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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	-416.228685
Energy at 298.15K	-416.232856
HF Energy	-416.228685
Nuclear repulsion energy	61.378652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3391	7.41
2	A'	2320	2226	133.83
3	A'	1203	1154	22.10
4	A'	1130	1084	80.21
5	A'	920	883	46.01
6	A'	821	787	153.99
7	A"	2317	2223	197.52
8	A"	909	872	25.80
9	A"	474	455	155.19

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.563	0.000
O2	-0.107	1.089	0.000
H3	0.772	1.545	0.000
H4	0.844	-0.902	1.021
H5	0.844	-0.902	-1.021

	P1	O2	H3	H4	H5
P1		1.6524	2.2842	1.4357	1.4357
O2	1.6524		0.9903	2.4311	2.4311
H3	2.2842	0.9903		2.6521	2.6521
H4	1.4357	2.4311	2.6521		2.0417
H5	1.4357	2.4311	2.6521	2.0417

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

using model chemistry: B3PW91/3-21G*

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	-416.228791
Energy at 298.15K	-416.232714
HF Energy	-416.228791
Nuclear repulsion energy	61.199331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3578	3432	45.13
2	A'	2395	2298	100.19
3	A'	1198	1150	35.44
4	A'	1150	1103	132.23
5	A'	939	901	15.92
6	A'	816	783	109.73
7	A"	2388	2292	142.89
8	A"	957	918	1.42
9	A"	231	221	112.35

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.572	0.000
O2	0.038	1.097	0.000
H3	0.965	1.444	0.000
H4	-0.923	-0.822	1.022
H5	-0.923	-0.822	-1.022

	P1	O2	H3	H4	H5
P1		1.6693	2.2182	1.4250	1.4250
O2	1.6693		0.9890	2.3773	2.3773
H3	2.2182	0.9890		3.1208	3.1208
H4	1.4250	2.3773	3.1208		2.0434
H5	1.4250	2.3773	3.1208	2.0434

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	117.403		O2	P1	H4	103.637
O2	P1	H5	103.637		H4	P1	H5	90.644

Number	Element	Mulliken
1	P	0.284
2	O	-0.618
3	H	0.374
4	H	-0.020
5	H	-0.020

	x	y	z	Total
	2.437	0.375	0.000	2.466
CHELPG
AIM
ESP

	x	y	z
x	2.951	-0.306	0.000
y	-0.306	3.544	0.000
z	0.000	0.000	3.210

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

using model chemistry: B3PW91/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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