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	hartrees
Energy at 0K	-228.807499
Energy at 298.15K	-228.812400
HF Energy	-228.807499
Nuclear repulsion energy	122.672402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3057	12.58
2	A'	3100	2946	16.29
3	A'	3096	2942	66.49
4	A'	1869	1776	277.71
5	A'	1524	1448	10.91
6	A'	1491	1417	5.38
7	A'	1419	1348	1.66
8	A'	1278	1215	269.41
9	A'	1208	1148	31.99
10	A'	986	937	22.44
11	A'	791	752	9.19
12	A'	306	290	15.24
13	A"	3181	3023	17.39
14	A"	1514	1439	8.63
15	A"	1191	1132	0.82
16	A"	1048	996	0.41
17	A"	357	339	26.74
18	A"	130	124	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.349	0.406	0.000
O2	0.000	0.873	0.000
C3	-0.925	-0.088	0.000
O4	-0.711	-1.271	0.000
H5	1.972	1.300	0.000
H6	1.545	-0.199	0.889
H7	1.545	-0.199	-0.889
H8	-1.924	0.374	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4283	2.3274	2.6562	1.0897	1.0931	1.0931	3.2737
O2	1.4283		1.3340	2.2594	2.0178	2.0808	2.0808	1.9879
C3	2.3274	1.3340		1.2029	3.2125	2.6281	2.6281	1.1005
O4	2.6562	2.2594	1.2029		3.7159	2.6514	2.6514	2.0442
H5	1.0897	2.0178	3.2125	3.7159		1.7944	1.7944	4.0049
H6	1.0931	2.0808	2.6281	2.6514	1.7944		1.7786	3.6272
H7	1.0931	2.0808	2.6281	2.6514	1.7944	1.7786		3.6272
H8	3.2737	1.9879	1.1005	2.0442	4.0049	3.6272	3.6272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.778	O2	C1	H5	105.735
O2	C1	H6	110.527	O2	C1	H7	110.527
O2	C3	O4	125.823	O2	C3	H8	109.109
O4	C3	H8	125.067	H5	C1	H6	110.576
H5	C1	H7	110.576	H6	C1	H7	108.883

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

using model chemistry: PBE1PBE/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	-0.301
2	O	-0.408
3	C	0.374
4	O	-0.424
5	H	0.196
6	H	0.199
7	H	0.199
8	H	0.165

	x	y	z	Total
	0.947	1.563	0.000	1.827
CHELPG
AIM
ESP

	x	y	z
x	4.657	0.328	0.000
y	0.328	4.282	0.000
z	0.000	0.000	2.790

<r²>	70.473
(<r²>)^1/2	8.395

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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