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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	-418.380791
Energy at 298.15K	-418.384867
HF Energy	-418.380791
Nuclear repulsion energy	60.955356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3828	3691	58.13
2	A'	2315	2232	152.68
3	A'	1151	1110	21.11
4	A'	1080	1041	42.11
5	A'	902	869	40.92
6	A'	772	744	169.75
7	A"	2321	2238	175.55
8	A"	902	870	17.22
9	A"	404	389	122.81

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.577	0.000
O2	-0.107	1.102	0.000
H3	0.764	1.520	0.000
H4	0.852	-0.846	1.031
H5	0.852	-0.846	-1.031

	P1	O2	H3	H4	H5
P1		1.6790	2.2704	1.4341	1.4341
O2	1.6790		0.9664	2.4041	2.4041
H3	2.2704	0.9664		2.5821	2.5821
H4	1.4341	2.4041	2.5821		2.0627
H5	1.4341	2.4041	2.5821	2.0627

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

using model chemistry: B3LYP/6-31+G**

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	-418.381857
Energy at 298.15K	-418.385774
HF Energy	-418.381857
Nuclear repulsion energy	60.867215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3858	3720	103.29
2	A'	2373	2288	115.18
3	A'	1155	1114	21.92
4	A'	1124	1084	115.44
5	A'	894	862	26.52
6	A'	765	738	123.78
7	A"	2375	2290	129.00
8	A"	919	886	1.99
9	A"	258	248	121.36

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.583	0.000
O2	0.039	1.108	0.000
H3	0.947	1.437	0.000
H4	-0.926	-0.778	1.031
H5	-0.926	-0.778	-1.031

	P1	O2	H3	H4	H5
P1		1.6902	2.2137	1.4263	1.4263
O2	1.6902		0.9652	2.3564	2.3564
H3	2.2137	0.9652		3.0785	3.0785
H4	1.4263	2.3564	3.0785		2.0629
H5	1.4263	2.3564	3.0785	2.0629

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	115.586		O2	P1	H4	100.819
O2	P1	H5	100.819		H4	P1	H5	91.974

Number	Element	Mulliken
1	P	0.382
2	O	-0.663
3	H	0.360
4	H	-0.040
5	H	-0.040

	x	y	z	Total
	2.337	-0.228	0.000	2.348
CHELPG
AIM
ESP

	x	y	z
x	3.990	-0.286	0.000
y	-0.286	4.297	0.000
z	0.000	0.000	4.020

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

using model chemistry: B3LYP/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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