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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	-418.387704
Energy at 298.15K	-418.391803
HF Energy	-418.387704
Nuclear repulsion energy	60.589995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3730	3627	42.02
2	A'	2304	2241	116.23
3	A'	1143	1111	14.34
4	A'	1108	1077	42.13
5	A'	893	869	35.35
6	A'	783	761	119.86
7	A"	2307	2243	170.59
8	A"	890	865	14.54
9	A"	419	408	99.17

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.577	0.000
O2	-0.109	1.114	0.000
H3	0.795	1.473	0.000
H4	0.858	-0.862	1.033
H5	0.858	-0.862	-1.033

	P1	O2	H3	H4	H5
P1		1.6914	2.2410	1.4434	1.4434
O2	1.6914		0.9729	2.4301	2.4301
H3	2.2410	0.9729		2.5535	2.5535
H4	1.4434	2.4301	2.5535		2.0655
H5	1.4434	2.4301	2.5535	2.0655

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

using model chemistry: TPSSh/cc-pVDZ

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	-418.388525
Energy at 298.15K	-418.392416
HF Energy	-418.388525
Nuclear repulsion energy	60.475542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3755	3651	77.70
2	A'	2359	2294	95.20
3	A'	1150	1118	73.90
4	A'	1141	1109	37.91
5	A'	900	875	13.02
6	A'	778	757	90.35
7	A"	2356	2291	134.99
8	A"	919	893	1.31
9	A"	229	223	77.44

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.584	0.000
O2	0.039	1.120	0.000
H3	0.973	1.388	0.000
H4	-0.937	-0.790	1.033
H5	-0.937	-0.790	-1.033

	P1	O2	H3	H4	H5
P1		1.7038	2.1823	1.4361	1.4361
O2	1.7038		0.9716	2.3805	2.3805
H3	2.1823	0.9716		3.0757	3.0757
H4	1.4361	2.3805	3.0757		2.0654
H5	1.4361	2.3805	3.0757	2.0654

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	111.656		O2	P1	H4	101.351
O2	P1	H5	101.351		H4	P1	H5	91.366

Number	Element	Mulliken
1	P	0.250
2	O	-0.382
3	H	0.178
4	H	-0.023
5	H	-0.023

	x	y	z	Total
	2.029	-0.100	0.000	2.032
CHELPG
AIM
ESP

	x	y	z
x	3.648	-0.334	0.000
y	-0.334	3.905	0.000
z	0.000	0.000	3.818

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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