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	hartrees
Energy at 0K	-228.930698
Energy at 298.15K	-228.935314
Nuclear repulsion energy	118.374547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3111	12.15
2	A'	3030	3007	48.23
3	A'	3005	2982	22.43
4	A'	1639	1626	195.39
5	A'	1492	1480	7.84
6	A'	1433	1422	6.47
7	A'	1354	1344	5.76
8	A'	1155	1147	23.80
9	A'	1079	1071	224.16
10	A'	818	812	10.94
11	A'	715	710	8.53
12	A'	270	268	14.17
13	A"	3089	3065	22.55
14	A"	1482	1471	9.83
15	A"	1119	1111	0.48
16	A"	967	960	0.46
17	A"	335	332	31.11
18	A"	75	74	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.423	0.428	0.000
O2	0.000	0.898	0.000
C3	-0.969	-0.097	0.000
O4	-0.752	-1.320	0.000
H5	2.014	1.350	0.000
H6	1.619	-0.174	0.899
H7	1.619	-0.174	-0.899
H8	-1.960	0.385	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4986	2.4484	2.7901	1.0950	1.0994	1.0994	3.3829
O2	1.4986		1.3887	2.3419	2.0639	2.1400	2.1400	2.0259
C3	2.4484	1.3887		1.2417	3.3148	2.7404	2.7404	1.1019
O4	2.7901	2.3419	1.2417		3.8440	2.7825	2.7825	2.0886
H5	1.0950	2.0639	3.3148	3.8440		1.8128	1.8128	4.0891
H6	1.0994	2.1400	2.7404	2.7825	1.8128		1.7973	3.7320
H7	1.0994	2.1400	2.7404	2.7825	1.8128	1.7973		3.7320
H8	3.3829	2.0259	1.1019	2.0886	4.0891	3.7320	3.7320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.934	O2	C1	H5	104.376
O2	C1	H6	109.960	O2	C1	H7	109.960
O2	C3	O4	125.739	O2	C3	H8	108.315
O4	C3	H8	125.945	H5	C1	H6	111.396
H5	C1	H7	111.396	H6	C1	H7	109.645

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

using model chemistry: BLYP/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
1	C	-0.172
2	O	-0.409
3	C	0.322
4	O	-0.364
5	H	0.158
6	H	0.163
7	H	0.163
8	H	0.139

	x	y	z	Total
	1.208	1.422	0.000	1.866
CHELPG
AIM
ESP

<r²>	75.358
(<r²>)^1/2	8.681

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

using model chemistry: BLYP/6-31G

States and conformations

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