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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	-417.685060
Energy at 298.15K	-417.689199
HF Energy	-417.341733
Nuclear repulsion energy	60.911052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3919	3685	54.02
2	A'	2410	2266	107.74
3	A'	1171	1101	10.32
4	A'	1144	1076	47.88
5	A'	929	873	49.72
6	A'	815	766	123.56
7	A"	2415	2270	166.27
8	A"	930	875	20.48
9	A"	424	399	105.73

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.576	0.000
O2	-0.108	1.109	0.000
H3	0.787	1.462	0.000
H4	0.849	-0.848	1.030
H5	0.849	-0.848	-1.030

	P1	O2	H3	H4	H5
P1		1.6854	2.2265	1.4326	1.4326
O2	1.6854		0.9626	2.4102	2.4102
H3	2.2265	0.9626		2.5304	2.5304
H4	1.4326	2.4102	2.5304		2.0605
H5	1.4326	2.4102	2.5304	2.0605

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

using model chemistry: MP3=FULL/cc-pVDZ

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	-417.685113
Energy at 298.15K	-417.689060
HF Energy	-417.341224
Nuclear repulsion energy	60.830222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3942	3707	88.77
2	A'	2449	2303	88.33
3	A'	1186	1115	99.09
4	A'	1168	1098	23.39
5	A'	929	873	16.15
6	A'	808	760	93.89
7	A"	2450	2304	131.97
8	A"	944	888	3.31
9	A"	248	233	85.28

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.581	0.000
O2	0.039	1.114	0.000
H3	0.960	1.388	0.000
H4	-0.925	-0.791	1.031
H5	-0.925	-0.791	-1.031

	P1	O2	H3	H4	H5
P1		1.6946	2.1736	1.4267	1.4267
O2	1.6946		0.9614	2.3706	2.3706
H3	2.1736	0.9614		3.0602	3.0602
H4	1.4267	2.3706	3.0602		2.0615
H5	1.4267	2.3706	3.0602	2.0615

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	111.524		O2	P1	H4	100.939
O2	P1	H5	100.939		H4	P1	H5	91.968

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	106.563		O2	P1	H4	98.478
O2	P1	H5	98.478		H4	P1	H5	92.516

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

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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