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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	-415.979864
Energy at 298.15K	-415.983950
HF Energy	-415.979864
Nuclear repulsion energy	59.326971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3392	4.33
2	A'	2147	2068	143.40
3	A'	1194	1151	5.51
4	A'	1127	1086	85.97
5	A'	895	862	57.76
6	A'	754	727	69.04
7	A"	2153	2074	207.75
8	A"	857	825	19.83
9	A"	423	408	143.28

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.589	0.000
O2	-0.109	1.140	0.000
H3	0.798	1.544	0.000
H4	0.851	-0.912	1.050
H5	0.851	-0.912	-1.050

	P1	O2	H3	H4	H5
P1		1.7295	2.3178	1.4587	1.4587
O2	1.7295		0.9927	2.4973	2.4973
H3	2.3178	0.9927		2.6716	2.6716
H4	1.4587	2.4973	2.6716		2.1007
H5	1.4587	2.4973	2.6716	2.1007

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

using model chemistry: HSEh1PBE/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	-415.983261
Energy at 298.15K	-415.987141
HF Energy	-415.983261
Nuclear repulsion energy	59.237154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3568	3437	34.42
2	A'	2235	2153	105.96
3	A'	1197	1153	118.60
4	A'	1158	1115	25.40
5	A'	898	865	22.53
6	A'	754	727	48.72
7	A"	2237	2155	149.31
8	A"	909	875	1.28
9	A"	228	219	121.30

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.598	0.000
O2	0.038	1.147	0.000
H3	0.981	1.450	0.000
H4	-0.930	-0.827	1.048
H5	-0.930	-0.827	-1.048

	P1	O2	H3	H4	H5
P1		1.7451	2.2550	1.4446	1.4446
O2	1.7451		0.9903	2.4350	2.4350
H3	2.2550	0.9903		3.1516	3.1516
H4	1.4446	2.4350	3.1516		2.0955
H5	1.4446	2.4350	3.1516	2.0955

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.979		O2	P1	H4	102.791
O2	P1	H5	102.791		H4	P1	H5	92.116

Number	Element	Mulliken
1	P	0.405
2	O	-0.676
3	H	0.366
4	H	-0.047
5	H	-0.047

	x	y	z	Total
	2.759	-0.086	0.000	2.760
CHELPG
AIM
ESP

	x	y	z
x	2.966	-0.407	0.000
y	-0.407	3.725	0.000
z	0.000	0.000	3.333

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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