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	hartrees
Energy at 0K	-228.996952
Energy at 298.15K	-229.001716
HF Energy	-228.996952
Nuclear repulsion energy	121.447522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3072	18.77
2	A'	3000	2958	21.41
3	A'	2967	2925	83.96
4	A'	1761	1736	266.76
5	A'	1469	1448	9.16
6	A'	1433	1413	3.85
7	A'	1365	1345	1.00
8	A'	1184	1167	86.12
9	A'	1133	1116	201.03
10	A'	894	881	21.43
11	A'	758	747	7.01
12	A'	294	290	12.98
13	A"	3076	3032	27.69
14	A"	1454	1433	8.95
15	A"	1144	1128	0.81
16	A"	1000	986	0.00
17	A"	345	340	24.48
18	A"	94	92	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.374	0.412	0.000
O2	0.000	0.880	0.000
C3	-0.936	-0.095	0.000
O4	-0.727	-1.283	0.000
H5	1.985	1.316	0.000
H6	1.569	-0.192	0.892
H7	1.569	-0.192	-0.892
H8	-1.932	0.384	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4512	2.3650	2.6991	1.0911	1.0949	1.0949	3.3056
O2	1.4512		1.3514	2.2814	2.0325	2.0993	2.0993	1.9943
C3	2.3650	1.3514		1.2063	3.2441	2.6615	2.6615	1.1046
O4	2.6991	2.2814	1.2063		3.7560	2.6943	2.6943	2.0566
H5	1.0911	2.0325	3.2441	3.7560		1.8004	1.8004	4.0262
H6	1.0949	2.0993	2.6615	2.6943	1.8004		1.7847	3.6585
H7	1.0949	2.0993	2.6615	2.6943	1.8004	1.7847		3.6585
H8	3.3056	1.9943	1.1046	2.0566	4.0262	3.6585	3.6585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.051	O2	C1	H5	105.278
O2	C1	H6	110.288	O2	C1	H7	110.288
O2	C3	O4	126.151	O2	C3	H8	108.165
O4	C3	H8	125.684	H5	C1	H6	110.888
H5	C1	H7	110.888	H6	C1	H7	109.171

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

using model chemistry: B97D3/6-311G**

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	-0.133
2	O	-0.280
3	C	0.256
4	O	-0.317
5	H	0.124
6	H	0.128
7	H	0.128
8	H	0.094

	x	y	z	Total
	1.013	1.503	0.000	1.813
CHELPG
AIM
ESP

	x	y	z
x	5.226	0.325	0.000
y	0.325	4.654	0.000
z	0.000	0.000	3.114

<r²>	71.967
(<r²>)^1/2	8.483

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

using model chemistry: B97D3/6-311G**

States and conformations

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