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	hartrees
Energy at 0K	-227.813782
Energy at 298.15K	-227.818836
Nuclear repulsion energy	124.072026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3307	2995	24.12
2	A'	3229	2924	54.19
3	A'	3206	2903	36.67
4	A'	1998	1809	366.97
5	A'	1623	1470	9.87
6	A'	1606	1455	4.15
7	A'	1535	1390	4.92
8	A'	1378	1247	370.61
9	A'	1313	1189	71.94
10	A'	1035	937	29.27
11	A'	849	769	11.04
12	A'	326	295	16.97
13	A"	3288	2977	27.61
14	A"	1613	1460	5.92
15	A"	1291	1169	3.10
16	A"	1193	1081	3.88
17	A"	346	313	32.85
18	A"	158	143	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.350	0.418	0.000
O2	0.000	0.845	0.000
C3	-0.919	-0.094	0.000
O4	-0.719	-1.254	0.000
H5	1.947	1.317	0.000
H6	1.561	-0.173	0.882
H7	1.561	-0.173	-0.882
H8	-1.908	0.358	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4161	2.3255	2.6599	1.0798	1.0819	1.0819	3.2589
O2	1.4161		1.3135	2.2191	2.0038	2.0615	2.0615	1.9696
C3	2.3255	1.3135		1.1776	3.1945	2.6326	2.6326	1.0879
O4	2.6599	2.2191	1.1776		3.7041	2.6725	2.6725	2.0035
H5	1.0798	2.0038	3.1945	3.7041		1.7740	1.7740	3.9733
H6	1.0819	2.0615	2.6326	2.6725	1.7740		1.7630	3.6185
H7	1.0819	2.0615	2.6326	2.6725	1.7740	1.7630		3.6185
H8	3.2589	1.9696	1.0879	2.0035	3.9733	3.6185	3.6185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	116.803	O2	C1	H5	106.020
O2	C1	H6	110.521	O2	C1	H7	110.521
O2	C3	O4	125.856	O2	C3	H8	109.848
O4	C3	H8	124.296	H5	C1	H6	110.308
H5	C1	H7	110.308	H6	C1	H7	109.135

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

using model chemistry: HF/6-31G(2df,p)

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	-0.185
2	O	-0.384
3	C	0.352
4	O	-0.411
5	H	0.159
6	H	0.159
7	H	0.159
8	H	0.150

	x	y	z	Total
	0.836	1.773	0.000	1.960
CHELPG
AIM
ESP

	x	y	z
x	4.466	0.251	0.000
y	0.251	4.156	0.000
z	0.000	0.000	3.001

<r²>	69.789
(<r²>)^1/2	8.354

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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