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	hartrees
Energy at 0K	-229.063010
Energy at 298.15K	-229.067873
Nuclear repulsion energy	121.956948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3055	15.42
2	A'	3079	2950	9.04
3	A'	3069	2940	77.89
4	A'	1832	1755	266.83
5	A'	1524	1460	9.19
6	A'	1488	1426	3.22
7	A'	1417	1357	1.86
8	A'	1246	1194	221.85
9	A'	1197	1147	85.87
10	A'	946	906	21.81
11	A'	780	747	8.36
12	A'	301	288	14.48
13	A"	3154	3022	20.85
14	A"	1514	1451	6.81
15	A"	1185	1135	1.09
16	A"	1037	994	0.53
17	A"	349	334	25.70
18	A"	127	122	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.365	0.412	0.000
O2	0.000	0.875	0.000
C3	-0.932	-0.091	0.000
O4	-0.721	-1.279	0.000
H5	1.978	1.312	0.000
H6	1.563	-0.190	0.890
H7	1.563	-0.190	-0.890
H8	-1.929	0.375	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4410	2.3510	2.6851	1.0898	1.0930	1.0930	3.2941
O2	1.4410		1.3421	2.2712	2.0262	2.0906	2.0906	1.9930
C3	2.3510	1.3421		1.2065	3.2310	2.6511	2.6511	1.1007
O4	2.6851	2.2712	1.2065		3.7421	2.6825	2.6825	2.0480
H5	1.0898	2.0262	3.2310	3.7421		1.7954	1.7954	4.0185
H6	1.0930	2.0906	2.6511	2.6825	1.7954		1.7806	3.6481
H7	1.0930	2.0906	2.6511	2.6825	1.7954	1.7806		3.6481
H8	3.2941	1.9930	1.1007	2.0480	4.0185	3.6481	3.6481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.245	O2	C1	H5	105.533
O2	C1	H6	110.425	O2	C1	H7	110.425
O2	C3	O4	125.959	O2	C3	H8	108.945
O4	C3	H8	125.096	H5	C1	H6	110.673
H5	C1	H7	110.673	H6	C1	H7	109.082

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

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	C	-0.226
2	O	-0.402
3	C	0.387
4	O	-0.418
5	H	0.170
6	H	0.175
7	H	0.175
8	H	0.139

	x	y	z	Total
	0.987	1.553	0.000	1.840
CHELPG
AIM
ESP

	x	y	z
x	4.746	0.344	0.000
y	0.344	4.311	0.000
z	0.000	0.000	2.782

<r²>	71.349
(<r²>)^1/2	8.447

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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