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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	-189.796190
Energy at 298.15K	-189.798896
HF Energy	-189.796190
Nuclear repulsion energy	69.786019

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'	3676	3676	49.66	77.92	0.17	0.29
2	A'	3064	3064	43.85	127.91	0.26	0.41
3	A'	1790	1790	358.42	14.14	0.09	0.16
4	A'	1389	1389	1.91	5.03	0.66	0.79
5	A'	1288	1288	8.40	2.60	0.21	0.35
6	A'	1112	1112	244.20	2.69	0.27	0.42
7	A'	609	609	40.84	3.36	0.32	0.48
8	A"	1040	1040	3.96	1.21	0.75	0.86
9	A"	682	682	127.99	0.45	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.424
O2	-1.037	-0.443
O3	1.167	0.110
H4	-0.381	1.458
H5	-0.656	-1.341

	C1	O2	O3	H4	H5
C1		1.3521	1.2084	1.1019	1.8836
O2	1.3521		2.2724	2.0112	0.9757
O3	1.2084	2.2724		2.0530	2.3301
H4	1.1019	2.0112	2.0530		2.8129
H5	1.8836	0.9757	2.3301	2.8129

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

using model chemistry: TPSSh/daug-cc-pVDZ

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	-189.789715
Energy at 298.15K
HF Energy	-189.789715
Nuclear repulsion energy	69.595223

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'	3732	3732	43.35	117.89	0.20	0.34
2	A'	2974	2974	80.09	122.90	0.25	0.40
3	A'	1832	1832	292.18	17.86	0.15	0.27
4	A'	1397	1397	0.25	3.87	0.56	0.71
5	A'	1268	1268	294.82	1.98	0.58	0.73
6	A'	1094	1094	52.04	10.46	0.35	0.52
7	A'	641	641	8.59	0.32	0.52	0.68
8	A"	1016	1016	0.26	1.45	0.75	0.86
9	A"	543	543	79.55	0.81	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.391
O2	-0.902	-0.626
O3	1.185	0.191
H4	-0.463	1.398
H5	-1.801	-0.258

	C1	O2	O3	H4	H5
C1		1.3589	1.2016	1.1087	1.9140
O2	1.3589		2.2407	2.0710	0.9711
O3	1.2016	2.2407		2.0427	3.0190
H4	1.1087	2.0710	2.0427		2.1291
H5	1.9140	0.9711	3.0190	2.1291

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.909		O2	C1	O3	125.019
O2	C1	H4	109.654		O3	C1	H4	125.327

Number	Element	Mulliken
1	C	1.136
2	O	-0.529
3	O	-0.610
4	H	-0.331
5	H	0.334

	x	y	z	Total
	-1.508	-0.261	0.000	1.530
CHELPG
AIM
ESP

	x	y	z
x	4.191	0.119	0.000
y	0.119	3.705	0.000
z	0.000	0.000	2.470