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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	-418.392205
Energy at 298.15K	-418.396274
HF Energy	-418.392205
Nuclear repulsion energy	60.729595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3878	3715	65.99
2	A'	2335	2237	95.41
3	A'	1123	1076	3.46
4	A'	1093	1047	39.48
5	A'	896	859	23.50
6	A'	789	755	141.61
7	A"	2346	2247	113.46
8	A"	900	862	14.39
9	A"	384	368	85.08

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.580	0.000
O2	-0.108	1.111	0.000
H3	0.775	1.489	0.000
H4	0.860	-0.835	1.031
H5	0.860	-0.835	-1.031

	P1	O2	H3	H4	H5
P1		1.6907	2.2495	1.4374	1.4374
O2	1.6907		0.9611	2.4056	2.4056
H3	2.2495	0.9611		2.5436	2.5436
H4	1.4374	2.4056	2.5436		2.0619
H5	1.4374	2.4056	2.5436	2.0619

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

using model chemistry: B1B95/aug-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	-418.392754
Energy at 298.15K	-418.396675
HF Energy	-418.392754
Nuclear repulsion energy	60.677246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3894	3730	105.52
2	A'	2382	2282	75.99
3	A'	1138	1090	90.47
4	A'	1122	1075	17.66
5	A'	895	857	23.99
6	A'	788	755	103.15
7	A"	2390	2290	89.23
8	A"	918	880	2.60
9	A"	250	239	85.24

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.585	0.000
O2	0.040	1.113	0.000
H3	0.951	1.418	0.000
H4	-0.935	-0.771	1.032
H5	-0.935	-0.771	-1.032

	P1	O2	H3	H4	H5
P1		1.6986	2.2011	1.4317	1.4317
O2	1.6986		0.9605	2.3591	2.3591
H3	2.2011	0.9605		3.0682	3.0682
H4	1.4317	2.3591	3.0682		2.0639
H5	1.4317	2.3591	3.0682	2.0639

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.159		O2	P1	H4	100.223
O2	P1	H5	100.223		H4	P1	H5	91.657

Number	Element	Mulliken
1	P	0.014
2	O	-0.481
3	H	0.076
4	H	0.196
5	H	0.196

	x	y	z	Total
	1.962	-0.117	0.000	1.966
CHELPG
AIM
ESP

	x	y	z
x	4.900	-0.114	0.000
y	-0.114	5.125	0.000
z	0.000	0.000	4.746

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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