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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	-418.424209
Energy at 298.15K	-418.428304
HF Energy	-418.424209
Nuclear repulsion energy	60.946767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3654	41.67
2	A'	2321	2237	119.73
3	A'	1150	1108	22.42
4	A'	1090	1051	39.72
5	A'	902	869	33.44
6	A'	781	752	149.97
7	A"	2324	2239	159.98
8	A"	909	876	17.02
9	A"	409	394	113.68

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.576	0.000
O2	-0.108	1.105	0.000
H3	0.776	1.495	0.000
H4	0.852	-0.846	1.031
H5	0.852	-0.846	-1.031

	P1	O2	H3	H4	H5
P1		1.6810	2.2514	1.4337	1.4337
O2	1.6810		0.9658	2.4058	2.4058
H3	2.2514	0.9658		2.5584	2.5584
H4	1.4337	2.4058	2.5584		2.0611
H5	1.4337	2.4058	2.5584	2.0611

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

using model chemistry: TPSSh/TZVP

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	-418.425129
Energy at 298.15K	-418.429052
HF Energy	-418.425129
Nuclear repulsion energy	60.839447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3817	3678	83.37
2	A'	2377	2290	92.53
3	A'	1154	1112	26.20
4	A'	1130	1089	92.37
5	A'	900	867	23.87
6	A'	775	747	110.83
7	A"	2374	2288	120.94
8	A"	928	894	1.78
9	A"	251	242	106.68

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.582	0.000
O2	0.039	1.110	0.000
H3	0.954	1.415	0.000
H4	-0.926	-0.780	1.031
H5	-0.926	-0.780	-1.031

	P1	O2	H3	H4	H5
P1		1.6925	2.1969	1.4266	1.4266
O2	1.6925		0.9647	2.3598	2.3598
H3	2.1969	0.9647		3.0690	3.0690
H4	1.4266	2.3598	3.0690		2.0629
H5	1.4266	2.3598	3.0690	2.0629

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.801		O2	P1	H4	100.840
O2	P1	H5	100.840		H4	P1	H5	91.907

Number	Element	Mulliken
1	P	0.253
2	O	-0.504
3	H	0.294
4	H	-0.022
5	H	-0.022

	x	y	z	Total
	2.260	-0.258	0.000	2.275
CHELPG
AIM
ESP

	x	y	z
x	3.845	-0.301	0.000
y	-0.301	4.080	0.000
z	0.000	0.000	4.000

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

using model chemistry: TPSSh/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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