
7	A"	2216	2079	232.50
8	A"	835	783	18.80
9	A"	361	339	170.69

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.611	0.000
O2	-0.107	1.162	0.000
H3	0.759	1.606	0.000
H4	0.853	-0.870	1.069
H5	0.853	-0.870	-1.069

	P1	O2	H3	H4	H5
P1		1.7721	2.3799	1.4598	1.4598
O2	1.7721		0.9736	2.4878	2.4878
H3	2.3799	0.9736		2.6982	2.6982
H4	1.4598	2.4878	2.6982		2.1378
H5	1.4598	2.4878	2.6982	2.1378

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

using model chemistry: CISD/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	-417.419176
Energy at 298.15K	-417.423043
HF Energy	-417.226882
Nuclear repulsion energy	58.360259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3756	3522	48.13
2	A'	2279	2137	120.61
3	A'	1164	1091	111.89
4	A'	1120	1050	33.78
5	A'	882	827	13.75
6	A'	719	674	59.86
7	A"	2287	2145	168.06
8	A"	872	817	1.08
9	A"	247	231	168.15

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.618	0.000
O2	0.039	1.167	0.000
H3	0.941	1.532	0.000
H4	-0.922	-0.798	1.067
H5	-0.922	-0.798	-1.067

	P1	O2	H3	H4	H5
P1		1.7852	2.3312	1.4473	1.4473
O2	1.7852		0.9724	2.4337	2.4337
H3	2.3312	0.9724		3.1677	3.1677
H4	1.4473	2.4337	3.1677		2.1340
H5	1.4473	2.4337	3.1677	2.1340

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	117.168		O2	P1	H4	100.221
O2	P1	H5	100.221		H4	P1	H5	94.148

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	112.029		O2	P1	H4	97.132
O2	P1	H5	97.132		H4	P1	H5	94.992

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

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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