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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A₁^'
1	2	no	CS cis	¹A₁^'

	hartrees
Energy at 0K	-417.342506
Energy at 298.15K	-417.346731
HF Energy	-417.342506
Nuclear repulsion energy	62.711536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4180	3785	95.96
2	A'	2489	2254	112.32
3	A'	1251	1133	20.87
4	A'	1205	1091	67.77
5	A'	993	899	56.40
6	A'	899	814	175.07
7	A"	2481	2247	183.78
8	A"	1003	908	31.75
9	A"	451	409	110.42

Atom	x (Å)	y (Å)	z (Å)
P1	-0.104	-0.556	0.000
O2	-0.104	1.068	0.000
H3	0.743	1.476	0.000
H4	0.824	-0.838	1.028
H5	0.824	-0.838	-1.028

	P1	O2	H3	H4	H5
P1		1.6241	2.2020	1.4127	1.4127
O2	1.6241		0.9406	2.3556	2.3556
H3	2.2020	0.9406		2.5335	2.5335
H4	1.4127	2.3556	2.5335		2.0555
H5	1.4127	2.3556	2.5335	2.0555

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

using model chemistry: HF/6-31G(2df,p)

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	-417.342301
Energy at 298.15K	-417.346370
HF Energy	-417.342301
Nuclear repulsion energy	62.643591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4200	3803	143.01
2	A'	2530	2291	94.23
3	A'	1255	1136	34.88
4	A'	1232	1115	153.00
5	A'	1002	907	31.56
6	A'	890	806	136.83
7	A"	2521	2283	144.48
8	A"	1011	915	9.35
9	A"	296	268	105.05

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.560	0.000
O2	0.038	1.071	0.000
H3	0.913	1.413	0.000
H4	-0.894	-0.792	1.028
H5	-0.894	-0.792	-1.028

	P1	O2	H3	H4	H5
P1		1.6313	2.1586	1.4068	1.4068
O2	1.6313		0.9397	2.3235	2.3235
H3	2.1586	0.9397		3.0310	3.0310
H4	1.4068	2.3235	3.0310		2.0561
H5	1.4068	2.3235	3.0310	2.0561

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	115.727		O2	P1	H4	101.508
O2	P1	H5	101.508		H4	P1	H5	93.353

Number	Element	Mulliken
1	P	0.192
2	O	-0.562
3	H	0.346
4	H	0.012
5	H	0.012

	x	y	z	Total
	2.182	0.230	0.000	2.194
CHELPG
AIM
ESP

	x	y	z
x	3.479	-0.170	0.000
y	-0.170	3.666	0.000
z	0.000	0.000	3.733

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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