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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	-412.064399
Energy at 298.15K	-412.068426
HF Energy	-412.064399
Nuclear repulsion energy	59.413782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3624	3245	38.64
2	A'	2606	2334	67.35
3	A'	1360	1218	34.79
4	A'	1336	1197	1.55
5	A'	978	876	37.99
6	A'	796	712	24.92
7	A"	2645	2368	86.65
8	A"	955	855	16.96
9	A"	409	366	53.78

Atom	x (Å)	y (Å)	z (Å)
P1	-0.115	-0.596	0.000
O2	-0.115	1.146	0.000
H3	0.891	1.382	0.000
H4	0.879	-0.804	1.009
H5	0.879	-0.804	-1.009

	P1	O2	H3	H4	H5
P1		1.7427	2.2192	1.4319	1.4319
O2	1.7427		1.0333	2.4104	2.4104
H3	2.2192	1.0333		2.4072	2.4072
H4	1.4319	2.4104	2.4072		2.0185
H5	1.4319	2.4104	2.4072	2.0185

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

using model chemistry: LSDA/STO-3G

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	-412.070415
Energy at 298.15K	-412.074211
HF Energy	-412.070415
Nuclear repulsion energy	59.452875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3672	3288	28.65
2	A'	2643	2366	54.70
3	A'	1368	1225	51.85
4	A'	1350	1209	24.22
5	A'	997	892	11.31
6	A'	832	745	18.70
7	A"	2674	2395	62.17
8	A"	1014	908	10.61
9	A"	183	164	52.66

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.601	0.000
O2	0.038	1.144	0.000
H3	1.051	1.329	0.000
H4	-0.963	-0.732	1.010
H5	-0.963	-0.732	-1.010

	P1	O2	H3	H4	H5
P1		1.7457	2.1803	1.4276	1.4276
O2	1.7457		1.0300	2.3538	2.3538
H3	2.1803	1.0300		3.0534	3.0534
H4	1.4276	2.3538	3.0534		2.0191
H5	1.4276	2.3538	3.0534	2.0191

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	103.164		O2	P1	H4	98.329
O2	P1	H5	98.329		H4	P1	H5	89.631

Number	Element	Mulliken
1	P	0.309
2	O	-0.321
3	H	0.161
4	H	-0.075
5	H	-0.075

	x	y	z	Total
	1.809	-0.253	0.000	1.827
CHELPG
AIM
ESP

	x	y	z
x	1.623	-0.123	0.000
y	-0.123	2.241	0.000
z	0.000	0.000	1.571

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

using model chemistry: LSDA/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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