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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	-417.731713
Energy at 298.15K	-417.735799
HF Energy	-417.355571
Nuclear repulsion energy	60.367704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3856	3856	55.53
2	A'	2369	2369	98.44
3	A'	1154	1154	10.52
4	A'	1123	1123	33.75
5	A'	913	913	38.80
6	A'	779	779	133.48
7	A"	2375	2375	122.52
8	A"	910	910	15.99
9	A"	390	390	84.27

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.585	0.000
O2	-0.108	1.121	0.000
H3	0.783	1.489	0.000
H4	0.852	-0.840	1.037
H5	0.852	-0.840	-1.037

	P1	O2	H3	H4	H5
P1		1.7054	2.2574	1.4362	1.4362
O2	1.7054		0.9643	2.4172	2.4172
H3	2.2574	0.9643		2.5510	2.5510
H4	1.4362	2.4172	2.5510		2.0737
H5	1.4362	2.4172	2.5510	2.0737

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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	-417.732118
Energy at 298.15K	-417.736049
HF Energy	-417.355641
Nuclear repulsion energy	60.321962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3871	3871	87.44
2	A'	2405	2405	78.97
3	A'	1162	1162	85.29
4	A'	1156	1156	29.75
5	A'	903	903	19.41
6	A'	774	774	104.63
7	A"	2410	2410	97.39
8	A"	920	920	3.18
9	A"	254	254	85.82

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.590	0.000
O2	0.039	1.123	0.000
H3	0.955	1.423	0.000
H4	-0.928	-0.776	1.037
H5	-0.928	-0.776	-1.037

	P1	O2	H3	H4	H5
P1		1.7129	2.2116	1.4307	1.4307
O2	1.7129		0.9638	2.3704	2.3704
H3	2.2116	0.9638		3.0757	3.0757
H4	1.4307	2.3704	3.0757		2.0749
H5	1.4307	2.3704	3.0757	2.0749

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	112.482		O2	P1	H4	100.250
O2	P1	H5	100.250		H4	P1	H5	92.426

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	108.151		O2	P1	H4	97.480
O2	P1	H5	97.480		H4	P1	H5	92.959

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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