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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	-418.373758
Energy at 298.15K	-418.377805
HF Energy	-418.373758
Nuclear repulsion energy	60.545187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3684	36.06
2	A'	2234	2202	136.89
3	A'	1114	1098	19.70
4	A'	1072	1057	35.59
5	A'	885	872	37.10
6	A'	739	728	137.60
7	A"	2242	2210	170.66
8	A"	883	871	13.58
9	A"	395	389	112.70

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.580	0.000
O2	-0.109	1.113	0.000
H3	0.779	1.496	0.000
H4	0.865	-0.852	1.033
H5	0.865	-0.852	-1.033

	P1	O2	H3	H4	H5
P1		1.6929	2.2578	1.4458	1.4458
O2	1.6929		0.9671	2.4245	2.4245
H3	2.2578	0.9671		2.5669	2.5669
H4	1.4458	2.4245	2.5669		2.0664
H5	1.4458	2.4245	2.5669	2.0664

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

using model chemistry: B97D3/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	-418.374476
Energy at 298.15K	-418.378353
HF Energy	-418.374476
Nuclear repulsion energy	60.437769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3715	76.99
2	A'	2286	2253	107.09
3	A'	1119	1103	39.04
4	A'	1112	1096	70.19
5	A'	881	868	17.75
6	A'	732	721	107.85
7	A"	2288	2255	131.41
8	A"	902	889	0.76
9	A"	243	239	99.76

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.586	0.000
O2	0.040	1.119	0.000
H3	0.960	1.412	0.000
H4	-0.940	-0.783	1.033
H5	-0.940	-0.783	-1.033

	P1	O2	H3	H4	H5
P1		1.7051	2.2003	1.4376	1.4376
O2	1.7051		0.9659	2.3761	2.3761
H3	2.2003	0.9659		3.0820	3.0820
H4	1.4376	2.3761	3.0820		2.0667
H5	1.4376	2.3761	3.0820	2.0667

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.329		O2	P1	H4	100.857
O2	P1	H5	100.857		H4	P1	H5	91.229

Number	Element	Mulliken
1	P	0.260
2	O	-0.498
3	H	0.288
4	H	-0.025
5	H	-0.025

	x	y	z	Total
	2.206	-0.170	0.000	2.213
CHELPG
AIM
ESP

	x	y	z
x	4.008	-0.324	0.000
y	-0.324	4.199	0.000
z	0.000	0.000	4.104

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

using model chemistry: B97D3/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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