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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	-413.166243
Energy at 298.15K	-413.170247
HF Energy	-413.166243
Nuclear repulsion energy	58.756814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3226	51.07
2	A'	2564	2343	78.64
3	A'	1359	1241	39.98
4	A'	1333	1218	1.12
5	A'	973	889	43.35
6	A'	768	702	21.26
7	A"	2602	2378	102.88
8	A"	947	865	15.24
9	A"	399	364	48.67

Atom	x (Å)	y (Å)	z (Å)
P1	-0.116	-0.605	0.000
O2	-0.116	1.162	0.000
H3	0.900	1.391	0.000
H4	0.885	-0.808	1.014
H5	0.885	-0.808	-1.014

	P1	O2	H3	H4	H5
P1		1.7671	2.2395	1.4390	1.4390
O2	1.7671		1.0416	2.4312	2.4312
H3	2.2395	1.0416		2.4212	2.4212
H4	1.4390	2.4312	2.4212		2.0281
H5	1.4390	2.4312	2.4212	2.0281

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

using model chemistry: PBEPBE/STO-3G

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	-413.171664
Energy at 298.15K	-413.175415
HF Energy	-413.171664
Nuclear repulsion energy	58.813796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3267	41.11
2	A'	2599	2374	67.25
3	A'	1368	1250	44.82
4	A'	1349	1232	32.71
5	A'	989	904	13.34
6	A'	799	730	17.31
7	A"	2630	2403	77.85
8	A"	1000	914	10.80
9	A"	163	149	41.74

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.610	0.000
O2	0.038	1.159	0.000
H3	1.061	1.339	0.000
H4	-0.969	-0.734	1.014
H5	-0.969	-0.734	-1.014

	P1	O2	H3	H4	H5
P1		1.7693	2.2006	1.4347	1.4347
O2	1.7693		1.0383	2.3721	2.3721
H3	2.2006	1.0383		3.0730	3.0730
H4	1.4347	2.3721	3.0730		2.0289
H5	1.4347	2.3721	3.0730	2.0289

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	102.672		O2	P1	H4	98.108
O2	P1	H5	98.108		H4	P1	H5	89.609

Number	Element	Mulliken
1	P	0.352
2	O	-0.305
3	H	0.143
4	H	-0.095
5	H	-0.095

	x	y	z	Total
	1.556	-0.293	0.000	1.584
CHELPG
AIM
ESP

	x	y	z
x	1.666	-0.108	0.000
y	-0.108	2.324	0.000
z	0.000	0.000	1.595

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

using model chemistry: PBEPBE/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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