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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	-418.234260
Energy at 298.15K	-418.238357
HF Energy	-418.234260
Nuclear repulsion energy	61.584887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3869	3721	68.98
2	A'	2327	2238	95.90
3	A'	1131	1088	7.84
4	A'	1094	1053	38.37
5	A'	906	871	19.51
6	A'	804	773	162.19
7	A"	2333	2244	115.28
8	A"	912	877	16.87
9	A"	400	385	87.01

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.568	0.000
O2	-0.107	1.090	0.000
H3	0.767	1.485	0.000
H4	0.851	-0.843	1.027
H5	0.851	-0.843	-1.027

	P1	O2	H3	H4	H5
P1		1.6577	2.2311	1.4314	1.4314
O2	1.6577		0.9593	2.3892	2.3892
H3	2.2311	0.9593		2.5454	2.5454
H4	1.4314	2.3892	2.5454		2.0533
H5	1.4314	2.3892	2.5454	2.0533

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	-418.234681
Energy at 298.15K	-418.238638
HF Energy	-418.234681
Nuclear repulsion energy	61.512384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3895	3746	116.13
2	A'	2373	2282	75.89
3	A'	1143	1099	71.70
4	A'	1132	1088	40.72
5	A'	904	869	27.16
6	A'	802	772	116.35
7	A"	2376	2285	89.87
8	A"	928	892	3.32
9	A"	268	258	87.36

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.573	0.000
O2	0.040	1.093	0.000
H3	0.944	1.410	0.000
H4	-0.927	-0.779	1.027
H5	-0.927	-0.779	-1.027

	P1	O2	H3	H4	H5
P1		1.6667	2.1799	1.4253	1.4253
O2	1.6667		0.9583	2.3441	2.3441
H3	2.1799	0.9583		3.0573	3.0573
H4	1.4253	2.3441	3.0573		2.0546
H5	1.4253	2.3441	3.0573	2.0546

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.319		O2	P1	H4	101.073
O2	P1	H5	101.073		H4	P1	H5	91.653

Number	Element	Mulliken
1	P	0.199
2	O	-0.465
3	H	0.160
4	H	0.053
5	H	0.053

	x	y	z	Total
	1.977	0.105	0.000	1.980
CHELPG
AIM
ESP

	x	y	z
x	5.027	-0.115	0.000
y	-0.115	5.133	0.000
z	0.000	0.000	4.813

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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