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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	-417.663206
Energy at 298.15K	-417.667329
HF Energy	-417.329453
Nuclear repulsion energy	61.065726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3903	3690	55.46
2	A'	2419	2287	140.74
3	A'	1179	1115	33.27
4	A'	1118	1057	39.99
5	A'	932	881	62.88
6	A'	791	747	165.10
7	A"	2424	2291	166.54
8	A"	922	872	23.25
9	A"	424	401	123.32

Atom	x (Å)	y (Å)	z (Å)
P1	-0.106	-0.578	0.000
O2	-0.106	1.104	0.000
H3	0.768	1.509	0.000
H4	0.834	-0.834	1.030
H5	0.834	-0.834	-1.030

	P1	O2	H3	H4	H5
P1		1.6821	2.2628	1.4178	1.4178
O2	1.6821		0.9636	2.3874	2.3874
H3	2.2628	0.9636		2.5598	2.5598
H4	1.4178	2.3874	2.5598		2.0600
H5	1.4178	2.3874	2.5598	2.0600

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

using model chemistry: QCISD/6-31+G**

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	-417.663974
Energy at 298.15K	-417.667935
HF Energy	-417.329708
Nuclear repulsion energy	60.983339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3926	3711	91.56
2	A'	2466	2331	108.23
3	A'	1179	1114	30.08
4	A'	1154	1091	132.93
5	A'	918	868	23.89
6	A'	782	739	125.87
7	A"	2468	2333	123.44
8	A"	935	884	3.27
9	A"	275	260	125.63

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.583	0.000
O2	0.038	1.108	0.000
H3	0.943	1.435	0.000
H4	-0.906	-0.775	1.031
H5	-0.906	-0.775	-1.031

	P1	O2	H3	H4	H5
P1		1.6918	2.2123	1.4110	1.4110
O2	1.6918		0.9627	2.3457	2.3457
H3	2.2123	0.9627		3.0610	3.0610
H4	1.4110	2.3457	3.0610		2.0618
H5	1.4110	2.3457	3.0610	2.0618

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.845		O2	P1	H4	100.385
O2	P1	H5	100.385		H4	P1	H5	93.180

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	109.837		O2	P1	H4	97.813
O2	P1	H5	97.813		H4	P1	H5	93.879

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

using model chemistry: QCISD/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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