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	hartrees
Energy at 0K	-229.015081
Energy at 298.15K	-229.019962
Nuclear repulsion energy	122.474572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3061	9.84
2	A'	3108	2959	39.62
3	A'	3093	2943	32.02
4	A'	1837	1749	347.07
5	A'	1505	1433	12.59
6	A'	1478	1407	6.42
7	A'	1406	1338	1.11
8	A'	1269	1208	280.61
9	A'	1199	1141	38.89
10	A'	969	922	26.86
11	A'	783	746	8.46
12	A'	298	284	15.53
13	A"	3180	3027	14.80
14	A"	1495	1423	11.22
15	A"	1183	1126	1.02
16	A"	1047	997	0.00
17	A"	353	336	30.45
18	A"	124	118	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	0.413	0.000
O2	0.000	0.868	0.000
C3	-0.929	-0.089	0.000
O4	-0.716	-1.275	0.000
H5	1.968	1.313	0.000
H6	1.556	-0.188	0.889
H7	1.556	-0.188	-0.889
H8	-1.926	0.370	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4318	2.3409	2.6732	1.0877	1.0911	1.0911	3.2839
O2	1.4318		1.3339	2.2592	2.0179	2.0803	2.0803	1.9896
C3	2.3409	1.3339		1.2046	3.2186	2.6415	2.6415	1.0977
O4	2.6732	2.2592	1.2046		3.7281	2.6712	2.6712	2.0419
H5	1.0877	2.0179	3.2186	3.7281		1.7919	1.7919	4.0070
H6	1.0911	2.0803	2.6415	2.6712	1.7919		1.7781	3.6373
H7	1.0911	2.0803	2.6415	2.6712	1.7919	1.7781		3.6373
H8	3.2839	1.9896	1.0977	2.0419	4.0070	3.6373	3.6373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.600	O2	C1	H5	105.624
O2	C1	H6	110.359	O2	C1	H7	110.359
O2	C3	O4	125.662	O2	C3	H8	109.432
O4	C3	H8	124.906	H5	C1	H6	110.663
H5	C1	H7	110.663	H6	C1	H7	109.140

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.288
2	O	-0.251
3	C	0.288
4	O	-0.441
5	H	0.177
6	H	0.185
7	H	0.185
8	H	0.145

	x	y	z	Total
	1.009	1.705	0.000	1.981
CHELPG
AIM
ESP

<r²>	71.183
(<r²>)^1/2	8.437

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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