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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	-417.839833
Energy at 298.15K	-417.843969
HF Energy	-417.398489
Nuclear repulsion energy	61.755781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3845	3845
2	A'	2364	2364
3	A'	1157	1157
4	A'	1123	1123
5	A'	924	924
6	A'	815	815
7	A"	2365	2365
8	A"	926	926
9	A"	423	423

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.565	0.000
O2	-0.107	1.089	0.000
H3	0.780	1.462	0.000
H4	0.841	-0.848	1.022
H5	0.841	-0.848	-1.022

	P1	O2	H3	H4	H5
P1		1.6546	2.2124	1.4222	1.4222
O2	1.6546		0.9617	2.3863	2.3863
H3	2.2124	0.9617		2.5259	2.5259
H4	1.4222	2.3863	2.5259		2.0436
H5	1.4222	2.3863	2.5259	2.0436

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

using model chemistry: MP4/cc-pV(T+d)Z

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	-417.839850
Energy at 298.15K	-417.843827
HF Energy	-417.397758
Nuclear repulsion energy	61.661755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3867	3867
2	A'	2402	2402
3	A'	1167	1167
4	A'	1158	1158
5	A'	922	922
6	A'	808	808
7	A"	2400	2400
8	A"	940	940
9	A"	273	273

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.571	0.000
O2	0.038	1.094	0.000
H3	0.954	1.386	0.000
H4	-0.918	-0.786	1.023
H5	-0.918	-0.786	-1.023

	P1	O2	H3	H4	H5
P1		1.6643	2.1601	1.4165	1.4165
O2	1.6643		0.9609	2.3436	2.3436
H3	2.1601	0.9609		3.0439	3.0439
H4	1.4165	2.3436	3.0439		2.0452
H5	1.4165	2.3436	3.0439	2.0452

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	112.774		O2	P1	H4	101.448
O2	P1	H5	101.448		H4	P1	H5	91.851

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	107.710		O2	P1	H4	98.737
O2	P1	H5	98.737		H4	P1	H5	92.424

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

using model chemistry: MP4/cc-pV(T+d)Z

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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