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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	-24.233463
Energy at 298.15K	-24.237397
HF Energy	-24.233463
Nuclear repulsion energy	19.997056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3658	3565	11.45
2	A'	2153	2098	177.55
3	A'	1119	1091	19.34
4	A'	1077	1050	49.51
5	A'	851	830	36.74
6	A'	650	633	91.17
7	A"	2190	2134	206.58
8	A"	814	793	9.12
9	A"	346	337	163.94

Atom	x (Å)	y (Å)	z (Å)
P1	-0.110	-0.617	0.000
O2	-0.110	1.170	0.000
H3	0.763	1.616	0.000
H4	0.881	-0.862	1.065
H5	0.881	-0.862	-1.065

	P1	O2	H3	H4	H5
P1		1.7864	2.3974	1.4757	1.4757
O2	1.7864		0.9802	2.4989	2.4989
H3	2.3974	0.9802		2.7000	2.7000
H4	1.4757	2.4989	2.7000		2.1308
H5	1.4757	2.4989	2.7000	2.1308

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

using model chemistry: B3LYP/CEP-121G

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	-24.236540
Energy at 298.15K	-24.240360
HF Energy	-24.236540
Nuclear repulsion energy	19.969050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3684	3590	41.83
2	A'	2227	2170	127.77
3	A'	1123	1094	23.76
4	A'	1101	1073	91.78
5	A'	845	824	12.95
6	A'	655	638	70.38
7	A"	2256	2198	140.86
8	A"	856	834	0.04
9	A"	239	233	161.14

Atom	x (Å)	y (Å)	z (Å)
P1	0.041	-0.626	0.000
O2	0.041	1.178	0.000
H3	0.955	1.531	0.000
H4	-0.953	-0.781	1.061
H5	-0.953	-0.781	-1.061

	P1	O2	H3	H4	H5
P1		1.8049	2.3428	1.4626	1.4626
O2	1.8049		0.9796	2.4400	2.4400
H3	2.3428	0.9796		3.1799	3.1799
H4	1.4626	2.4400	3.1799		2.1223
H5	1.4626	2.4400	3.1799	2.1223

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	117.106		O2	P1	H4	99.558
O2	P1	H5	99.558		H4	P1	H5	92.432

Number	Element	Mulliken
1	P	0.446
2	O	-0.736
3	H	0.358
4	H	-0.035
5	H	-0.035

	x	y	z	Total
	2.747	-0.857	0.000	2.878
CHELPG
AIM
ESP

	x	y	z
x	3.762	-0.297	0.000
y	-0.297	4.346	0.000
z	0.000	0.000	3.887

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

using model chemistry: B3LYP/CEP-121G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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