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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	CS	¹A^'

	hartrees
Energy at 0K	-189.774586
Energy at 298.15K	-189.777304
HF Energy	-189.774586
Nuclear repulsion energy	70.063854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3697	3567	40.27	70.53	0.27	0.43
2	A'	3051	2944	52.24	102.34	0.29	0.44
3	A'	1830	1766	296.82	6.42	0.16	0.28
4	A'	1413	1364	2.74	8.57	0.64	0.78
5	A'	1312	1266	10.24	1.31	0.24	0.38
6	A'	1122	1083	218.09	2.17	0.18	0.30
7	A'	615	594	45.05	3.82	0.50	0.67
8	A"	1056	1019	1.68	1.86	0.75	0.86
9	A"	703	678	126.45	1.53	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.033	-0.444
O3	1.162	0.113
H4	-0.391	1.449
H5	-0.641	-1.334

	C1	O2	O3	H4	H5
C1		1.3476	1.2025	1.0993	1.8690
O2	1.3476		2.2653	1.9982	0.9732
O3	1.2025	2.2653		2.0488	2.3125
H4	1.0993	1.9982	2.0488		2.7941
H5	1.8690	0.9732	2.3125	2.7941

All results from a given calculation for HCOOH (Formic acid)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-189.767533
Energy at 298.15K
HF Energy	-189.767533
Nuclear repulsion energy	69.867702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3755	3624	37.84	95.96	0.28	0.44
2	A'	2956	2852	89.39	90.15	0.29	0.45
3	A'	1875	1809	246.27	8.28	0.17	0.29
4	A'	1429	1379	0.55	7.38	0.61	0.76
5	A'	1278	1233	288.78	2.94	0.75	0.86
6	A'	1120	1081	35.85	8.57	0.34	0.50
7	A'	650	627	7.94	0.55	0.65	0.79
8	A"	1038	1002	0.21	2.20	0.75	0.86
9	A"	543	524	79.19	2.09	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.386
O2	-0.898	-0.626
O3	1.181	0.195
H4	-0.470	1.388
H5	-1.792	-0.256

	C1	O2	O3	H4	H5
C1		1.3530	1.1961	1.1067	1.9040
O2	1.3530		2.2346	2.0588	0.9681
O3	1.1961	2.2346		2.0372	3.0070
H4	1.1067	2.0588	2.0372		2.1095
H5	1.9040	0.9681	3.0070	2.1095

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.157		O2	C1	O3	125.222
O2	C1	H4	109.074		O3	C1	H4	125.704

Number	Element	Mulliken
1	C	0.210
2	O	-0.356
3	O	-0.311
4	H	0.137
5	H	0.320

	x	y	z	Total
	-1.395	-0.390	0.000	1.449
CHELPG
AIM
ESP

	x	y	z
x	3.249	0.092	0.000
y	0.092	3.079	0.000
z	0.000	0.000	1.690