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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	-418.298450
Energy at 298.15K	-418.302616
HF Energy	-418.298450
Nuclear repulsion energy	61.388777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3900	3714	81.48
2	A'	2387	2273	135.16
3	A'	1175	1119	20.44
4	A'	1097	1044	50.55
5	A'	926	882	40.31
6	A'	823	784	182.73
7	A"	2389	2274	161.87
8	A"	934	889	24.32
9	A"	464	441	122.93

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.573	0.000
O2	-0.107	1.093	0.000
H3	0.761	1.511	0.000
H4	0.847	-0.830	1.027
H5	0.847	-0.830	-1.027

	P1	O2	H3	H4	H5
P1		1.6663	2.2576	1.4251	1.4251
O2	1.6663		0.9635	2.3800	2.3800
H3	2.2576	0.9635		2.5581	2.5581
H4	1.4251	2.3800	2.5581		2.0549
H5	1.4251	2.3800	2.5581	2.0549

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

using model chemistry: M06-2X/6-31+G**

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	-418.299261
Energy at 298.15K	-418.303228
HF Energy	-418.299261
Nuclear repulsion energy	61.339350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3932	3744	127.85
2	A'	2468	2350	103.59
3	A'	1174	1118	24.28
4	A'	1126	1072	123.21
5	A'	903	860	47.89
6	A'	817	778	122.37
7	A"	2466	2348	117.93
8	A"	939	894	3.86
9	A"	275	262	130.34

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.578	0.000
O2	0.039	1.097	0.000
H3	0.940	1.436	0.000
H4	-0.919	-0.771	1.028
H5	-0.919	-0.771	-1.028

	P1	O2	H3	H4	H5
P1		1.6744	2.2062	1.4183	1.4183
O2	1.6744		0.9624	2.3370	2.3370
H3	2.2062	0.9624		3.0630	3.0630
H4	1.4183	2.3370	3.0630		2.0557
H5	1.4183	2.3370	3.0630	2.0557

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	115.697		O2	P1	H4	100.395
O2	P1	H5	100.395		H4	P1	H5	92.269

Number	Element	Mulliken
1	P	0.383
2	O	-0.678
3	H	0.377
4	H	-0.041
5	H	-0.041

	x	y	z	Total
	2.353	-0.200	0.000	2.361
CHELPG
AIM
ESP

	x	y	z
x	3.894	-0.256	0.000
y	-0.256	4.093	0.000
z	0.000	0.000	3.941

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

using model chemistry: M06-2X/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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