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	hartrees
Energy at 0K	-229.063780
Energy at 298.15K	-229.068823
HF Energy	-229.063780
Nuclear repulsion energy	123.002746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3054	8.16
2	A'	3127	2989	37.75
3	A'	3078	2942	20.48
4	A'	1846	1764	340.40
5	A'	1504	1438	11.84
6	A'	1479	1414	5.31
7	A'	1416	1354	1.43
8	A'	1270	1214	295.57
9	A'	1208	1154	49.44
10	A'	983	940	27.59
11	A'	792	757	9.05
12	A'	323	309	14.83
13	A"	3151	3011	11.94
14	A"	1503	1437	10.03
15	A"	1185	1132	1.69
16	A"	1058	1011	0.10
17	A"	336	321	27.56
18	A"	205	196	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.351	0.406	0.000
O2	0.000	0.865	0.000
C3	-0.926	-0.087	0.000
O4	-0.711	-1.263	0.000
H5	1.972	1.296	0.000
H6	1.545	-0.195	0.886
H7	1.545	-0.195	-0.886
H8	-1.925	0.366	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4270	2.3302	2.6532	1.0848	1.0884	1.0884	3.2763
O2	1.4270		1.3281	2.2434	2.0188	2.0728	2.0728	1.9883
C3	2.3302	1.3281		1.1952	3.2114	2.6275	2.6275	1.0968
O4	2.6532	2.2434	1.1952		3.7077	2.6487	2.6487	2.0315
H5	1.0848	2.0188	3.2114	3.7077		1.7863	1.7863	4.0064
H6	1.0884	2.0728	2.6275	2.6487	1.7863		1.7724	3.6250
H7	1.0884	2.0728	2.6275	2.6487	1.7863	1.7724		3.6250
H8	3.2763	1.9883	1.0968	2.0315	4.0064	3.6250	3.6250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.467	O2	C1	H5	106.174
O2	C1	H6	110.254	O2	C1	H7	110.254
O2	C3	O4	125.428	O2	C3	H8	109.793
O4	C3	H8	124.779	H5	C1	H6	110.560
H5	C1	H7	110.560	H6	C1	H7	109.019

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

using model chemistry: M06-2X/aug-cc-pVTZ

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	-0.761
2	O	-0.208
3	C	-0.031
4	O	-0.580
5	H	0.312
6	H	0.343
7	H	0.343
8	H	0.582

	x	y	z	Total
	0.866	1.687	0.000	1.896
CHELPG
AIM
ESP

	x	y	z
x	5.657	0.338	0.000
y	0.338	5.241	0.000
z	0.000	0.000	3.839

<r²>	70.598
(<r²>)^1/2	8.402

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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