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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	-417.627186
Energy at 298.15K	-417.631305
HF Energy	-417.312099
Nuclear repulsion energy	60.976227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3739	3597
2	A'	2355	2265
3	A'	1175	1131
4	A'	1152	1108
5	A'	930	895
6	A'	806	776
7	A"	2359	2270
8	A"	899	865
9	A"	427	410

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.574	0.000
O2	-0.107	1.104	0.000
H3	0.788	1.487	0.000
H4	0.842	-0.858	1.036
H5	0.842	-0.858	-1.036

	P1	O2	H3	H4	H5
P1		1.6780	2.2467	1.4336	1.4336
O2	1.6780		0.9734	2.4133	2.4133
H3	2.2467	0.9734		2.5638	2.5638
H4	1.4336	2.4133	2.5638		2.0710
H5	1.4336	2.4133	2.5638	2.0710

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

using model chemistry: CCSD(T)/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	-417.628228
Energy at 298.15K	-417.632170
HF Energy	-417.312187
Nuclear repulsion energy	60.888623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3771	3628
2	A'	2405	2314
3	A'	1203	1157
4	A'	1162	1118
5	A'	931	896
6	A'	796	766
7	A"	2407	2315
8	A"	925	890
9	A"	260	250

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.579	0.000
O2	0.038	1.109	0.000
H3	0.963	1.408	0.000
H4	-0.918	-0.797	1.035
H5	-0.918	-0.797	-1.035

	P1	O2	H3	H4	H5
P1		1.6885	2.1921	1.4261	1.4261
O2	1.6885		0.9719	2.3705	2.3705
H3	2.1921	0.9719		3.0777	3.0777
H4	1.4261	2.3705	3.0777		2.0709
H5	1.4261	2.3705	3.0777	2.0709

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.154		O2	P1	H4	101.427
O2	P1	H5	101.427		H4	P1	H5	92.495

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	107.917		O2	P1	H4	98.775
O2	P1	H5	98.775		H4	P1	H5	93.116

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

using model chemistry: CCSD(T)/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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