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	hartrees
Energy at 0K	-227.844970
Energy at 298.15K	-227.850036
Nuclear repulsion energy	123.990048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3014	31.40
2	A'	3271	2958	68.41
3	A'	3229	2920	38.50
4	A'	1995	1804	421.15
5	A'	1641	1484	11.00
6	A'	1619	1465	2.89
7	A'	1546	1398	5.25
8	A'	1382	1250	371.14
9	A'	1320	1194	108.89
10	A'	1033	934	35.47
11	A'	854	772	11.02
12	A'	326	295	17.39
13	A"	3305	2989	39.33
14	A"	1633	1477	6.88
15	A"	1300	1176	3.63
16	A"	1181	1068	4.36
17	A"	346	313	38.37
18	A"	165	149	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.354	0.422	0.000
O2	0.000	0.843	0.000
C3	-0.920	-0.096	0.000
O4	-0.721	-1.256	0.000
H5	1.942	1.324	0.000
H6	1.566	-0.166	0.881
H7	1.566	-0.166	-0.881
H8	-1.908	0.354	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4176	2.3314	2.6689	1.0775	1.0802	1.0802	3.2622
O2	1.4176		1.3142	2.2202	2.0011	2.0608	2.0608	1.9698
C3	2.3314	1.3142		1.1777	3.1949	2.6382	2.6382	1.0856
O4	2.6689	2.2202	1.1777		3.7090	2.6831	2.6831	2.0000
H5	1.0775	2.0011	3.1949	3.7090		1.7715	1.7715	3.9708
H6	1.0802	2.0608	2.6382	2.6831	1.7715		1.7622	3.6215
H7	1.0802	2.0608	2.6382	2.6831	1.7715	1.7622		3.6215
H8	3.2622	1.9698	1.0856	2.0000	3.9708	3.6215	3.6215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	117.121	O2	C1	H5	105.839
O2	C1	H6	110.460	O2	C1	H7	110.460
O2	C3	O4	125.902	O2	C3	H8	109.966
O4	C3	H8	124.132	H5	C1	H6	110.371
H5	C1	H7	110.371	H6	C1	H7	109.304

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

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.385	0.131	0.035
2	O	-0.397	-0.477	-0.452
3	C	0.343	0.831	0.807
4	O	-0.437	-0.605	-0.597
5	H	0.222	0.052	0.076
6	H	0.224	0.054	0.080
7	H	0.224	0.054	0.080
8	H	0.206	-0.039	-0.030

	x	y	z	Total
	0.885	1.793	0.000	2.000
CHELPG
AIM
ESP	0.927	1.777	0.000	2.004

<r²>	70.114
(<r²>)^1/2	8.373

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

using model chemistry: HF/6-311G*

States and conformations

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