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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	-417.845832
Energy at 298.15K	-417.849950
HF Energy	-417.407991
Nuclear repulsion energy	61.794074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3854	3660	79.88
2	A'	2415	2293	90.73
3	A'	1165	1107	17.45
4	A'	1102	1047	31.64
5	A'	920	874	28.52
6	A'	813	772	169.07
7	A"	2418	2297	110.48
8	A"	933	886	19.04
9	A"	408	387	85.49

Atom	x (Å)	y (Å)	z (Å)
P1	-0.106	-0.566	0.000
O2	-0.106	1.088	0.000
H3	0.772	1.477	0.000
H4	0.837	-0.843	1.021
H5	0.837	-0.843	-1.021

	P1	O2	H3	H4	H5
P1		1.6545	2.2244	1.4172	1.4172
O2	1.6545		0.9605	2.3796	2.3796
H3	2.2244	0.9605		2.5361	2.5361
H4	1.4172	2.3796	2.5361		2.0415
H5	1.4172	2.3796	2.5361	2.0415

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

using model chemistry: MP2/aug-cc-pVQZ

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	-417.846227
Energy at 298.15K	-417.850202
HF Energy	-417.407787
Nuclear repulsion energy	61.741881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3877	3682	127.50
2	A'	2454	2330	71.64
3	A'	1173	1114	25.88
4	A'	1142	1085	91.37
5	A'	917	870	27.50
6	A'	810	769	124.09
7	A"	2454	2330	85.17
8	A"	947	900	4.07
9	A"	273	259	89.80

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.572	0.000
O2	0.038	1.091	0.000
H3	0.946	1.403	0.000
H4	-0.914	-0.778	1.021
H5	-0.914	-0.778	-1.021

	P1	O2	H3	H4	H5
P1		1.6626	2.1728	1.4116	1.4116
O2	1.6626		0.9596	2.3333	2.3333
H3	2.1728	0.9596		3.0428	3.0428
H4	1.4116	2.3333	3.0428		2.0425
H5	1.4116	2.3333	3.0428	2.0425

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.909		O2	P1	H4	101.271
O2	P1	H5	101.271		H4	P1	H5	92.151

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	108.946		O2	P1	H4	98.424
O2	P1	H5	98.424		H4	P1	H5	92.685

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

using model chemistry: MP2/aug-cc-pVQZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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