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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	-418.114919
Energy at 298.15K	-418.118950
HF Energy	-418.114919
Nuclear repulsion energy	60.466349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3720	3678	48.41
2	A'	2240	2215	147.59
3	A'	1105	1093	16.94
4	A'	1048	1036	34.25
5	A'	873	863	33.26
6	A'	742	734	151.30
7	A"	2253	2227	161.95
8	A"	864	854	13.52
9	A"	397	393	116.13

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.580	0.000
O2	-0.109	1.113	0.000
H3	0.780	1.511	0.000
H4	0.866	-0.853	1.035
H5	0.866	-0.853	-1.035

	P1	O2	H3	H4	H5
P1		1.6929	2.2729	1.4477	1.4477
O2	1.6929		0.9749	2.4260	2.4260
H3	2.2729	0.9749		2.5822	2.5822
H4	1.4477	2.4260	2.5822		2.0693
H5	1.4477	2.4260	2.5822	2.0693

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

using model chemistry: PBEPBE/6-31+G**

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	-418.116401
Energy at 298.15K	-418.120261
HF Energy	-418.116401
Nuclear repulsion energy	60.373220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3750	3708	92.52
2	A'	2300	2273	109.96
3	A'	1111	1099	28.96
4	A'	1099	1086	86.78
5	A'	859	849	22.53
6	A'	739	730	109.69
7	A"	2306	2280	118.94
8	A"	887	877	0.86
9	A"	242	239	112.26

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.587	0.000
O2	0.040	1.118	0.000
H3	0.965	1.422	0.000
H4	-0.943	-0.777	1.034
H5	-0.943	-0.777	-1.034

	P1	O2	H3	H4	H5
P1		1.7051	2.2117	1.4396	1.4396
O2	1.7051		0.9737	2.3720	2.3720
H3	2.2117	0.9737		3.0894	3.0894
H4	1.4396	2.3720	3.0894		2.0687
H5	1.4396	2.3720	3.0894	2.0687

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.134		O2	P1	H4	100.863
O2	P1	H5	100.863		H4	P1	H5	91.235

Number	Element	Mulliken
1	P	0.279
2	O	-0.615
3	H	0.359
4	H	-0.011
5	H	-0.011

	x	y	z	Total
	2.356	-0.174	0.000	2.362
CHELPG
AIM
ESP

	x	y	z
x	4.150	-0.316	0.000
y	-0.316	4.514	0.000
z	0.000	0.000	4.125

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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