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	hartrees
Energy at 0K	-228.809950
Energy at 298.15K	-228.814579
Nuclear repulsion energy	118.504512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3044	3026	21.24
2	A'	2951	2934	34.71
3	A'	2828	2811	85.41
4	A'	1815	1805	347.67
5	A'	1430	1422	9.33
6	A'	1399	1391	1.47
7	A'	1331	1324	0.43
8	A'	1204	1197	165.91
9	A'	1070	1063	127.17
10	A'	999	993	61.45
11	A'	623	619	4.76
12	A'	368	366	1.42
13	A"	3065	3047	16.61
14	A"	1402	1394	3.86
15	A"	1121	1114	0.05
16	A"	981	976	0.12
17	A"	209	207	3.15
18	A"	102	101	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	-1.405	0.925	0.000
O2	0.000	0.638	0.000
C3	0.361	-0.676	0.000
O4	1.513	-1.033	0.000
H5	-2.009	-0.009	0.000
H6	-1.649	1.518	0.904
H7	-1.649	1.518	-0.904
H8	-0.535	-1.363	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4338	2.3833	3.5140	1.1123	1.1080	1.1080	2.4477
O2	1.4338		1.3629	2.2543	2.1105	2.0759	2.0759	2.0714
C3	2.3833	1.3629		1.2067	2.4614	3.1093	3.1093	1.1285
O4	3.5140	2.2543	1.2067		3.6678	4.1618	4.1618	2.0747
H5	1.1123	2.1105	2.4614	3.6678		1.8103	1.8103	2.0013
H6	1.1080	2.0759	3.1093	4.1618	1.8103		1.8076	3.2180
H7	1.1080	2.0759	3.1093	4.1618	1.8103	1.8076		3.2180
H8	2.4477	2.0714	1.1285	2.0747	2.0013	3.2180	3.2180

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	116.877	O2	C1	H5	111.350
O2	C1	H6	108.837	O2	C1	H7	108.837
O2	C3	O4	122.524	O2	C3	H8	112.148
O4	C3	H8	125.328	H5	C1	H6	109.240
H5	C1	H7	109.240	H6	C1	H7	109.310

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.045
2	O	-0.191
3	C	0.178
4	O	-0.182
5	H	0.037
6	H	0.060
7	H	0.060
8	H	-0.007

	x	y	z	Total
	-3.616	0.749	0.000	3.693
CHELPG
AIM
ESP

	x	y	z
x	5.535	-1.178	0.000
y	-1.178	4.778	0.000
z	0.000	0.000	2.984

<r²>	83.302
(<r²>)^1/2	9.127

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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