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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	-417.739949
Energy at 298.15K	-417.744113
HF Energy	-417.341693
Nuclear repulsion energy	62.026473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3891	3657	73.87
2	A'	2440	2294	83.73
3	A'	1196	1124	17.13
4	A'	1141	1072	44.99
5	A'	938	881	36.95
6	A'	840	789	143.28
7	A"	2445	2298	125.73
8	A"	941	885	21.48
9	A"	439	413	99.37

Atom	x (Å)	y (Å)	z (Å)
P1	-0.106	-0.562	0.000
O2	-0.106	1.084	0.000
H3	0.777	1.459	0.000
H4	0.833	-0.852	1.021
H5	0.833	-0.852	-1.021

	P1	O2	H3	H4	H5
P1		1.6459	2.2059	1.4170	1.4170
O2	1.6459		0.9598	2.3816	2.3816
H3	2.2059	0.9598		2.5274	2.5274
H4	1.4170	2.3816	2.5274		2.0411
H5	1.4170	2.3816	2.5274	2.0411

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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	-417.740525
Energy at 298.15K	-417.744530
HF Energy	-417.341357
Nuclear repulsion energy	61.934101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3916	3680	123.80
2	A'	2482	2333	66.55
3	A'	1201	1129	33.06
4	A'	1180	1109	102.97
5	A'	945	888	18.62
6	A'	833	783	110.50
7	A"	2484	2334	95.14
8	A"	967	909	3.66
9	A"	281	264	89.80

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.568	0.000
O2	0.038	1.088	0.000
H3	0.950	1.383	0.000
H4	-0.912	-0.787	1.020
H5	-0.912	-0.787	-1.020

	P1	O2	H3	H4	H5
P1		1.6559	2.1538	1.4109	1.4109
O2	1.6559		0.9588	2.3361	2.3361
H3	2.1538	0.9588		3.0358	3.0358
H4	1.4109	2.3361	3.0358		2.0400
H5	1.4109	2.3361	3.0358	2.0400

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.025		O2	P1	H4	101.815
O2	P1	H5	101.815		H4	P1	H5	92.147

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	107.928		O2	P1	H4	98.921
O2	P1	H5	98.921		H4	P1	H5	92.595

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

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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