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	hartrees
Energy at 0K	-228.893258
Energy at 298.15K	-228.897893
Nuclear repulsion energy	120.556773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3090	8.61
2	A'	3158	3012	39.05
3	A'	3096	2952	17.09
4	A'	1738	1658	238.36
5	A'	1532	1461	11.16
6	A'	1484	1415	7.87
7	A'	1401	1336	6.17
8	A'	1221	1165	182.67
9	A'	1177	1122	104.76
10	A'	910	868	15.68
11	A'	759	724	10.55
12	A'	282	269	17.11
13	A"	3188	3040	17.52
14	A"	1520	1450	13.37
15	A"	1170	1116	0.72
16	A"	1029	981	0.07
17	A"	347	331	38.92
18	A"	24	23	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.390	0.421	0.000
O2	0.000	0.879	0.000
C3	-0.953	-0.090	0.000
O4	-0.729	-1.295	0.000
H5	1.986	1.328	0.000
H6	1.585	-0.180	0.889
H7	1.585	-0.180	-0.889
H8	-1.942	0.372	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4634	2.3981	2.7261	1.0855	1.0905	1.0905	3.3317
O2	1.4634		1.3592	2.2927	2.0359	2.1035	2.1035	2.0068
C3	2.3981	1.3592		1.2257	3.2632	2.6915	2.6915	1.0905
O4	2.7261	2.2927	1.2257		3.7746	2.7185	2.7185	2.0608
H5	1.0855	2.0359	3.2632	3.7746		1.7954	1.7954	4.0421
H6	1.0905	2.1035	2.6915	2.7185	1.7954		1.7782	3.6789
H7	1.0905	2.1035	2.6915	2.7185	1.7954	1.7782		3.6789
H8	3.3317	2.0068	1.0905	2.0608	4.0421	3.6789	3.6789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	116.294	O2	C1	H5	105.051
O2	C1	H6	110.046	O2	C1	H7	110.046
O2	C3	O4	124.904	O2	C3	H8	109.523
O4	C3	H8	125.573	H5	C1	H6	111.200
H5	C1	H7	111.200	H6	C1	H7	109.239

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

using model chemistry: B1B95/6-31G

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	-0.234
2	O	-0.479
3	C	0.363
4	O	-0.407
5	H	0.191
6	H	0.193
7	H	0.193
8	H	0.181

	x	y	z	Total
	1.118	1.493	0.000	1.865
CHELPG
AIM
ESP

	x	y	z
x	4.620	0.389	0.000
y	0.389	4.361	0.000
z	0.000	0.000	2.565

<r²>	72.941
(<r²>)^1/2	8.541

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

using model chemistry: B1B95/6-31G

States and conformations

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