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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A₁^'
1	2	no	CS cis	¹A₁^'

	hartrees
Energy at 0K	-417.354597
Energy at 298.15K	-417.358842
HF Energy	-417.354597
Nuclear repulsion energy	62.451107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4174	3775	72.71
2	A'	2500	2261	149.40
3	A'	1279	1157	26.54
4	A'	1225	1107	104.52
5	A'	1003	908	80.83
6	A'	889	804	195.99
7	A"	2483	2245	222.61
8	A"	1011	914	42.47
9	A"	470	425	168.60

Atom	x (Å)	y (Å)	z (Å)
P1	-0.103	-0.561	0.000
O2	-0.103	1.072	0.000
H3	0.725	1.516	0.000
H4	0.824	-0.837	1.029
H5	0.824	-0.837	-1.029

	P1	O2	H3	H4	H5
P1		1.6328	2.2357	1.4119	1.4119
O2	1.6328		0.9395	2.3580	2.3580
H3	2.2357	0.9395		2.5696	2.5696
H4	1.4119	2.3580	2.5696		2.0576
H5	1.4119	2.3580	2.5696	2.0576

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

using model chemistry: HF/6-311G*

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	-417.353332
Energy at 298.15K	-417.357396
HF Energy	-417.353332
Nuclear repulsion energy	62.334710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4199	3797	110.01
2	A'	2550	2306	120.24
3	A'	1276	1154	39.37
4	A'	1239	1120	199.25
5	A'	1003	907	34.27
6	A'	874	791	149.36
7	A"	2533	2290	164.69
8	A"	1015	918	6.98
9	A"	294	266	145.04

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.566	0.000
O2	0.038	1.077	0.000
H3	0.899	1.452	0.000
H4	-0.889	-0.793	1.030
H5	-0.889	-0.793	-1.030

	P1	O2	H3	H4	H5
P1		1.6426	2.1930	1.4045	1.4045
O2	1.6426		0.9383	2.3276	2.3276
H3	2.1930	0.9383		3.0487	3.0487
H4	1.4045	2.3276	3.0487		2.0598
H5	1.4045	2.3276	3.0487	2.0598

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	118.201		O2	P1	H4	101.267
O2	P1	H5	101.267		H4	P1	H5	93.551

Number	Element	Mulliken
1	P	0.425
2	O	-0.840
3	H	0.458
4	H	-0.021
5	H	-0.021

	x	y	z	Total
	2.398	-0.029	0.000	2.398
CHELPG
AIM
ESP

	x	y	z
x	3.323	-0.297	0.000
y	-0.297	3.322	0.000
z	0.000	0.000	3.632

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

using model chemistry: HF/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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