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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	-418.310207
Energy at 298.15K	-418.314302
HF Energy	-418.310207
Nuclear repulsion energy	60.738368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3805	3672	55.48
2	A'	2297	2217	109.89
3	A'	1127	1088	6.14
4	A'	1099	1060	47.42
5	A'	896	865	33.78
6	A'	795	767	125.51
7	A"	2306	2225	157.98
8	A"	894	863	14.53
9	A"	412	397	102.91

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.576	0.000
O2	-0.109	1.110	0.000
H3	0.788	1.474	0.000
H4	0.861	-0.860	1.034
H5	0.861	-0.860	-1.034

	P1	O2	H3	H4	H5
P1		1.6854	2.2368	1.4461	1.4461
O2	1.6854		0.9677	2.4267	2.4267
H3	2.2368	0.9677		2.5529	2.5529
H4	1.4461	2.4267	2.5529		2.0672
H5	1.4461	2.4267	2.5529	2.0672

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

using model chemistry: B3PW91/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	-418.310816
Energy at 298.15K	-418.314720
HF Energy	-418.310816
Nuclear repulsion energy	60.635162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3830	3696	94.28
2	A'	2348	2265	89.35
3	A'	1144	1104	90.02
4	A'	1124	1085	18.85
5	A'	898	866	14.36
6	A'	790	762	94.01
7	A"	2351	2269	124.01
8	A"	916	884	1.34
9	A"	238	230	81.31

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.582	0.000
O2	0.040	1.115	0.000
H3	0.967	1.389	0.000
H4	-0.940	-0.791	1.033
H5	-0.940	-0.791	-1.033

	P1	O2	H3	H4	H5
P1		1.6970	2.1778	1.4390	1.4390
O2	1.6970		0.9666	2.3795	2.3795
H3	2.1778	0.9666		3.0750	3.0750
H4	1.4390	2.3795	3.0750		2.0668
H5	1.4390	2.3795	3.0750	2.0668

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	112.079		O2	P1	H4	101.324
O2	P1	H5	101.324		H4	P1	H5	91.248

Number	Element	Mulliken
1	P	0.239
2	O	-0.382
3	H	0.177
4	H	-0.017
5	H	-0.017

	x	y	z	Total
	2.072	-0.036	0.000	2.073
CHELPG
AIM
ESP

	x	y	z
x	3.650	-0.348	0.000
y	-0.348	3.839	0.000
z	0.000	0.000	3.826

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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