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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	-417.959741
Energy at 298.15K	-417.963875
HF Energy	-417.398745
Nuclear repulsion energy	61.910396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3863	3863
2	A'	2366	2366
3	A'	1161	1161
4	A'	1116	1116
5	A'	921	921
6	A'	818	818
7	A"	2368	2368
8	A"	933	933
9	A"	419	419

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.564	0.000
O2	-0.107	1.086	0.000
H3	0.777	1.461	0.000
H4	0.841	-0.844	1.017
H5	0.841	-0.844	-1.017

	P1	O2	H3	H4	H5
P1		1.6505	2.2094	1.4182	1.4182
O2	1.6505		0.9602	2.3789	2.3789
H3	2.2094	0.9602		2.5198	2.5198
H4	1.4182	2.3789	2.5198		2.0341
H5	1.4182	2.3789	2.5198	2.0341

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

using model chemistry: MP4=FULL/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	-417.959796
Energy at 298.15K	-417.963768
HF Energy	-417.397998
Nuclear repulsion energy	61.821013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3884	3884
2	A'	2406	2406
3	A'	1166	1166
4	A'	1154	1154
5	A'	921	921
6	A'	812	812
7	A"	2404	2404
8	A"	945	945
9	A"	268	268

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.570	0.000
O2	0.038	1.090	0.000
H3	0.952	1.384	0.000
H4	-0.917	-0.782	1.018
H5	-0.917	-0.782	-1.018

	P1	O2	H3	H4	H5
P1		1.6600	2.1567	1.4123	1.4123
O2	1.6600		0.9593	2.3359	2.3359
H3	2.1567	0.9593		3.0369	3.0369
H4	1.4123	2.3359	3.0369		2.0352
H5	1.4123	2.3359	3.0369	2.0352

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	112.941		O2	P1	H4	101.383
O2	P1	H5	101.383		H4	P1	H5	91.639

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	107.830		O2	P1	H4	98.663
O2	P1	H5	98.663		H4	P1	H5	92.201

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

using model chemistry: MP4=FULL/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)