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	hartrees
Energy at 0K	-229.032792
Energy at 298.15K	-229.037664
Nuclear repulsion energy	122.553551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3064	16.71
2	A'	3066	2952	12.42
3	A'	3053	2939	82.14
4	A'	1834	1766	302.52
5	A'	1512	1456	11.75
6	A'	1479	1424	5.92
7	A'	1408	1355	1.34
8	A'	1248	1201	221.05
9	A'	1195	1150	89.99
10	A'	957	921	24.70
11	A'	787	758	8.43
12	A'	300	289	14.45
13	A"	3144	3027	24.17
14	A"	1500	1444	10.82
15	A"	1185	1141	0.71
16	A"	1036	997	0.08
17	A"	352	338	27.57
18	A"	121	117	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.358	0.412	0.000
O2	0.000	0.869	0.000
C3	-0.927	-0.092	0.000
O4	-0.718	-1.272	0.000
H5	1.969	1.311	0.000
H6	1.559	-0.189	0.888
H7	1.559	-0.189	-0.888
H8	-1.924	0.373	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4325	2.3396	2.6733	1.0876	1.0912	1.0912	3.2815
O2	1.4325		1.3355	2.2586	2.0183	2.0828	2.0828	1.9865
C3	2.3396	1.3355		1.1983	3.2185	2.6415	2.6415	1.1000
O4	2.6733	2.2586	1.1983		3.7280	2.6737	2.6737	2.0398
H5	1.0876	2.0183	3.2185	3.7280		1.7911	1.7911	4.0044
H6	1.0912	2.0828	2.6415	2.6737	1.7911		1.7770	3.6376
H7	1.0912	2.0828	2.6415	2.6737	1.7911	1.7770		3.6376
H8	3.2815	1.9865	1.1000	2.0398	4.0044	3.6376	3.6376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.351	O2	C1	H5	105.614
O2	C1	H6	110.508	O2	C1	H7	110.508
O2	C3	O4	126.014	O2	C3	H8	108.915
O4	C3	H8	125.071	H5	C1	H6	110.581
H5	C1	H7	110.581	H6	C1	H7	109.024

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

using model chemistry: B3PW91/6-311G*

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	-0.483
2	O	-0.275
3	C	0.187
4	O	-0.336
5	H	0.233
6	H	0.238
7	H	0.238
8	H	0.197

	x	y	z	Total
	0.975	1.582	0.000	1.858
CHELPG
AIM
ESP

<r²>	70.921
(<r²>)^1/2	8.421

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

using model chemistry: B3PW91/6-311G*

States and conformations

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