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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A₁^'
1	2	no	CS cis	¹A₁^'

	hartrees
Energy at 0K	-417.824387
Energy at 298.15K	-417.828540
HF Energy	-417.399051
Nuclear repulsion energy	62.007689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3906	3906	65.01
2	A'	2373	2373	96.75
3	A'	1169	1169	12.99
4	A'	1135	1135	42.87
5	A'	937	937	33.89
6	A'	838	838	160.65
7	A"	2372	2372	139.56
8	A"	942	942	21.63
9	A"	424	424	94.54

Atom	x (Å)	y (Å)	z (Å)
P1	-0.106	-0.563	0.000
O2	-0.106	1.083	0.000
H3	0.770	1.468	0.000
H4	0.839	-0.842	1.023
H5	0.839	-0.842	-1.023

	P1	O2	H3	H4	H5
P1		1.6458	2.2119	1.4208	1.4208
O2	1.6458		0.9575	2.3761	2.3761
H3	2.2119	0.9575		2.5272	2.5272
H4	1.4208	2.3761	2.5272		2.0463
H5	1.4208	2.3761	2.5272	2.0463

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

using model chemistry: CCSD/cc-pV(T+d)Z

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	-417.824195
Energy at 298.15K	-417.828188
HF Energy	-417.398409
Nuclear repulsion energy	61.937922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3928	3928	107.55
2	A'	2410	2410	79.36
3	A'	1176	1176	61.76
4	A'	1169	1169	63.42
5	A'	935	935	23.35
6	A'	833	833	118.71
7	A"	2407	2407	112.04
8	A"	951	951	3.99
9	A"	274	274	86.05

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.568	0.000
O2	0.038	1.086	0.000
H3	0.944	1.396	0.000
H4	-0.914	-0.784	1.024
H5	-0.914	-0.784	-1.024

	P1	O2	H3	H4	H5
P1		1.6540	2.1620	1.4152	1.4152
O2	1.6540		0.9566	2.3355	2.3355
H3	2.1620	0.9566		3.0416	3.0416
H4	1.4152	2.3355	3.0416		2.0476
H5	1.4152	2.3355	3.0416	2.0476

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.705		O2	P1	H4	101.327
O2	P1	H5	101.327		H4	P1	H5	92.128

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	108.865		O2	P1	H4	98.794
O2	P1	H5	98.794		H4	P1	H5	92.680

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

using model chemistry: CCSD/cc-pV(T+d)Z

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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