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	hartrees
Energy at 0K	-229.068549
Energy at 298.15K	-229.073288
Nuclear repulsion energy	120.735116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3083	19.40
2	A'	2982	2975	21.45
3	A'	2940	2933	83.36
4	A'	1733	1729	255.58
5	A'	1475	1472	9.06
6	A'	1433	1429	4.23
7	A'	1358	1355	1.20
8	A'	1179	1176	48.82
9	A'	1111	1109	227.19
10	A'	872	870	20.11
11	A'	748	747	6.87
12	A'	287	287	12.60
13	A"	3050	3043	28.11
14	A"	1462	1458	9.24
15	A"	1140	1138	0.74
16	A"	979	976	0.02
17	A"	343	342	24.03
18	A"	101	101	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.385	0.418	0.000
O2	0.000	0.884	0.000
C3	-0.942	-0.098	0.000
O4	-0.735	-1.291	0.000
H5	1.992	1.327	0.000
H6	1.585	-0.185	0.895
H7	1.585	-0.185	-0.895
H8	-1.940	0.383	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4613	2.3834	2.7231	1.0936	1.0972	1.0972	3.3251
O2	1.4613		1.3603	2.2957	2.0407	2.1105	2.1105	2.0035
C3	2.3834	1.3603		1.2114	3.2617	2.6819	2.6819	1.1075
O4	2.7231	2.2957	1.2114		3.7807	2.7212	2.7212	2.0625
H5	1.0936	2.0407	3.2617	3.7807		1.8039	1.8039	4.0437
H6	1.0972	2.1105	2.6819	2.7212	1.8039		1.7894	3.6805
H7	1.0972	2.1105	2.6819	2.7212	1.8039	1.7894		3.6805
H8	3.3251	2.0035	1.1075	2.0625	4.0437	3.6805	3.6805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.235	O2	C1	H5	105.114
O2	C1	H6	110.348	O2	C1	H7	110.348
O2	C3	O4	126.334	O2	C3	H8	108.121
O4	C3	H8	125.544	H5	C1	H6	110.860
H5	C1	H7	110.860	H6	C1	H7	109.261

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

using model chemistry: BLYP/6-311G*

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
1	C	-0.428
2	O	-0.248
3	C	0.151
4	O	-0.294
5	H	0.213
6	H	0.216
7	H	0.216
8	H	0.175

	x	y	z	Total
	1.029	1.486	0.000	1.808
CHELPG
AIM
ESP

<r²>	72.958
(<r²>)^1/2	8.542

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

using model chemistry: BLYP/6-311G*

States and conformations

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