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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	-418.095634
Energy at 298.15K	-418.099705
HF Energy	-418.095634
Nuclear repulsion energy	60.682833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3628	3568	25.64
2	A'	2239	2202	155.90
3	A'	1139	1120	6.84
4	A'	1109	1091	67.78
5	A'	882	867	45.11
6	A'	769	756	118.90
7	A"	2250	2213	202.62
8	A"	860	846	16.48
9	A"	424	417	114.57

Atom	x (Å)	y (Å)	z (Å)
P1	-0.110	-0.573	0.000
O2	-0.110	1.109	0.000
H3	0.795	1.483	0.000
H4	0.862	-0.877	1.033
H5	0.862	-0.877	-1.033

	P1	O2	H3	H4	H5
P1		1.6825	2.2466	1.4503	1.4503
O2	1.6825		0.9791	2.4406	2.4406
H3	2.2466	0.9791		2.5770	2.5770
H4	1.4503	2.4406	2.5770		2.0653
H5	1.4503	2.4406	2.5770	2.0653

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

using model chemistry: PBEPBEultrafine/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	-418.097317
Energy at 298.15K	-418.101189
HF Energy	-418.097317
Nuclear repulsion energy	60.567280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3614	66.93
2	A'	2300	2262	123.79
3	A'	1156	1136	125.98
4	A'	1135	1116	24.30
5	A'	885	871	17.84
6	A'	762	750	89.47
7	A"	2304	2266	153.84
8	A"	894	880	0.36
9	A"	237	233	89.03

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.581	0.000
O2	0.039	1.116	0.000
H3	0.978	1.388	0.000
H4	-0.943	-0.801	1.031
H5	-0.943	-0.801	-1.031

	P1	O2	H3	H4	H5
P1		1.6963	2.1811	1.4412	1.4412
O2	1.6963		0.9770	2.3879	2.3879
H3	2.1811	0.9770		3.0895	3.0895
H4	1.4412	2.3879	3.0895		2.0624
H5	1.4412	2.3879	3.0895	2.0624

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	112.445		O2	P1	H4	102.093
O2	P1	H5	102.093		H4	P1	H5	90.800

Number	Element	Mulliken
1	P	0.261
2	O	-0.652
3	H	0.409
4	H	-0.009
5	H	-0.009

	x	y	z	Total
	2.321	0.121	0.000	2.324
CHELPG
AIM
ESP

	x	y	z
x	3.378	-0.305	0.000
y	-0.305	3.831	0.000
z	0.000	0.000	3.540

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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