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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	-23.787181
Energy at 298.15K	-23.791373
HF Energy	-23.787181
Nuclear repulsion energy	21.135875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4133	3734	71.29
2	A'	2471	2233	144.21
3	A'	1235	1116	24.04
4	A'	1199	1083	69.21
5	A'	976	882	82.51
6	A'	861	778	163.93
7	A"	2476	2237	205.01
8	A"	987	892	27.52
9	A"	437	395	134.36

Atom	x (Å)	y (Å)	z (Å)
P1	-0.106	-0.570	0.000
O2	-0.106	1.092	0.000
H3	0.756	1.484	0.000
H4	0.840	-0.834	1.037
H5	0.840	-0.834	-1.037

	P1	O2	H3	H4	H5
P1		1.6617	2.2279	1.4278	1.4278
O2	1.6617		0.9475	2.3824	2.3824
H3	2.2279	0.9475		2.5404	2.5404
H4	1.4278	2.3824	2.5404		2.0734
H5	1.4278	2.3824	2.5404	2.0734

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

using model chemistry: HF/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	-23.787049
Energy at 298.15K	-23.791073
HF Energy	-23.787049
Nuclear repulsion energy	21.107046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4150	3749	109.02
2	A'	2515	2272	114.52
3	A'	1236	1117	70.31
4	A'	1233	1114	145.16
5	A'	979	884	40.50
6	A'	849	767	128.13
7	A"	2519	2276	152.06
8	A"	988	893	6.78
9	A"	279	252	127.49

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.574	0.000
O2	0.039	1.095	0.000
H3	0.927	1.423	0.000
H4	-0.908	-0.788	1.038
H5	-0.908	-0.788	-1.038

	P1	O2	H3	H4	H5
P1		1.6685	2.1852	1.4213	1.4213
O2	1.6685		0.9467	2.3493	2.3493
H3	2.1852	0.9467		3.0549	3.0549
H4	1.4213	2.3493	3.0549		2.0768
H5	1.4213	2.3493	3.0549	2.0768

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.474		O2	P1	H4	100.635
O2	P1	H5	100.635		H4	P1	H5	93.114

Number	Element	Mulliken
1	P	0.285
2	O	-0.705
3	H	0.453
4	H	-0.016
5	H	-0.016

	x	y	z	Total
	2.370	-0.150	0.000	2.375
CHELPG
AIM
ESP

	x	y	z
x	3.593	-0.274	0.000
y	-0.274	3.697	0.000
z	0.000	0.000	3.932

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

using model chemistry: HF/CEP-121G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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