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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	-418.181681
Energy at 298.15K	-418.177363
HF Energy	-417.314061
Nuclear repulsion energy	62.220550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4106	3868	83.30
2	A'	2560	2412	163.83
3	A'	1281	1207	28.91
4	A'	1227	1156	84.88
5	A'	1000	942	89.38
6	A'	889	837	169.65
7	A"	2547	2400	252.98
8	A"	999	941	33.18
9	A"	455	429	139.56

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.571	0.000
O2	-0.107	1.100	0.000
H3	0.786	1.486	0.000
H4	0.832	-0.860	1.030
H5	0.832	-0.860	-1.030

	P1	O2	H3	H4	H5
P1		1.6704	2.2417	1.4235	1.4235
O2	1.6704		0.9721	2.4050	2.4050
H3	2.2417	0.9721		2.5629	2.5629
H4	1.4235	2.4050	2.5629		2.0606
H5	1.4235	2.4050	2.5629	2.0606

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

using model chemistry: G3

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	-418.182062
Energy at 298.15K	-418.186237
HF Energy	-417.314237
Nuclear repulsion energy	62.162855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4129	3890	128.76
2	A'	2610	2459	136.70
3	A'	1280	1206	42.36
4	A'	1251	1179	200.86
5	A'	1003	945	33.55
6	A'	879	828	132.98
7	A"	2598	2448	194.73
8	A"	1007	948	8.01
9	A"	296	279	122.95

Atom	x (Å)	y (Å)	z (Å)
P1	0.037	-0.576	0.000
O2	0.037	1.105	0.000
H3	0.960	1.404	0.000
H4	-0.908	-0.799	1.030
H5	-0.908	-0.799	-1.030

	P1	O2	H3	H4	H5
P1		1.6808	2.1851	1.4159	1.4159
O2	1.6808		0.9705	2.3620	2.3620
H3	2.1851	0.9705		3.0671	3.0671
H4	1.4159	2.3620	3.0671		2.0605
H5	1.4159	2.3620	3.0671	2.0605

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	115.346		O2	P1	H4	101.235
O2	P1	H5	101.235		H4	P1	H5	93.619

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	110.894		O2	P1	H4	99.393
O2	P1	H5	99.393		H4	P1	H5	94.259

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

using model chemistry: G3

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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