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	hartrees
Energy at 0K	-227.672809
Energy at 298.15K	-227.677738
Nuclear repulsion energy	121.586924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3047	13.55
2	A'	3361	3035	34.43
3	A'	3245	2930	20.69
4	A'	1874	1692	341.47
5	A'	1658	1497	10.22
6	A'	1621	1464	6.16
7	A'	1526	1378	12.59
8	A'	1350	1219	317.71
9	A'	1297	1171	144.75
10	A'	968	874	27.00
11	A'	818	739	16.20
12	A'	297	268	22.12
13	A"	3334	3010	23.99
14	A"	1651	1491	10.16
15	A"	1282	1157	2.96
16	A"	1159	1047	3.08
17	A"	336	303	62.01
18	A"	129	116	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.398	0.457	0.000
O2	0.000	0.839	0.000
C3	-0.951	-0.102	0.000
O4	-0.742	-1.291	0.000
H5	1.941	1.384	0.000
H6	1.622	-0.121	0.882
H7	1.622	-0.121	-0.882
H8	-1.929	0.344	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4489	2.4138	2.7633	1.0743	1.0783	1.0783	3.3283
O2	1.4489		1.3375	2.2559	2.0162	2.0810	2.0810	1.9914
C3	2.4138	1.3375		1.2074	3.2510	2.7193	2.7193	1.0749
O4	2.7633	2.2559	1.2074		3.7890	2.7812	2.7812	2.0200
H5	1.0743	2.0162	3.2510	3.7890		1.7735	1.7735	4.0073
H6	1.0783	2.0810	2.7193	2.7812	1.7735		1.7640	3.6879
H7	1.0783	2.0810	2.7193	2.7812	1.7735	1.7640		3.6879
H8	3.3283	1.9914	1.0749	2.0200	4.0073	3.6879	3.6879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	120.001	O2	C1	H5	105.110
O2	C1	H6	109.995	O2	C1	H7	109.995
O2	C3	O4	124.781	O2	C3	H8	110.807
O4	C3	H8	124.413	H5	C1	H6	110.952
H5	C1	H7	110.952	H6	C1	H7	109.750

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

using model chemistry: HF/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	CHELPG
1	C	-0.133	0.251
2	O	-0.691	-0.653
3	C	0.586	1.017
4	O	-0.540	-0.687
5	H	0.195	0.038
6	H	0.188	0.048
7	H	0.188	0.048
8	H	0.207	-0.060

	x	y	z	Total
	1.082	1.816	0.000	2.114
CHELPG	1.136	1.778	0.000	2.110
AIM
ESP

	x	y	z
x	4.014	0.284	0.000
y	0.284	4.129	0.000
z	0.000	0.000	2.446

<r²>	73.082
(<r²>)^1/2	8.549

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

using model chemistry: HF/6-31G

States and conformations

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