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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A₁^'
1	2	no	CS cis	¹A₁^'

	hartrees
Energy at 0K	-417.399905
Energy at 298.15K	-417.404127
HF Energy	-417.399905
Nuclear repulsion energy	62.795110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4164	3791	103.36
2	A'	2475	2253	117.05
3	A'	1243	1132	20.46
4	A'	1187	1080	57.84
5	A'	989	900	44.70
6	A'	902	821	194.62
7	A"	2466	2244	181.88
8	A"	1004	914	29.91
9	A"	442	402	107.56

Atom	x (Å)	y (Å)	z (Å)
P1	-0.104	-0.556	0.000
O2	-0.104	1.065	0.000
H3	0.738	1.485	0.000
H4	0.823	-0.837	1.027
H5	0.823	-0.837	-1.027

	P1	O2	H3	H4	H5
P1		1.6208	2.2076	1.4118	1.4118
O2	1.6208		0.9404	2.3524	2.3524
H3	2.2076	0.9404		2.5414	2.5414
H4	1.4118	2.3524	2.5414		2.0550
H5	1.4118	2.3524	2.5414	2.0550

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

using model chemistry: HF/cc-pV(T+d)Z

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	-417.399357
Energy at 298.15K	-417.403419
HF Energy	-417.399357
Nuclear repulsion energy	62.734299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4186	3811	153.97
2	A'	2515	2289	97.44
3	A'	1249	1137	26.32
4	A'	1212	1103	135.88
5	A'	991	902	42.28
6	A'	893	813	141.71
7	A"	2504	2280	146.41
8	A"	1005	915	8.26
9	A"	289	263	104.96

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.559	0.000
O2	0.038	1.069	0.000
H3	0.909	1.421	0.000
H4	-0.893	-0.791	1.028
H5	-0.893	-0.791	-1.028

	P1	O2	H3	H4	H5
P1		1.6277	2.1635	1.4060	1.4060
O2	1.6277		0.9395	2.3196	2.3196
H3	2.1635	0.9395		3.0325	3.0325
H4	1.4060	2.3196	3.0325		2.0563
H5	1.4060	2.3196	3.0325	2.0563

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	116.543		O2	P1	H4	101.516
O2	P1	H5	101.516		H4	P1	H5	93.400

Number	Element	Mulliken
1	P	0.295
2	O	-0.455
3	H	0.227
4	H	-0.033
5	H	-0.033

	x	y	z	Total
	2.121	0.199	0.000	2.131
CHELPG
AIM
ESP

	x	y	z
x	3.938	-0.209	0.000
y	-0.209	3.949	0.000
z	0.000	0.000	4.088

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

using model chemistry: HF/cc-pV(T+d)Z

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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