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	hartrees
Energy at 0K	-229.125454
Energy at 298.15K	-229.130309
Nuclear repulsion energy	122.161371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3063	18.58
2	A'	3060	2957	16.22
3	A'	3041	2939	80.31
4	A'	1814	1753	295.25
5	A'	1516	1465	10.71
6	A'	1482	1432	4.70
7	A'	1407	1360	1.47
8	A'	1236	1194	165.23
9	A'	1186	1146	154.60
10	A'	935	903	24.28
11	A'	783	756	7.98
12	A'	300	289	14.13
13	A"	3132	3026	26.47
14	A"	1504	1453	9.91
15	A"	1184	1144	0.98
16	A"	1034	999	0.12
17	A"	348	336	27.39
18	A"	119	115	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.367	0.415	0.000
O2	0.000	0.869	0.000
C3	-0.931	-0.094	0.000
O4	-0.725	-1.276	0.000
H5	1.973	1.318	0.000
H6	1.569	-0.184	0.888
H7	1.569	-0.184	-0.888
H8	-1.927	0.373	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4402	2.3541	2.6898	1.0870	1.0906	1.0906	3.2937
O2	1.4402		1.3402	2.2644	2.0233	2.0884	2.0884	1.9895
C3	2.3541	1.3402		1.1996	3.2295	2.6554	2.6554	1.0996
O4	2.6898	2.2644	1.1996		3.7423	2.6915	2.6915	2.0408
H5	1.0870	2.0233	3.2295	3.7423		1.7908	1.7908	4.0123
H6	1.0906	2.0884	2.6554	2.6915	1.7908		1.7766	3.6499
H7	1.0906	2.0884	2.6554	2.6915	1.7908	1.7766		3.6499
H8	3.2937	1.9895	1.0996	2.0408	4.0123	3.6499	3.6499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.654	O2	C1	H5	105.519
O2	C1	H6	110.455	O2	C1	H7	110.455
O2	C3	O4	126.048	O2	C3	H8	108.857
O4	C3	H8	125.095	H5	C1	H6	110.647
H5	C1	H7	110.647	H6	C1	H7	109.087

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

using model chemistry: B3LYP/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	ESP
1	C	-0.444	-0.027
2	O	-0.275	-0.369
3	C	0.185	0.648
4	O	-0.327	-0.502
5	H	0.222	0.088
6	H	0.225	0.090
7	H	0.225	0.090
8	H	0.189	-0.018

	x	y	z	Total
	0.983	1.567	0.000	1.850
CHELPG
AIM
ESP	1.030	1.555	0.000	1.865

	x	y	z
x	4.887	0.301	0.000
y	0.301	4.473	0.000
z	0.000	0.000	2.993

<r²>	71.512
(<r²>)^1/2	8.456

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

using model chemistry: B3LYP/6-311G*

States and conformations

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