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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	-417.738951
Energy at 298.15K	-417.743103
HF Energy	-417.341570
Nuclear repulsion energy	61.832332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3910	3704	61.58
2	A'	2398	2271	84.53
3	A'	1186	1124	11.39
4	A'	1153	1092	50.35
5	A'	940	890	45.00
6	A'	828	785	135.84
7	A"	2399	2273	128.57
8	A"	939	889	22.28
9	A"	429	407	98.12

Atom	x (Å)	y (Å)	z (Å)
P1	-0.106	-0.565	0.000
O2	-0.106	1.088	0.000
H3	0.775	1.464	0.000
H4	0.837	-0.848	1.025
H5	0.837	-0.848	-1.025

	P1	O2	H3	H4	H5
P1		1.6522	2.2115	1.4219	1.4219
O2	1.6522		0.9582	2.3850	2.3850
H3	2.2115	0.9582		2.5298	2.5298
H4	1.4219	2.3850	2.5298		2.0510
H5	1.4219	2.3850	2.5298	2.0510

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

using model chemistry: QCISD/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	-417.739448
Energy at 298.15K	-417.743442
HF Energy	-417.341260
Nuclear repulsion energy	61.744735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3932	3725	102.46
2	A'	2436	2308	68.18
3	A'	1191	1129	86.78
4	A'	1186	1124	54.27
5	A'	947	897	19.01
6	A'	821	777	107.25
7	A"	2434	2306	99.31
8	A"	961	910	3.93
9	A"	276	262	89.94

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.570	0.000
O2	0.038	1.091	0.000
H3	0.947	1.392	0.000
H4	-0.914	-0.787	1.025
H5	-0.914	-0.787	-1.025

	P1	O2	H3	H4	H5
P1		1.6614	2.1622	1.4162	1.4162
O2	1.6614		0.9574	2.3424	2.3424
H3	2.1622	0.9574		3.0436	3.0436
H4	1.4162	2.3424	3.0436		2.0509
H5	1.4162	2.3424	3.0436	2.0509

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.111		O2	P1	H4	101.498
O2	P1	H5	101.498		H4	P1	H5	92.305

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	108.290		O2	P1	H4	98.814
O2	P1	H5	98.814		H4	P1	H5	92.787

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

using model chemistry: QCISD/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)