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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	-418.143358
Energy at 298.15K	-418.147350
HF Energy	-418.143358
Nuclear repulsion energy	59.811374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3697	3674	46.92
2	A'	2236	2222	99.18
3	A'	1078	1072	0.28
4	A'	1062	1055	33.55
5	A'	856	851	21.08
6	A'	729	725	119.89
7	A"	2251	2237	108.75
8	A"	852	847	9.63
9	A"	363	361	78.46

Atom	x (Å)	y (Å)	z (Å)
P1	-0.111	-0.589	0.000
O2	-0.111	1.130	0.000
H3	0.794	1.493	0.000
H4	0.876	-0.851	1.039
H5	0.876	-0.851	-1.039

	P1	O2	H3	H4	H5
P1		1.7190	2.2701	1.4563	1.4563
O2	1.7190		0.9747	2.4451	2.4451
H3	2.2701	0.9747		2.5659	2.5659
H4	1.4563	2.4451	2.5659		2.0779
H5	1.4563	2.4451	2.5659	2.0779

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

using model chemistry: PBEPBEultrafine/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	-418.144187
Energy at 298.15K	-418.148021
HF Energy	-418.144187
Nuclear repulsion energy	59.752092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3719	3696	85.25
2	A'	2274	2261	79.75
3	A'	1110	1103	79.28
4	A'	1076	1070	13.11
5	A'	850	845	15.90
6	A'	729	725	92.23
7	A"	2286	2272	86.53
8	A"	872	867	0.84
9	A"	226	224	74.04

Atom	x (Å)	y (Å)	z (Å)
P1	0.041	-0.595	0.000
O2	0.041	1.133	0.000
H3	0.973	1.416	0.000
H4	-0.955	-0.776	1.039
H5	-0.955	-0.776	-1.039

	P1	O2	H3	H4	H5
P1		1.7284	2.2164	1.4503	1.4503
O2	1.7284		0.9739	2.3905	2.3905
H3	2.2164	0.9739		3.0979	3.0979
H4	1.4503	2.3905	3.0979		2.0782
H5	1.4503	2.3905	3.0979	2.0782

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	111.876		O2	P1	H4	100.388
O2	P1	H5	100.388		H4	P1	H5	91.022

Number	Element	Mulliken
1	P	-0.057
2	O	-0.444
3	H	0.084
4	H	0.208
5	H	0.208

	x	y	z	Total
	1.900	-0.126	0.000	1.904
CHELPG
AIM
ESP

	x	y	z
x	5.204	-0.144	0.000
y	-0.144	5.516	0.000
z	0.000	0.000	5.011

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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