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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	-418.404662
Energy at 298.15K	-418.408722
HF Energy	-418.404662
Nuclear repulsion energy	60.318930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3770	3647	47.13
2	A'	2324	2248	103.20
3	A'	1132	1095	9.54
4	A'	1100	1064	31.98
5	A'	892	863	26.82
6	A'	761	736	127.44
7	A"	2331	2255	123.72
8	A"	889	860	12.73
9	A"	387	374	80.68

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.584	0.000
O2	-0.109	1.120	0.000
H3	0.786	1.492	0.000
H4	0.857	-0.845	1.035
H5	0.857	-0.845	-1.035

	P1	O2	H3	H4	H5
P1		1.7048	2.2612	1.4397	1.4397
O2	1.7048		0.9690	2.4224	2.4224
H3	2.2612	0.9690		2.5572	2.5572
H4	1.4397	2.4224	2.5572		2.0702
H5	1.4397	2.4224	2.5572	2.0702

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	-418.405525
Energy at 298.15K	-418.409412
HF Energy	-418.405525
Nuclear repulsion energy	60.261981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3789	3665	84.18
2	A'	2370	2292	82.91
3	A'	1139	1101	69.68
4	A'	1134	1097	36.74
5	A'	888	859	19.13
6	A'	759	735	98.22
7	A"	2373	2295	98.67
8	A"	909	879	2.05
9	A"	234	226	81.18

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.591	0.000
O2	0.040	1.123	0.000
H3	0.961	1.420	0.000
H4	-0.935	-0.773	1.036
H5	-0.935	-0.773	-1.036

	P1	O2	H3	H4	H5
P1		1.7137	2.2113	1.4337	1.4337
O2	1.7137		0.9681	2.3701	2.3701
H3	2.2113	0.9681		3.0782	3.0782
H4	1.4337	2.3701	3.0782		2.0712
H5	1.4337	2.3701	3.0782	2.0712

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	112.566		O2	P1	H4	100.429
O2	P1	H5	100.429		H4	P1	H5	91.935

Number	Element	Mulliken
1	P	-0.011
2	O	-0.506
3	H	0.106
4	H	0.205
5	H	0.205

	x	y	z	Total
	1.972	-0.217	0.000	1.984
CHELPG
AIM
ESP

	x	y	z
x	4.963	-0.110	0.000
y	-0.110	5.290	0.000
z	0.000	0.000	4.799

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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