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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A₁^'
1	2	no	CS cis	¹A₁^'

	hartrees
Energy at 0K	-417.825163
Energy at 298.15K	-417.829314
HF Energy	-417.398999
Nuclear repulsion energy	61.978126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3900	3724	64.35
2	A'	2371	2263	97.67
3	A'	1168	1115	13.54
4	A'	1134	1083	42.00
5	A'	935	893	34.72
6	A'	835	798	158.14
7	A"	2370	2262	140.25
8	A"	939	897	21.38
9	A"	423	404	94.14

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.563	0.000
O2	-0.107	1.084	0.000
H3	0.771	1.467	0.000
H4	0.839	-0.843	1.023
H5	0.839	-0.843	-1.023

	P1	O2	H3	H4	H5
P1		1.6468	2.2120	1.4211	1.4211
O2	1.6468		0.9578	2.3775	2.3775
H3	2.2120	0.9578		2.5274	2.5274
H4	1.4211	2.3775	2.5274		2.0463
H5	1.4211	2.3775	2.5274	2.0463

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

using model chemistry: QCISD/cc-pV(T+d)Z

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	-417.825010
Energy at 298.15K	-417.829001
HF Energy	-417.398348
Nuclear repulsion energy	61.907325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3922	3744	106.93
2	A'	2408	2299	80.21
3	A'	1175	1122	59.43
4	A'	1168	1115	64.96
5	A'	934	891	22.44
6	A'	830	792	117.48
7	A"	2405	2296	112.78
8	A"	950	907	3.84
9	A"	274	262	85.45

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.568	0.000
O2	0.038	1.087	0.000
H3	0.945	1.394	0.000
H4	-0.915	-0.784	1.024
H5	-0.915	-0.784	-1.024

	P1	O2	H3	H4	H5
P1		1.6552	2.1617	1.4154	1.4154
O2	1.6552		0.9569	2.3363	2.3363
H3	2.1617	0.9569		3.0417	3.0417
H4	1.4154	2.3363	3.0417		2.0476
H5	1.4154	2.3363	3.0417	2.0476

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.606		O2	P1	H4	101.350
O2	P1	H5	101.350		H4	P1	H5	92.110

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	108.738		O2	P1	H4	98.780
O2	P1	H5	98.780		H4	P1	H5	92.656

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

using model chemistry: QCISD/cc-pV(T+d)Z

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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