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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	-417.627412
Energy at 298.15K	-417.631530
HF Energy	-417.312071
Nuclear repulsion energy	60.964723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3737	3585
2	A'	2353	2257
3	A'	1174	1127
4	A'	1151	1105
5	A'	929	892
6	A'	805	772
7	A"	2358	2262
8	A"	898	862
9	A"	427	409

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.574	0.000
O2	-0.108	1.105	0.000
H3	0.788	1.487	0.000
H4	0.842	-0.858	1.036
H5	0.842	-0.858	-1.036

	P1	O2	H3	H4	H5
P1		1.6784	2.2469	1.4337	1.4337
O2	1.6784		0.9735	2.4139	2.4139
H3	2.2469	0.9735		2.5642	2.5642
H4	1.4337	2.4139	2.5642		2.0710
H5	1.4337	2.4139	2.5642	2.0710

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

using model chemistry: QCISD(T)/6-31G*

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	-417.628473
Energy at 298.15K	-417.632414
HF Energy	-417.312156
Nuclear repulsion energy	60.875989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3769	3616
2	A'	2403	2306
3	A'	1202	1153
4	A'	1162	1114
5	A'	931	893
6	A'	795	762
7	A"	2405	2308
8	A"	925	887
9	A"	260	249

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.579	0.000
O2	0.038	1.110	0.000
H3	0.963	1.408	0.000
H4	-0.918	-0.797	1.035
H5	-0.918	-0.797	-1.035

	P1	O2	H3	H4	H5
P1		1.6889	2.1921	1.4262	1.4262
O2	1.6889		0.9720	2.3711	2.3711
H3	2.1921	0.9720		3.0780	3.0780
H4	1.4262	2.3711	3.0780		2.0708
H5	1.4262	2.3711	3.0780	2.0708

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.136		O2	P1	H4	101.440
O2	P1	H5	101.440		H4	P1	H5	92.481

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	107.882		O2	P1	H4	98.780
O2	P1	H5	98.780		H4	P1	H5	93.101

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

using model chemistry: QCISD(T)/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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