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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	-417.720307
Energy at 298.15K	-417.724385
HF Energy	-417.355365
Nuclear repulsion energy	60.255420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3853	3712	55.06
2	A'	2358	2272	97.90
3	A'	1148	1106	8.57
4	A'	1124	1083	35.41
5	A'	907	874	37.93
6	A'	773	745	132.41
7	A"	2364	2277	122.11
8	A"	905	872	15.70
9	A"	387	373	83.97

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.586	0.000
O2	-0.108	1.123	0.000
H3	0.783	1.491	0.000
H4	0.854	-0.841	1.038
H5	0.854	-0.841	-1.038

	P1	O2	H3	H4	H5
P1		1.7092	2.2609	1.4383	1.4383
O2	1.7092		0.9649	2.4212	2.4212
H3	2.2609	0.9649		2.5542	2.5542
H4	1.4383	2.4212	2.5542		2.0757
H5	1.4383	2.4212	2.5542	2.0757

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

using model chemistry: CCSD/aug-cc-pVDZ

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	-417.720734
Energy at 298.15K	-417.724658
HF Energy	-417.355437
Nuclear repulsion energy	60.210194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3867	3726	86.61
2	A'	2394	2306	78.44
3	A'	1162	1120	93.09
4	A'	1151	1109	21.01
5	A'	898	865	18.75
6	A'	768	740	103.78
7	A"	2398	2310	97.07
8	A"	916	882	3.05
9	A"	253	243	85.70

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.592	0.000
O2	0.039	1.125	0.000
H3	0.956	1.425	0.000
H4	-0.930	-0.777	1.039
H5	-0.930	-0.777	-1.039

	P1	O2	H3	H4	H5
P1		1.7166	2.2153	1.4327	1.4327
O2	1.7166		0.9644	2.3740	2.3740
H3	2.2153	0.9644		3.0797	3.0797
H4	1.4327	2.3740	3.0797		2.0770
H5	1.4327	2.3740	3.0797	2.0770

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	112.443		O2	P1	H4	100.220
O2	P1	H5	100.220		H4	P1	H5	92.373

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	108.140		O2	P1	H4	97.434
O2	P1	H5	97.434		H4	P1	H5	92.916

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

using model chemistry: CCSD/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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