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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	-418.411597
Energy at 298.15K	-418.415702
HF Energy	-418.411597
Nuclear repulsion energy	61.339898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3881	3714	57.33
2	A'	2334	2233	114.16
3	A'	1143	1094	16.88
4	A'	1082	1036	43.52
5	A'	906	867	28.24
6	A'	805	771	167.45
7	A"	2340	2239	152.11
8	A"	920	881	18.37
9	A"	410	392	119.18

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.572	0.000
O2	-0.107	1.096	0.000
H3	0.766	1.492	0.000
H4	0.853	-0.838	1.027
H5	0.853	-0.838	-1.027

	P1	O2	H3	H4	H5
P1		1.6678	2.2412	1.4310	1.4310
O2	1.6678		0.9588	2.3906	2.3906
H3	2.2412	0.9588		2.5475	2.5475
H4	1.4310	2.3906	2.5475		2.0543
H5	1.4310	2.3906	2.5475	2.0543

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

using model chemistry: B1B95/TZVP

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	-418.412060
Energy at 298.15K	-418.416004
HF Energy	-418.412060
Nuclear repulsion energy	61.258373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3902	3734	101.05
2	A'	2391	2288	88.25
3	A'	1146	1097	27.59
4	A'	1125	1076	89.38
5	A'	905	866	30.93
6	A'	802	768	117.10
7	A"	2392	2289	114.30
8	A"	938	898	2.26
9	A"	259	248	110.69

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.578	0.000
O2	0.039	1.100	0.000
H3	0.945	1.413	0.000
H4	-0.927	-0.774	1.028
H5	-0.927	-0.774	-1.028

	P1	O2	H3	H4	H5
P1		1.6778	2.1866	1.4241	1.4241
O2	1.6778		0.9580	2.3459	2.3459
H3	2.1866	0.9580		3.0565	3.0565
H4	1.4241	2.3459	3.0565		2.0550
H5	1.4241	2.3459	3.0565	2.0550

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.414		O2	P1	H4	100.690
O2	P1	H5	100.690		H4	P1	H5	91.743

Number	Element	Mulliken
1	P	0.247
2	O	-0.510
3	H	0.299
4	H	-0.018
5	H	-0.018

	x	y	z	Total
	2.264	-0.149	0.000	2.269
CHELPG
AIM
ESP

	x	y	z
x	3.826	-0.300	0.000
y	-0.300	3.958	0.000
z	0.000	0.000	3.975

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

using model chemistry: B1B95/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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