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	hartrees
Energy at 0K	-228.892341
Energy at 298.15K	-228.897080
Nuclear repulsion energy	120.163567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3093	9.03
2	A'	3149	3016	41.67
3	A'	3089	2958	18.41
4	A'	1728	1655	238.02
5	A'	1533	1468	10.72
6	A'	1486	1423	7.79
7	A'	1401	1342	6.82
8	A'	1217	1165	138.46
9	A'	1174	1124	146.87
10	A'	900	862	14.60
11	A'	755	723	10.56
12	A'	280	268	16.90
13	A"	3183	3048	17.99
14	A"	1524	1459	13.22
15	A"	1169	1120	0.56
16	A"	1026	983	0.13
17	A"	345	330	38.99
18	A"	85	81	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.397	0.431	0.000
O2	0.000	0.878	0.000
C3	-0.955	-0.094	0.000
O4	-0.737	-1.303	0.000
H5	1.984	1.346	0.000
H6	1.601	-0.167	0.891
H7	1.601	-0.167	-0.891
H8	-1.943	0.372	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4670	2.4099	2.7495	1.0873	1.0920	1.0920	3.3404
O2	1.4670		1.3624	2.3015	2.0382	2.1089	2.1089	2.0074
C3	2.4099	1.3624		1.2279	3.2725	2.7075	2.7075	1.0923
O4	2.7495	2.3015	1.2279		3.7972	2.7477	2.7477	2.0635
H5	1.0873	2.0382	3.2725	3.7972		1.7973	1.7973	4.0453
H6	1.0920	2.1089	2.7075	2.7477	1.7973		1.7824	3.6933
H7	1.0920	2.1089	2.7075	2.7477	1.7973	1.7824		3.6933
H8	3.3404	2.0074	1.0923	2.0635	4.0453	3.6933	3.6933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	116.756	O2	C1	H5	104.892
O2	C1	H6	110.130	O2	C1	H7	110.130
O2	C3	O4	125.290	O2	C3	H8	109.231
O4	C3	H8	125.479	H5	C1	H6	111.113
H5	C1	H7	111.113	H6	C1	H7	109.393

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

using model chemistry: B3PW91/6-31G

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	-0.252
2	O	-0.476
3	C	0.359
4	O	-0.411
5	H	0.197
6	H	0.198
7	H	0.198
8	H	0.187

	x	y	z	Total
	1.161	1.527	0.000	1.918
CHELPG
AIM
ESP

<r²>	73.522
(<r²>)^1/2	8.574

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

using model chemistry: B3PW91/6-31G

States and conformations

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