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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	-417.832128
Energy at 298.15K	-417.836244
HF Energy	-417.397035
Nuclear repulsion energy	61.586677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3880	3735	66.34
2	A'	2369	2280	95.08
3	A'	1159	1115	15.02
4	A'	1118	1076	34.44
5	A'	923	888	34.18
6	A'	815	785	158.60
7	A"	2370	2281	120.31
8	A"	928	893	19.26
9	A"	402	387	85.73

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.569	0.000
O2	-0.107	1.092	0.000
H3	0.770	1.480	0.000
H4	0.843	-0.838	1.027
H5	0.843	-0.838	-1.027

	P1	O2	H3	H4	H5
P1		1.6608	2.2286	1.4241	1.4241
O2	1.6608		0.9591	2.3831	2.3831
H3	2.2286	0.9591		2.5358	2.5358
H4	1.4241	2.3831	2.5358		2.0535
H5	1.4241	2.3831	2.5358	2.0535

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

using model chemistry: QCISD/aug-cc-pVTZ

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	-417.832395
Energy at 298.15K	-417.836362
HF Energy	-417.396930
Nuclear repulsion energy	61.527588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3901	3754	104.16
2	A'	2407	2316	76.23
3	A'	1165	1121	33.31
4	A'	1155	1111	88.92
5	A'	918	884	26.20
6	A'	809	779	116.83
7	A"	2405	2315	94.97
8	A"	939	904	4.25
9	A"	266	256	89.10

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.574	0.000
O2	0.039	1.094	0.000
H3	0.943	1.411	0.000
H4	-0.918	-0.777	1.028
H5	-0.918	-0.777	-1.028

	P1	O2	H3	H4	H5
P1		1.6686	2.1815	1.4184	1.4184
O2	1.6686		0.9583	2.3397	2.3397
H3	2.1815	0.9583		3.0509	3.0509
H4	1.4184	2.3397	3.0509		2.0551
H5	1.4184	2.3397	3.0509	2.0551

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.859		O2	P1	H4	100.879
O2	P1	H5	100.879		H4	P1	H5	92.270

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	109.285		O2	P1	H4	98.236
O2	P1	H5	98.236		H4	P1	H5	92.845

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

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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