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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	-417.618674
Energy at 298.15K	-417.622811
HF Energy	-417.312609
Nuclear repulsion energy	61.159996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3798	3595	42.38
2	A'	2388	2261	129.49
3	A'	1184	1121	7.89
4	A'	1162	1100	78.38
5	A'	943	892	72.67
6	A'	824	780	137.21
7	A"	2394	2266	185.29
8	A"	914	865	25.74
9	A"	431	408	128.09

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.572	0.000
O2	-0.107	1.100	0.000
H3	0.782	1.488	0.000
H4	0.840	-0.852	1.035
H5	0.840	-0.852	-1.035

	P1	O2	H3	H4	H5
P1		1.6725	2.2440	1.4304	1.4304
O2	1.6725		0.9702	2.4036	2.4036
H3	2.2440	0.9702		2.5590	2.5590
H4	1.4304	2.4036	2.5590		2.0699
H5	1.4304	2.4036	2.5590	2.0699

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

using model chemistry: CCD/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	-417.619503
Energy at 298.15K	-417.623466
HF Energy	-417.312716
Nuclear repulsion energy	61.084830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3827	3623	80.41
2	A'	2436	2306	104.91
3	A'	1209	1144	154.88
4	A'	1172	1109	32.73
5	A'	941	891	20.69
6	A'	814	771	107.47
7	A"	2439	2309	141.36
8	A"	936	886	2.71
9	A"	266	252	110.11

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.578	0.000
O2	0.038	1.105	0.000
H3	0.957	1.412	0.000
H4	-0.915	-0.793	1.035
H5	-0.915	-0.793	-1.035

	P1	O2	H3	H4	H5
P1		1.6820	2.1913	1.4231	1.4231
O2	1.6820		0.9688	2.3620	2.3620
H3	2.1913	0.9688		3.0716	3.0716
H4	1.4231	2.3620	3.0716		2.0702
H5	1.4231	2.3620	3.0716	2.0702

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.562		O2	P1	H4	101.262
O2	P1	H5	101.262		H4	P1	H5	92.701

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	108.502		O2	P1	H4	98.705
O2	P1	H5	98.705		H4	P1	H5	93.327

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

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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