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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	-418.371573
Energy at 298.15K	-418.375705
HF Energy	-418.371573
Nuclear repulsion energy	62.063002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3896	3732	61.46
2	A'	2333	2235	96.34
3	A'	1152	1103	6.40
4	A'	1113	1066	53.86
5	A'	914	875	22.02
6	A'	828	793	151.70
7	A"	2338	2239	139.82
8	A"	918	879	19.76
9	A"	429	411	97.57

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.561	0.000
O2	-0.107	1.080	0.000
H3	0.769	1.467	0.000
H4	0.849	-0.845	1.021
H5	0.849	-0.845	-1.021

	P1	O2	H3	H4	H5
P1		1.6412	2.2093	1.4274	1.4274
O2	1.6412		0.9578	2.3794	2.3794
H3	2.2093	0.9578		2.5283	2.5283
H4	1.4274	2.3794	2.5283		2.0417
H5	1.4274	2.3794	2.5283	2.0417

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

using model chemistry: B1B95/6-31G(2df,p)

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	-418.372018
Energy at 298.15K	-418.375996
HF Energy	-418.372018
Nuclear repulsion energy	61.961610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3921	3755	106.58
2	A'	2388	2287	78.15
3	A'	1161	1112	93.69
4	A'	1150	1101	36.04
5	A'	928	889	19.55
6	A'	827	792	110.40
7	A"	2389	2288	108.51
8	A"	950	910	3.25
9	A"	273	262	85.07

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.567	0.000
O2	0.039	1.084	0.000
H3	0.946	1.390	0.000
H4	-0.926	-0.781	1.021
H5	-0.926	-0.781	-1.021

	P1	O2	H3	H4	H5
P1		1.6513	2.1568	1.4214	1.4214
O2	1.6513		0.9568	2.3354	2.3354
H3	2.1568	0.9568		3.0432	3.0432
H4	1.4214	2.3354	3.0432		2.0413
H5	1.4214	2.3354	3.0432	2.0413

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.831		O2	P1	H4	101.455
O2	P1	H5	101.455		H4	P1	H5	91.315

Number	Element	Mulliken
1	P	0.008
2	O	-0.415
3	H	0.319
4	H	0.044
5	H	0.044

	x	y	z	Total
	2.053	0.287	0.000	2.073
CHELPG
AIM
ESP

	x	y	z
x	3.669	-0.151	0.000
y	-0.151	3.941	0.000
z	0.000	0.000	3.779

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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