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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	-418.351547
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	3646	45.77
2	A'	2358	2251	144.95
3	A'	1181	1127	12.99
4	A'	1135	1084	71.52
5	A'	918	877	47.38
6	A'	823	785	149.17
7	A"	2363	2256	202.17
8	A"	906	865	21.74
9	A"	440	420	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	-418.352490
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	3675	89.41
2	A'	2425	2316	115.79
3	A'	1182	1129	92.04
4	A'	1175	1122	80.02
5	A'	927	885	23.58
6	A'	819	782	106.63
7	A"	2426	2317	152.76
8	A"	940	897	1.98
9	A"	268	255	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)