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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	-415.338020
Energy at 298.15K	-415.342130
HF Energy	-415.152024
Nuclear repulsion energy	59.505155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3589	3344	2.73
2	A'	2184	2035	121.08
3	A'	1214	1131	11.55
4	A'	1144	1066	88.46
5	A'	923	860	84.19
6	A'	783	729	65.45
7	A"	2176	2027	197.32
8	A"	880	820	29.63
9	A"	419	390	149.70

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.590	0.000
O2	-0.107	1.136	0.000
H3	0.785	1.558	0.000
H4	0.840	-0.901	1.055
H5	0.840	-0.901	-1.055

	P1	O2	H3	H4	H5
P1		1.7254	2.3251	1.4515	1.4515
O2	1.7254		0.9866	2.4814	2.4814
H3	2.3251	0.9866		2.6757	2.6757
H4	1.4515	2.4814	2.6757		2.1102
H5	1.4515	2.4814	2.6757	2.1102

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	-415.340175
Energy at 298.15K	-415.344077
HF Energy	-415.153508
Nuclear repulsion energy	59.414701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3625	3377	24.82
2	A'	2259	2104	90.45
3	A'	1219	1136	125.85
4	A'	1160	1081	33.03
5	A'	925	862	22.56
6	A'	774	721	49.52
7	A"	2250	2096	144.60
8	A"	924	861	3.70
9	A"	229	213	129.59

Atom	x (Å)	y (Å)	z (Å)
P1	0.037	-0.597	0.000
O2	0.037	1.142	0.000
H3	0.964	1.476	0.000
H4	-0.913	-0.830	1.055
H5	-0.913	-0.830	-1.055

	P1	O2	H3	H4	H5
P1		1.7389	2.2705	1.4391	1.4391
O2	1.7389		0.9846	2.4303	2.4303
H3	2.2705	0.9846		3.1550	3.1550
H4	1.4391	2.4303	3.1550		2.1106
H5	1.4391	2.4303	3.1550	2.1106

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	115.313		O2	P1	H4	102.375
O2	P1	H5	102.375		H4	P1	H5	93.254

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	109.834		O2	P1	H4	99.333
O2	P1	H5	99.333		H4	P1	H5	94.329

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)