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	hartrees
Energy at 0K	-227.795193
Energy at 298.15K	-227.799883
Nuclear repulsion energy	120.120553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3069	11.27
2	A'	3076	2959	2.33
3	A'	3072	2955	72.00
4	A'	1739	1673	179.33
5	A'	1562	1502	10.24
6	A'	1486	1429	6.40
7	A'	1401	1348	2.25
8	A'	1188	1143	83.38
9	A'	1151	1107	184.23
10	A'	894	860	10.38
11	A'	756	727	9.54
12	A'	285	274	16.32
13	A"	3141	3021	20.74
14	A"	1547	1488	10.23
15	A"	1162	1118	0.24
16	A"	1044	1005	0.12
17	A"	338	325	31.62
18	A"	60	58	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.395	0.397	0.000
O2	0.000	0.895	0.000
C3	-0.959	-0.086	0.000
O4	-0.732	-1.287	0.000
H5	2.009	1.295	0.000
H6	1.584	-0.210	0.889
H7	1.584	-0.210	-0.889
H8	-1.940	0.398	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4818	2.4033	2.7129	1.0880	1.0926	1.0926	3.3360
O2	1.4818		1.3718	2.3014	2.0487	2.1258	2.1258	2.0032
C3	2.4033	1.3718		1.2220	3.2737	2.6962	2.6962	1.0944
O4	2.7129	2.3014	1.2220		3.7656	2.7039	2.7039	2.0732
H5	1.0880	2.0487	3.2737	3.7656		1.7990	1.7990	4.0504
H6	1.0926	2.1258	2.6962	2.7039	1.7990		1.7781	3.6849
H7	1.0926	2.1258	2.6962	2.7039	1.7990	1.7781		3.6849
H8	3.3360	2.0032	1.0944	2.0732	4.0504	3.6849	3.6849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.685	O2	C1	H5	104.689
O2	C1	H6	110.418	O2	C1	H7	110.418
O2	C3	O4	124.955	O2	C3	H8	108.109
O4	C3	H8	126.936	H5	C1	H6	111.177
H5	C1	H7	111.177	H6	C1	H7	108.924

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

using model chemistry: B3LYP/3-21G*

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	-0.350
2	O	-0.485
3	C	0.438
4	O	-0.459
5	H	0.217
6	H	0.218
7	H	0.218
8	H	0.202

	x	y	z	Total
	1.026	1.248	0.000	1.615
CHELPG
AIM
ESP

	x	y	z
x	4.507	0.340	0.000
y	0.340	3.928	0.000
z	0.000	0.000	2.336

<r²>	72.943
(<r²>)^1/2	8.541

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

using model chemistry: B3LYP/3-21G*

States and conformations

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