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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	-416.292845
Energy at 298.15K	-416.297015
HF Energy	-416.292845
Nuclear repulsion energy	61.648188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3402	9.41
2	A'	2326	2222	125.04
3	A'	1205	1150	21.86
4	A'	1122	1072	80.09
5	A'	916	875	40.07
6	A'	826	789	168.88
7	A"	2322	2217	186.68
8	A"	905	864	28.98
9	A"	475	453	155.90

Atom	x (Å)	y (Å)	z (Å)
P1	-0.106	-0.562	0.000
O2	-0.106	1.083	0.000
H3	0.766	1.545	0.000
H4	0.841	-0.893	1.017
H5	0.841	-0.893	-1.017

	P1	O2	H3	H4	H5
P1		1.6448	2.2799	1.4293	1.4293
O2	1.6448		0.9873	2.4163	2.4163
H3	2.2799	0.9873		2.6424	2.6424
H4	1.4293	2.4163	2.6424		2.0348
H5	1.4293	2.4163	2.6424	2.0348

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

using model chemistry: B1B95/3-21G*

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	-416.292757
Energy at 298.15K	-416.296689
HF Energy	-416.292757
Nuclear repulsion energy	61.478236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3606	3444	47.83
2	A'	2417	2308	92.62
3	A'	1204	1149	36.11
4	A'	1148	1097	131.98
5	A'	945	902	16.04
6	A'	824	787	116.96
7	A"	2410	2301	133.78
8	A"	969	926	1.93
9	A"	233	223	115.30

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.570	0.000
O2	0.038	1.091	0.000
H3	0.958	1.446	0.000
H4	-0.920	-0.814	1.018
H5	-0.920	-0.814	-1.018

	P1	O2	H3	H4	H5
P1		1.6609	2.2154	1.4193	1.4193
O2	1.6609		0.9859	2.3629	2.3629
H3	2.2154	0.9859		3.1095	3.1095
H4	1.4193	2.3629	3.1095		2.0361
H5	1.4193	2.3629	3.1095	2.0361

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	117.854		O2	P1	H4	103.409
O2	P1	H5	103.409		H4	P1	H5	90.768

Number	Element	Mulliken
1	P	0.291
2	O	-0.624
3	H	0.375
4	H	-0.021
5	H	-0.021

	x	y	z	Total
	2.415	0.350	0.000	2.440
CHELPG
AIM
ESP

	x	y	z
x	2.913	-0.286	0.000
y	-0.286	3.477	0.000
z	0.000	0.000	3.162

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

using model chemistry: B1B95/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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