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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	-418.347407
Energy at 298.15K	-418.351541
HF Energy	-418.347407
Nuclear repulsion energy	61.574793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3819	3625	45.77
2	A'	2358	2238	144.95
3	A'	1181	1121	12.99
4	A'	1135	1078	71.52
5	A'	918	872	47.38
6	A'	823	781	149.17
7	A"	2363	2243	202.17
8	A"	906	860	21.74
9	A"	440	418	124.04

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.567	0.000
O2	-0.107	1.091	0.000
H3	0.776	1.480	0.000
H4	0.847	-0.853	1.024
H5	0.847	-0.853	-1.024

	P1	O2	H3	H4	H5
P1		1.6578	2.2292	1.4284	1.4284
O2	1.6578		0.9651	2.3951	2.3951
H3	2.2292	0.9651		2.5486	2.5486
H4	1.4284	2.3951	2.5486		2.0481
H5	1.4284	2.3951	2.5486	2.0481

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

using model chemistry: B1B95/6-31G*

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	-418.348523
Energy at 298.15K	-418.352484
HF Energy	-418.348523
Nuclear repulsion energy	61.486600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3849	3654	89.41
2	A'	2425	2302	115.79
3	A'	1182	1122	92.04
4	A'	1175	1115	80.02
5	A'	927	880	23.58
6	A'	819	777	106.63
7	A"	2426	2303	152.76
8	A"	940	892	1.98
9	A"	268	254	102.33

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.572	0.000
O2	0.039	1.096	0.000
H3	0.955	1.396	0.000
H4	-0.923	-0.789	1.023
H5	-0.923	-0.789	-1.023

	P1	O2	H3	H4	H5
P1		1.6685	2.1712	1.4208	1.4208
O2	1.6685		0.9637	2.3508	2.3508
H3	2.1712	0.9637		3.0574	3.0574
H4	1.4208	2.3508	3.0574		2.0466
H5	1.4208	2.3508	3.0574	2.0466

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.771		O2	P1	H4	101.547
O2	P1	H5	101.547		H4	P1	H5	91.598

Number	Element	Mulliken
1	P	0.323
2	O	-0.707
3	H	0.428
4	H	-0.022
5	H	-0.022

	x	y	z	Total
	2.324	0.052	0.000	2.325
CHELPG
AIM
ESP

	x	y	z
x	3.216	-0.290	0.000
y	-0.290	3.561	0.000
z	0.000	0.000	3.446

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

using model chemistry: B1B95/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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