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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	-189.846372
Energy at 298.15K	-189.849081
HF Energy	-189.846372
Nuclear repulsion energy	70.125114

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'	3701	3701	50.07	75.44	0.23	0.37
2	A'	3051	3051	46.39	119.61	0.25	0.40
3	A'	1805	1805	345.57	8.55	0.17	0.29
4	A'	1404	1404	2.13	6.79	0.59	0.74
5	A'	1297	1297	10.67	1.15	0.29	0.45
6	A'	1113	1113	245.95	2.27	0.22	0.36
7	A'	618	618	42.58	3.91	0.46	0.63
8	A"	1048	1048	3.11	0.92	0.75	0.86
9	A"	688	688	134.71	0.98	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.031	-0.445
O3	1.161	0.115
H4	-0.385	1.449
H5	-0.654	-1.341

	C1	O2	O3	H4	H5
C1		1.3470	1.2005	1.0967	1.8801
O2	1.3470		2.2619	2.0009	0.9719
O3	1.2005	2.2619		2.0417	2.3263
H4	1.0967	2.0009	2.0417		2.8026
H5	1.8801	0.9719	2.3263	2.8026

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

using model chemistry: TPSSh/Def2TZVPP

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	-189.839776
Energy at 298.15K
HF Energy	-189.839776
Nuclear repulsion energy	69.931929

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'	3760	3760	45.83	107.40	0.24	0.39
2	A'	2959	2959	84.37	111.31	0.25	0.40
3	A'	1850	1850	282.69	12.02	0.21	0.34
4	A'	1414	1414	0.33	5.65	0.58	0.73
5	A'	1267	1267	300.16	2.98	0.75	0.86
6	A'	1104	1104	51.29	7.97	0.37	0.54
7	A'	651	651	9.16	0.65	0.64	0.78
8	A"	1027	1027	0.02	1.14	0.75	0.86
9	A"	540	540	82.45	1.41	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.387
O2	-0.896	-0.627
O3	1.179	0.197
H4	-0.467	1.387
H5	-1.793	-0.266

	C1	O2	O3	H4	H5
C1		1.3533	1.1938	1.1036	1.9087
O2	1.3533		2.2325	2.0593	0.9671
O3	1.1938	2.2325		2.0306	3.0079
H4	1.1036	2.0593	2.0306		2.1197
H5	1.9087	0.9671	3.0079	2.1197

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.238		O2	C1	O3	125.121
O2	C1	H4	109.509		O3	C1	H4	125.371

Number	Element	Mulliken
1	C	0.255
2	O	-0.251
3	O	-0.287
4	H	0.057
5	H	0.226

	x	y	z	Total
	-1.486	-0.336	0.000	1.524
CHELPG
AIM
ESP

	x	y	z
x	3.731	0.087	0.000
y	0.087	3.289	0.000
z	0.000	0.000	1.987