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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	-418.156248
Energy at 298.15K	-418.160351
HF Energy	-418.156248
Nuclear repulsion energy	60.863367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3838	3690	60.06
2	A'	2317	2227	104.65
3	A'	1130	1086	4.61
4	A'	1100	1058	48.79
5	A'	899	864	31.34
6	A'	807	776	129.84
7	A"	2325	2236	152.39
8	A"	899	864	15.48
9	A"	414	398	103.17

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.574	0.000
O2	-0.109	1.107	0.000
H3	0.786	1.470	0.000
H4	0.860	-0.857	1.033
H5	0.860	-0.857	-1.033

	P1	O2	H3	H4	H5
P1		1.6813	2.2313	1.4448	1.4448
O2	1.6813		0.9660	2.4218	2.4218
H3	2.2313	0.9660		2.5468	2.5468
H4	1.4448	2.4218	2.5468		2.0667
H5	1.4448	2.4218	2.5468	2.0667

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

using model chemistry: PBE1PBE/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	-418.156822
Energy at 298.15K	-418.160739
HF Energy	-418.156822
Nuclear repulsion energy	60.774786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3860	3711	100.58
2	A'	2364	2273	85.01
3	A'	1148	1104	91.26
4	A'	1125	1082	18.23
5	A'	900	865	16.14
6	A'	803	772	95.21
7	A"	2368	2277	119.32
8	A"	920	884	1.60
9	A"	243	233	82.76

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.580	0.000
O2	0.040	1.112	0.000
H3	0.965	1.386	0.000
H4	-0.938	-0.791	1.033
H5	-0.938	-0.791	-1.033

	P1	O2	H3	H4	H5
P1		1.6919	2.1728	1.4383	1.4383
O2	1.6919		0.9650	2.3763	2.3763
H3	2.1728	0.9650		3.0710	3.0710
H4	1.4383	2.3763	3.0710		2.0667
H5	1.4383	2.3763	3.0710	2.0667

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	112.039		O2	P1	H4	101.285
O2	P1	H5	101.285		H4	P1	H5	91.319

Number	Element	Mulliken
1	P	0.235
2	O	-0.383
3	H	0.176
4	H	-0.014
5	H	-0.014

	x	y	z	Total
	2.095	-0.029	0.000	2.096
CHELPG
AIM
ESP

	x	y	z
x	3.637	-0.348	0.000
y	-0.348	3.812	0.000
z	0.000	0.000	3.820

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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