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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	-417.651853
Energy at 298.15K	-417.655989
HF Energy	-417.324066
Nuclear repulsion energy	61.308394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3909	3680	40.07
2	A'	2416	2275	136.76
3	A'	1186	1117	17.51
4	A'	1164	1096	74.52
5	A'	938	883	75.06
6	A'	816	768	138.55
7	A"	2419	2278	193.85
8	A"	918	864	27.73
9	A"	425	400	121.58

Atom	x (Å)	y (Å)	z (Å)
P1	-0.106	-0.572	0.000
O2	-0.106	1.100	0.000
H3	0.777	1.484	0.000
H4	0.835	-0.850	1.024
H5	0.835	-0.850	-1.024

	P1	O2	H3	H4	H5
P1		1.6725	2.2377	1.4189	1.4189
O2	1.6725		0.9627	2.3956	2.3956
H3	2.2377	0.9627		2.5493	2.5493
H4	1.4189	2.3956	2.5493		2.0489
H5	1.4189	2.3956	2.5493	2.0489

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

using model chemistry: QCISD/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	-417.652677
Energy at 298.15K	-417.656647
HF Energy	-417.324131
Nuclear repulsion energy	61.224556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3935	3704	76.40
2	A'	2464	2320	111.21
3	A'	1190	1121	146.85
4	A'	1188	1119	41.61
5	A'	944	889	19.47
6	A'	807	760	109.16
7	A"	2465	2320	149.84
8	A"	943	888	3.21
9	A"	267	252	102.61

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.577	0.000
O2	0.038	1.105	0.000
H3	0.951	1.407	0.000
H4	-0.909	-0.794	1.025
H5	-0.909	-0.794	-1.025

	P1	O2	H3	H4	H5
P1		1.6824	2.1839	1.4117	1.4117
O2	1.6824		0.9616	2.3560	2.3560
H3	2.1839	0.9616		3.0575	3.0575
H4	1.4117	2.3560	3.0575		2.0501
H5	1.4117	2.3560	3.0575	2.0501

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.478		O2	P1	H4	101.281
O2	P1	H5	101.281		H4	P1	H5	92.439

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	108.269		O2	P1	H4	98.811
O2	P1	H5	98.811		H4	P1	H5	93.124

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

using model chemistry: QCISD/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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