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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	-418.358490
Energy at 298.15K	-418.362620
HF Energy	-418.358490
Nuclear repulsion energy	61.190412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3715	3564	29.25
2	A'	2351	2256	159.67
3	A'	1188	1140	18.96
4	A'	1144	1098	69.05
5	A'	916	879	52.80
6	A'	798	766	132.42
7	A"	2353	2258	223.18
8	A"	897	860	20.00
9	A"	446	428	119.35

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.571	0.000
O2	-0.108	1.100	0.000
H3	0.786	1.485	0.000
H4	0.845	-0.863	1.025
H5	0.845	-0.863	-1.025

	P1	O2	H3	H4	H5
P1		1.6707	2.2411	1.4295	1.4295
O2	1.6707		0.9729	2.4109	2.4109
H3	2.2411	0.9729		2.5626	2.5626
H4	1.4295	2.4109	2.5626		2.0506
H5	1.4295	2.4109	2.5626	2.0506

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

using model chemistry: TPSSh/6-31G*

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	-418.359961
Energy at 298.15K	-418.363893
HF Energy	-418.359961
Nuclear repulsion energy	61.095401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3599	69.66
2	A'	2418	2320	127.77
3	A'	1189	1141	47.34
4	A'	1178	1130	125.24
5	A'	923	885	20.69
6	A'	793	761	99.40
7	A"	2416	2318	170.11
8	A"	933	895	1.48
9	A"	252	242	97.22

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.577	0.000
O2	0.038	1.105	0.000
H3	0.964	1.399	0.000
H4	-0.923	-0.793	1.025
H5	-0.923	-0.793	-1.025

	P1	O2	H3	H4	H5
P1		1.6825	2.1820	1.4214	1.4214
O2	1.6825		0.9711	2.3618	2.3618
H3	2.1820	0.9711		3.0682	3.0682
H4	1.4214	2.3618	3.0682		2.0496
H5	1.4214	2.3618	3.0682	2.0496

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.277		O2	P1	H4	101.812
O2	P1	H5	101.812		H4	P1	H5	91.657

Number	Element	Mulliken
1	P	0.334
2	O	-0.695
3	H	0.419
4	H	-0.029
5	H	-0.029

	x	y	z	Total
	2.335	-0.031	0.000	2.335
CHELPG
AIM
ESP

	x	y	z
x	3.243	-0.291	0.000
y	-0.291	3.697	0.000
z	0.000	0.000	3.490

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

using model chemistry: TPSSh/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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