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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	-189.816536
Energy at 298.15K	-189.819260
HF Energy	-189.816536
Nuclear repulsion energy	70.066919

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'	3703	3703	43.30	78.78	0.29	0.45
2	A'	3054	3054	56.04	121.87	0.28	0.44
3	A'	1820	1820	335.29	5.66	0.23	0.38
4	A'	1412	1412	2.98	9.73	0.62	0.77
5	A'	1303	1303	8.51	0.55	0.54	0.70
6	A'	1121	1121	244.39	2.08	0.20	0.34
7	A'	621	621	47.07	4.64	0.58	0.73
8	A"	1052	1052	2.74	1.35	0.75	0.86
9	A"	707	707	145.32	2.08	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-1.032	-0.446
O3	1.162	0.115
H4	-0.392	1.448
H5	-0.645	-1.339

	C1	O2	O3	H4	H5
C1		1.3488	1.2016	1.0979	1.8758
O2	1.3488		2.2640	1.9994	0.9728
O3	1.2016	2.2640		2.0471	2.3189
H4	1.0979	1.9994	2.0471		2.7984
H5	1.8758	0.9728	2.3189	2.7984

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

using model chemistry: TPSSh/6-311G**

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	-189.808360
Energy at 298.15K
HF Energy	-189.808360
Nuclear repulsion energy	69.858652

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'	3761	3761	39.79	104.35	0.29	0.45
2	A'	2949	2949	103.81	112.19	0.28	0.44
3	A'	1864	1864	275.38	8.94	0.21	0.35
4	A'	1423	1423	0.75	7.27	0.65	0.79
5	A'	1271	1271	310.13	4.58	0.70	0.83
6	A'	1103	1103	46.72	7.59	0.45	0.62
7	A'	653	653	10.27	0.77	0.71	0.83
8	A"	1034	1034	0.15	1.83	0.75	0.86
9	A"	535	535	89.25	2.30	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.386
O2	-0.897	-0.629
O3	1.180	0.198
H4	-0.470	1.387
H5	-1.792	-0.260

	C1	O2	O3	H4	H5
C1		1.3550	1.1948	1.1058	1.9047
O2	1.3550		2.2359	2.0612	0.9677
O3	1.1948	2.2359		2.0336	3.0068
H4	1.1058	2.0612	2.0336		2.1120
H5	1.9047	0.9677	3.0068	2.1120

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.674		O2	C1	O3	125.070
O2	C1	H4	109.182		O3	C1	H4	125.748

Number	Element	Mulliken
1	C	0.281
2	O	-0.303
3	O	-0.334
4	H	0.103
5	H	0.253

	x	y	z	Total
	-1.382	-0.363	0.000	1.429
CHELPG
AIM
ESP

	x	y	z
x	3.270	0.064	0.000
y	0.064	2.976	0.000
z	0.000	0.000	1.495