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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	-417.594088
Energy at 298.15K	-417.598251
HF Energy	-417.313288
Nuclear repulsion energy	61.448441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3877	3581	52.19
2	A'	2454	2267	137.16
3	A'	1206	1114	5.58
4	A'	1183	1093	86.81
5	A'	958	885	73.95
6	A'	842	778	146.03
7	A"	2454	2267	199.53
8	A"	936	865	27.21
9	A"	439	405	130.88

Atom	x (Å)	y (Å)	z (Å)
P1	-0.106	-0.570	0.000
O2	-0.106	1.095	0.000
H3	0.776	1.487	0.000
H4	0.833	-0.849	1.032
H5	0.833	-0.849	-1.032

	P1	O2	H3	H4	H5
P1		1.6647	2.2377	1.4227	1.4227
O2	1.6647		0.9649	2.3924	2.3924
H3	2.2377	0.9649		2.5538	2.5538
H4	1.4227	2.3924	2.5538		2.0632
H5	1.4227	2.3924	2.5538	2.0632

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

using model chemistry: CID/6-31G*

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	-417.594808
Energy at 298.15K	-417.598804
HF Energy	-417.313425
Nuclear repulsion energy	61.378954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3906	3608	93.62
2	A'	2503	2312	111.83
3	A'	1220	1126	165.12
4	A'	1203	1111	34.58
5	A'	957	884	23.47
6	A'	833	770	113.57
7	A"	2501	2310	152.09
8	A"	955	882	3.64
9	A"	278	256	113.55

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.575	0.000
O2	0.038	1.099	0.000
H3	0.949	1.413	0.000
H4	-0.906	-0.794	1.032
H5	-0.906	-0.794	-1.032

	P1	O2	H3	H4	H5
P1		1.6737	2.1863	1.4156	1.4156
O2	1.6737		0.9635	2.3535	2.3535
H3	2.1863	0.9635		3.0618	3.0618
H4	1.4156	2.3535	3.0618		2.0636
H5	1.4156	2.3535	3.0618	2.0636

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.965		O2	P1	H4	101.300
O2	P1	H5	101.300		H4	P1	H5	92.955

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	108.999		O2	P1	H4	98.906
O2	P1	H5	98.906		H4	P1	H5	93.586

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

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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