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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	-415.498441
Energy at 298.15K	-415.502658
HF Energy	-415.276249
Nuclear repulsion energy	61.599494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3627	3375	9.26
2	A'	2444	2275	112.21
3	A'	1238	1152	16.86
4	A'	1183	1101	91.10
5	A'	962	895	76.75
6	A'	864	804	154.56
7	A"	2436	2267	179.53
8	A"	948	882	36.43
9	A"	480	447	159.07

Atom	x (Å)	y (Å)	z (Å)
P1	-0.105	-0.564	0.000
O2	-0.105	1.086	0.000
H3	0.765	1.544	0.000
H4	0.829	-0.885	1.023
H5	0.829	-0.885	-1.023

	P1	O2	H3	H4	H5
P1		1.6504	2.2806	1.4221	1.4221
O2	1.6504		0.9836	2.4092	2.4092
H3	2.2806	0.9836		2.6359	2.6359
H4	1.4221	2.4092	2.6359		2.0458
H5	1.4221	2.4092	2.6359	2.0458

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

using model chemistry: CID/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	-415.497788
Energy at 298.15K	-415.501752
HF Energy	-415.274958
Nuclear repulsion energy	61.469644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3656	3402	38.48
2	A'	2503	2329	86.18
3	A'	1230	1144	42.20
4	A'	1196	1113	151.21
5	A'	976	909	16.91
6	A'	854	794	118.94
7	A"	2494	2321	130.94
8	A"	989	921	3.85
9	A"	237	220	122.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.037	-0.571	0.000
O2	0.037	1.092	0.000
H3	0.948	1.460	0.000
H4	-0.903	-0.819	1.025
H5	-0.903	-0.819	-1.025

	P1	O2	H3	H4	H5
P1		1.6633	2.2260	1.4129	1.4129
O2	1.6633		0.9824	2.3640	2.3640
H3	2.2260	0.9824		3.1103	3.1103
H4	1.4129	2.3640	3.1103		2.0493
H5	1.4129	2.3640	3.1103	2.0493

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	117.720		O2	P1	H4	103.028
O2	P1	H5	103.028		H4	P1	H5	91.991

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	111.994		O2	P1	H4	100.117
O2	P1	H5	100.117		H4	P1	H5	92.968

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

using model chemistry: CID/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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