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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	-187.103838
Energy at 298.15K	-187.106303
HF Energy	-187.103838
Nuclear repulsion energy	66.278402

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'	3465	3205	27.59	50.81	0.30	0.47
2	A'	3111	2879	16.77	53.67	0.36	0.53
3	A'	1785	1652	75.07	2.83	0.11	0.20
4	A'	1422	1316	0.50	16.20	0.74	0.85
5	A'	1335	1235	4.78	3.29	0.12	0.21
6	A'	1043	965	74.85	2.63	0.15	0.26
7	A'	520	481	23.24	3.87	0.59	0.74
8	A"	926	857	16.02	0.13	0.75	0.86
9	A"	663	614	55.19	4.91	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.456
O2	-1.093	-0.486
O3	1.222	0.132
H4	-0.452	1.493
H5	-0.576	-1.398

	C1	O2	O3	H4	H5
C1		1.4431	1.2643	1.1315	1.9410
O2	1.4431		2.3964	2.0803	1.0484
O3	1.2643	2.3964		2.1578	2.3605
H4	1.1315	2.0803	2.1578		2.8935
H5	1.9410	1.0484	2.3605	2.8935

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

using model chemistry: BLYP/STO-3G

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	-187.096572
Energy at 298.15K
HF Energy	-187.096572
Nuclear repulsion energy	65.970110

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'	3488	3227	29.83	64.84	0.30	0.46
2	A'	2994	2770	38.55	39.03	0.39	0.56
3	A'	1816	1680	63.69	1.94	0.21	0.34
4	A'	1390	1286	1.84	8.28	0.68	0.81
5	A'	1337	1237	83.81	13.66	0.59	0.75
6	A'	1056	977	41.59	8.13	0.23	0.37
7	A'	557	515	4.75	0.77	0.68	0.81
8	A"	870	805	0.82	0.73	0.75	0.86
9	A"	518	479	40.02	5.77	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-0.945	-0.683
O3	1.243	0.215
H4	-0.519	1.433
H5	-1.869	-0.195

	C1	O2	O3	H4	H5
C1		1.4514	1.2598	1.1396	1.9667
O2	1.4514		2.3650	2.1586	1.0452
O3	1.2598	2.3650		2.1426	3.1386
H4	1.1396	2.1586	2.1426		2.1142
H5	1.9667	1.0452	3.1386	2.1142

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	101.167		O2	C1	O3	124.405
O2	C1	H4	107.184		O3	C1	H4	128.411

Number	Element	Mulliken
1	C	0.110
2	O	-0.180
3	O	-0.189
4	H	0.071
5	H	0.188

	x	y	z	Total
	-0.723	-0.521	0.000	0.891
CHELPG
AIM
ESP

	x	y	z
x	2.052	0.126	0.000
y	0.126	1.980	0.000
z	0.000	0.000	0.417