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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	-415.351074
Energy at 298.15K	-415.355156
HF Energy	-415.151212
Nuclear repulsion energy	59.230690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3417	0.86
2	A'	2115	2057	116.49
3	A'	1204	1171	14.31
4	A'	1121	1090	79.08
5	A'	907	882	82.90
6	A'	761	740	58.16
7	A"	2113	2055	187.13
8	A"	863	839	27.98
9	A"	411	399	144.42

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.592	0.000
O2	-0.108	1.141	0.000
H3	0.793	1.555	0.000
H4	0.848	-0.906	1.058
H5	0.848	-0.906	-1.058

	P1	O2	H3	H4	H5
P1		1.7331	2.3285	1.4601	1.4601
O2	1.7331		0.9916	2.4949	2.4949
H3	2.3285	0.9916		2.6796	2.6796
H4	1.4601	2.4949	2.6796		2.1160
H5	1.4601	2.4949	2.6796	2.1160

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

using model chemistry: CCD/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	-415.353428
Energy at 298.15K	-415.357288
HF Energy	-415.152668
Nuclear repulsion energy	59.124358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3549	3451	19.19
2	A'	2190	2129	86.06
3	A'	1213	1180	117.13
4	A'	1135	1103	31.83
5	A'	910	885	22.11
6	A'	751	730	42.70
7	A"	2186	2125	138.31
8	A"	908	883	3.02
9	A"	214	208	124.29

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.600	0.000
O2	0.038	1.148	0.000
H3	0.973	1.472	0.000
H4	-0.922	-0.831	1.058
H5	-0.922	-0.831	-1.058

	P1	O2	H3	H4	H5
P1		1.7478	2.2727	1.4473	1.4473
O2	1.7478		0.9896	2.4410	2.4410
H3	2.2727	0.9896		3.1645	3.1645
H4	1.4473	2.4410	3.1645		2.1164
H5	1.4473	2.4410	3.1645	2.1164

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.681		O2	P1	H4	102.426
O2	P1	H5	102.426		H4	P1	H5	92.874

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	109.081		O2	P1	H4	99.198
O2	P1	H5	99.198		H4	P1	H5	93.960

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

using model chemistry: CCD/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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