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	hartrees
Energy at 0K	-228.974081
Energy at 298.15K	-228.978948
Nuclear repulsion energy	122.322537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3063	13.87
2	A'	3085	2952	3.15
3	A'	3079	2946	84.27
4	A'	1850	1770	272.44
5	A'	1520	1455	10.25
6	A'	1486	1422	4.54
7	A'	1415	1354	1.65
8	A'	1260	1206	252.41
9	A'	1200	1149	47.01
10	A'	967	926	21.76
11	A'	784	750	8.89
12	A'	300	287	14.91
13	A"	3167	3030	19.04
14	A"	1511	1446	8.16
15	A"	1185	1134	0.82
16	A"	1039	994	0.31
17	A"	354	338	26.47
18	A"	122	117	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.356	0.410	0.000
O2	0.000	0.874	0.000
C3	-0.928	-0.090	0.000
O4	-0.716	-1.276	0.000
H5	1.974	1.308	0.000
H6	1.554	-0.193	0.890
H7	1.554	-0.193	-0.890
H8	-1.926	0.375	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4334	2.3383	2.6712	1.0900	1.0933	1.0933	3.2825
O2	1.4334		1.3380	2.2659	2.0213	2.0850	2.0850	1.9897
C3	2.3383	1.3380		1.2049	3.2212	2.6392	2.6392	1.1009
O4	2.6712	2.2659	1.2049		3.7299	2.6681	2.6681	2.0467
H5	1.0900	2.0213	3.2212	3.7299		1.7948	1.7948	4.0103
H6	1.0933	2.0850	2.6392	2.6681	1.7948		1.7801	3.6371
H7	1.0933	2.0850	2.6392	2.6681	1.7948	1.7801		3.6371
H8	3.2825	1.9897	1.1009	2.0467	4.0103	3.6371	3.6371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.025	O2	C1	H5	105.644
O2	C1	H6	110.493	O2	C1	H7	110.493
O2	C3	O4	125.944	O2	C3	H8	108.957
O4	C3	H8	125.099	H5	C1	H6	110.591
H5	C1	H7	110.591	H6	C1	H7	109.005

All results from a given calculation for CH₃OCHO (methyl formate)

using model chemistry: B3PW91/6-31G*

States and conformations

	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
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Number	Element	Mulliken	ESP
1	C	-0.292	-0.052
2	O	-0.404	-0.343
3	C	0.373	0.600
4	O	-0.423	-0.481
5	H	0.192	0.094
6	H	0.196	0.094
7	H	0.196	0.094
8	H	0.162	-0.007

	x	y	z	Total
	0.978	1.565	0.000	1.845
CHELPG
AIM
ESP	1.017	1.556	0.000	1.859

<r²>	70.861
(<r²>)^1/2	8.418

All results from a given calculation for CH3OCHO (methyl formate)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CH₃OCHO (methyl formate)