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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	-418.291090
Energy at 298.15K	-418.295207
HF Energy	-418.291090
Nuclear repulsion energy	61.359725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3857	3696	44.48
2	A'	2324	2228	141.92
3	A'	1158	1110	9.14
4	A'	1121	1074	72.31
5	A'	912	874	45.10
6	A'	809	776	144.96
7	A"	2332	2235	194.58
8	A"	899	862	19.92
9	A"	427	409	120.14

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.568	0.000
O2	-0.108	1.096	0.000
H3	0.776	1.483	0.000
H4	0.849	-0.862	1.027
H5	0.849	-0.862	-1.027

	P1	O2	H3	H4	H5
P1		1.6640	2.2333	1.4343	1.4343
O2	1.6640		0.9643	2.4092	2.4092
H3	2.2333	0.9643		2.5614	2.5614
H4	1.4343	2.4092	2.5614		2.0549
H5	1.4343	2.4092	2.5614	2.0549

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

using model chemistry: B3PW91/6-31G**

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	-418.292354
Energy at 298.15K	-418.296299
HF Energy	-418.292354
Nuclear repulsion energy	61.270700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3887	3726	87.92
2	A'	2383	2284	113.27
3	A'	1161	1112	106.31
4	A'	1154	1106	53.87
5	A'	915	877	22.81
6	A'	804	771	106.33
7	A"	2386	2287	147.65
8	A"	927	889	1.72
9	A"	262	251	98.73

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.574	0.000
O2	0.039	1.101	0.000
H3	0.956	1.397	0.000
H4	-0.925	-0.798	1.027
H5	-0.925	-0.798	-1.027

	P1	O2	H3	H4	H5
P1		1.6750	2.1733	1.4265	1.4265
O2	1.6750		0.9631	2.3647	2.3647
H3	2.1733	0.9631		3.0675	3.0675
H4	1.4265	2.3647	3.0675		2.0539
H5	1.4265	2.3647	3.0675	2.0539

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.678		O2	P1	H4	101.822
O2	P1	H5	101.822		H4	P1	H5	91.504

Number	Element	Mulliken
1	P	0.389
2	O	-0.620
3	H	0.338
4	H	-0.053
5	H	-0.053

	x	y	z	Total
	2.318	0.068	0.000	2.319
CHELPG
AIM
ESP

	x	y	z
x	3.294	-0.298	0.000
y	-0.298	3.678	0.000
z	0.000	0.000	3.528

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

using model chemistry: B3PW91/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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