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	hartrees
Energy at 0K	-229.020266
Energy at 298.15K	-229.024997
Nuclear repulsion energy	120.928254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	3071	14.27
2	A'	2980	2964	18.81
3	A'	2939	2923	67.89
4	A'	1746	1736	221.25
5	A'	1455	1447	8.49
6	A'	1423	1415	2.59
7	A'	1360	1353	1.04
8	A'	1173	1167	67.45
9	A'	1123	1117	188.39
10	A'	885	880	16.36
11	A'	745	741	6.49
12	A'	287	285	11.86
13	A"	3051	3034	19.54
14	A"	1442	1434	6.00
15	A"	1138	1132	1.10
16	A"	992	987	0.03
17	A"	342	340	19.58
18	A"	94	93	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.377	0.413	0.000
O2	0.000	0.886	0.000
C3	-0.940	-0.095	0.000
O4	-0.729	-1.289	0.000
H5	1.996	1.318	0.000
H6	1.575	-0.195	0.895
H7	1.575	-0.195	-0.895
H8	-1.937	0.388	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4562	2.3720	2.7082	1.0962	1.0995	1.0995	3.3148
O2	1.4562		1.3583	2.2937	2.0420	2.1090	2.1090	2.0004
C3	2.3720	1.3583		1.2122	3.2578	2.6706	2.6706	1.1085
O4	2.7082	2.2937	1.2122		3.7712	2.7029	2.7029	2.0666
H5	1.0962	2.0420	3.2578	3.7712		1.8074	1.8074	4.0416
H6	1.0995	2.1090	2.6706	2.7029	1.8074		1.7894	3.6708
H7	1.0995	2.1090	2.6706	2.7029	1.8074	1.7894		3.6708
H8	3.3148	2.0004	1.1085	2.0666	4.0416	3.6708	3.6708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.827	O2	C1	H5	105.397
O2	C1	H6	110.444	O2	C1	H7	110.444
O2	C3	O4	126.237	O2	C3	H8	107.949
O4	C3	H8	125.814	H5	C1	H6	110.805
H5	C1	H7	110.805	H6	C1	H7	108.922

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.221
2	O	-0.140
3	C	0.150
4	O	-0.268
5	H	0.123
6	H	0.133
7	H	0.133
8	H	0.092

	x	y	z	Total
	0.977	1.480	0.000	1.773
CHELPG
AIM
ESP

	x	y	z
x	5.406	0.395	0.000
y	0.395	4.605	0.000
z	0.000	0.000	3.177

<r²>	72.345
(<r²>)^1/2	8.506

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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