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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A₁^'
1	2	no	CS cis	¹A₁^'

	hartrees
Energy at 0K	-416.263597
Energy at 298.15K	-416.267794
HF Energy	-416.263597
Nuclear repulsion energy	61.638301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3629	3440	16.39
2	A'	2301	2181	125.50
3	A'	1214	1151	21.98
4	A'	1142	1082	82.40
5	A'	938	889	48.97
6	A'	847	803	173.26
7	A"	2291	2171	192.43
8	A"	928	880	29.00
9	A"	483	458	160.81

Atom	x (Å)	y (Å)	z (Å)
P1	-0.105	-0.562	0.000
O2	-0.105	1.088	0.000
H3	0.761	1.546	0.000
H4	0.829	-0.912	1.024
H5	0.829	-0.912	-1.024

	P1	O2	H3	H4	H5
P1		1.6496	2.2785	1.4294	1.4294
O2	1.6496		0.9799	2.4331	2.4331
H3	2.2785	0.9799		2.6633	2.6633
H4	1.4294	2.4331	2.6633		2.0482
H5	1.4294	2.4331	2.6633	2.0482

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

using model chemistry: wB97X-D/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	-416.263423
Energy at 298.15K	-416.267414
HF Energy	-416.263423
Nuclear repulsion energy	61.494434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3660	3469	55.79
2	A'	2392	2267	93.80
3	A'	1212	1149	34.12
4	A'	1160	1099	144.60
5	A'	952	903	16.10
6	A'	833	789	122.38
7	A"	2381	2256	138.75
8	A"	965	914	2.27
9	A"	274	259	119.58

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.568	0.000
O2	0.039	1.082	0.000
H3	0.936	1.470	0.000
H4	-0.918	-0.804	1.018
H5	-0.918	-0.804	-1.018

	P1	O2	H3	H4	H5
P1		1.6491	2.2257	1.4170	1.4170
O2	1.6491		0.9768	2.3469	2.3469
H3	2.2257	0.9768		3.1051	3.1051
H4	1.4170	2.3469	3.1051		2.0359
H5	1.4170	2.3469	3.1051	2.0359

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	117.849		O2	P1	H4	104.184
O2	P1	H5	104.184		H4	P1	H5	91.525

Number	Element	Mulliken
1	P	0.305
2	O	-0.633
3	H	0.381
4	H	-0.027
5	H	-0.027

	x	y	z	Total
	2.469	0.358	0.000	2.495
CHELPG
AIM
ESP

	x	y	z
x	2.891	-0.325	0.000
y	-0.325	3.414	0.000
z	0.000	0.000	3.204

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

using model chemistry: wB97X-D/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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