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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	-417.831206
Energy at 298.15K	-417.835326
HF Energy	-417.397100
Nuclear repulsion energy	61.624842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3887	3715	67.59
2	A'	2371	2266	94.43
3	A'	1160	1108	14.47
4	A'	1120	1070	35.44
5	A'	924	884	33.63
6	A'	819	783	161.06
7	A"	2372	2267	120.14
8	A"	930	889	19.72
9	A"	403	385	86.35

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.569	0.000
O2	-0.107	1.091	0.000
H3	0.769	1.480	0.000
H4	0.843	-0.837	1.027
H5	0.843	-0.837	-1.027

	P1	O2	H3	H4	H5
P1		1.6594	2.2280	1.4239	1.4239
O2	1.6594		0.9587	2.3818	2.3818
H3	2.2280	0.9587		2.5355	2.5355
H4	1.4239	2.3818	2.5355		2.0534
H5	1.4239	2.3818	2.5355	2.0534

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

using model chemistry: CCSD/aug-cc-pVTZ

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	-417.831439
Energy at 298.15K	-417.835409
HF Energy	-417.397009
Nuclear repulsion energy	61.581869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3908	3736	105.59
2	A'	2408	2302	75.67
3	A'	1166	1115	35.76
4	A'	1157	1105	87.63
5	A'	921	880	27.56
6	A'	815	779	117.81
7	A"	2407	2300	94.90
8	A"	942	900	4.47
9	A"	266	254	89.86

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.574	0.000
O2	0.039	1.093	0.000
H3	0.943	1.411	0.000
H4	-0.918	-0.776	1.027
H5	-0.918	-0.776	-1.027

	P1	O2	H3	H4	H5
P1		1.6666	2.1802	1.4183	1.4183
O2	1.6666		0.9578	2.3378	2.3378
H3	2.1802	0.9578		3.0494	3.0494
H4	1.4183	2.3378	3.0494		2.0546
H5	1.4183	2.3378	3.0494	2.0546

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.940		O2	P1	H4	100.879
O2	P1	H5	100.879		H4	P1	H5	92.283

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	109.356		O2	P1	H4	98.224
O2	P1	H5	98.224		H4	P1	H5	92.822

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

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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