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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	-417.620893
Energy at 298.15K	-417.625023
HF Energy	-417.312438
Nuclear repulsion energy	61.091943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3774	3564	39.49
2	A'	2376	2244	133.77
3	A'	1181	1115	8.50
4	A'	1160	1095	76.99
5	A'	938	886	73.52
6	A'	817	771	133.24
7	A"	2379	2247	191.36
8	A"	909	859	25.49
9	A"	427	404	126.40

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.573	0.000
O2	-0.107	1.102	0.000
H3	0.784	1.488	0.000
H4	0.841	-0.853	1.035
H5	0.841	-0.853	-1.035

	P1	O2	H3	H4	H5
P1		1.6747	2.2451	1.4313	1.4313
O2	1.6747		0.9713	2.4064	2.4064
H3	2.2451	0.9713		2.5598	2.5598
H4	1.4313	2.4064	2.5598		2.0696
H5	1.4313	2.4064	2.5598	2.0696

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

using model chemistry: CCSD/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	-417.621835
Energy at 298.15K	-417.625789
HF Energy	-417.312537
Nuclear repulsion energy	61.011521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3805	3593	76.59
2	A'	2426	2291	108.46
3	A'	1207	1140	153.39
4	A'	1169	1104	32.75
5	A'	938	886	19.89
6	A'	807	762	104.88
7	A"	2427	2292	146.75
8	A"	933	881	2.44
9	A"	263	248	108.64

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.578	0.000
O2	0.038	1.106	0.000
H3	0.959	1.411	0.000
H4	-0.916	-0.793	1.035
H5	-0.916	-0.793	-1.035

	P1	O2	H3	H4	H5
P1		1.6846	2.1920	1.4238	1.4238
O2	1.6846		0.9699	2.3643	2.3643
H3	2.1920	0.9699		3.0732	3.0732
H4	1.4238	2.3643	3.0732		2.0698
H5	1.4238	2.3643	3.0732	2.0698

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.412		O2	P1	H4	101.282
O2	P1	H5	101.282		H4	P1	H5	92.605

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	108.301		O2	P1	H4	98.689
O2	P1	H5	98.689		H4	P1	H5	93.244

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

using model chemistry: CCSD/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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