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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	-417.821610
Energy at 298.15K	-417.825768
HF Energy	-417.399181
Nuclear repulsion energy	62.078553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3925	3738	68.51
2	A'	2382	2268	95.86
3	A'	1172	1116	12.75
4	A'	1137	1082	44.20
5	A'	940	895	32.79
6	A'	845	805	165.86
7	A"	2382	2268	138.56
8	A"	946	901	22.07
9	A"	426	405	96.07

Atom	x (Å)	y (Å)	z (Å)
P1	-0.106	-0.562	0.000
O2	-0.106	1.081	0.000
H3	0.768	1.470	0.000
H4	0.838	-0.842	1.023
H5	0.838	-0.842	-1.023

	P1	O2	H3	H4	H5
P1		1.6434	2.2120	1.4200	1.4200
O2	1.6434		0.9564	2.3738	2.3738
H3	2.2120	0.9564		2.5286	2.5286
H4	1.4200	2.3738	2.5286		2.0459
H5	1.4200	2.3738	2.5286	2.0459

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

using model chemistry: CCD/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	-417.821366
Energy at 298.15K	-417.825364
HF Energy	-417.398535
Nuclear repulsion energy	61.999729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3947	3758	111.68
2	A'	2419	2303	78.48
3	A'	1178	1122	55.11
4	A'	1171	1115	71.58
5	A'	938	893	24.88
6	A'	838	798	121.16
7	A"	2417	2301	110.80
8	A"	954	909	4.23
9	A"	275	262	87.39

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.567	0.000
O2	0.038	1.085	0.000
H3	0.941	1.398	0.000
H4	-0.913	-0.784	1.024
H5	-0.913	-0.784	-1.024

	P1	O2	H3	H4	H5
P1		1.6520	2.1624	1.4144	1.4144
O2	1.6520		0.9556	2.3336	2.3336
H3	2.1624	0.9556		3.0409	3.0409
H4	1.4144	2.3336	3.0409		2.0472
H5	1.4144	2.3336	3.0409	2.0472

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.978		O2	P1	H4	101.341
O2	P1	H5	101.341		H4	P1	H5	92.174

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	109.119		O2	P1	H4	98.816
O2	P1	H5	98.816		H4	P1	H5	92.719

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

using model chemistry: CCD/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)