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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	-189.795381
Energy at 298.15K	-189.798087
HF Energy	-189.795381
Nuclear repulsion energy	69.772867

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'	3675	3555	48.43	77.35	0.17	0.30
2	A'	3068	2968	42.99	127.38	0.25	0.40
3	A'	1789	1731	356.79	12.34	0.12	0.22
4	A'	1388	1343	2.00	5.16	0.63	0.78
5	A'	1288	1246	7.86	2.33	0.19	0.32
6	A'	1112	1076	245.16	2.76	0.25	0.40
7	A'	609	590	41.72	3.42	0.34	0.51
8	A"	1042	1007	4.21	1.14	0.75	0.86
9	A"	685	662	130.13	0.48	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.425
O2	-1.037	-0.443
O3	1.167	0.110
H4	-0.382	1.459
H5	-0.655	-1.341

	C1	O2	O3	H4	H5
C1		1.3526	1.2086	1.1023	1.8841
O2	1.3526		2.2722	2.0121	0.9760
O3	1.2086	2.2722		2.0540	2.3293
H4	1.1023	2.0121	2.0540		2.8139
H5	1.8841	0.9760	2.3293	2.8139

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

using model chemistry: TPSSh/aug-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	-189.788936
Energy at 298.15K
HF Energy	-189.788936
Nuclear repulsion energy	69.581611

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	3610	42.79	116.54	0.21	0.34
2	A'	2977	2880	79.35	121.76	0.25	0.39
3	A'	1832	1772	290.47	16.43	0.19	0.33
4	A'	1396	1350	0.32	3.98	0.55	0.71
5	A'	1268	1227	294.17	2.34	0.67	0.80
6	A'	1095	1059	51.77	10.44	0.36	0.52
7	A'	641	620	8.60	0.34	0.52	0.69
8	A"	1017	984	0.26	1.41	0.75	0.86
9	A"	541	523	79.55	1.05	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	1.399
H5	-1.801	-0.259

	C1	O2	O3	H4	H5
C1		1.3591	1.2018	1.1091	1.9147
O2	1.3591		2.2411	2.0717	0.9714
O3	1.2018	2.2411		2.0431	3.0198
H4	1.1091	2.0717	2.0431		2.1303
H5	1.9147	0.9714	3.0198	2.1303

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.899		O2	C1	O3	124.941
O2	C1	H4	109.674		O3	C1	H4	125.385

Number	Element	Mulliken
1	C	0.807
2	O	-0.331
3	O	-0.427
4	H	-0.175
5	H	0.126

	x	y	z	Total
	-1.507	-0.254	0.000	1.528
CHELPG
AIM
ESP

	x	y	z
x	4.140	0.101	0.000
y	0.101	3.622	0.000
z	0.000	0.000	2.361