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	hartrees
Energy at 0K	-45.580448
Energy at 298.15K	-45.585165
Nuclear repulsion energy	66.593982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3108	28.93
2	A'	3128	3029	50.88
3	A'	3068	2971	35.68
4	A'	1644	1592	268.70
5	A'	1496	1449	12.24
6	A'	1462	1416	9.69
7	A'	1370	1327	8.45
8	A'	1193	1155	108.26
9	A'	1148	1112	186.48
10	A'	870	843	19.53
11	A'	725	702	10.81
12	A'	272	264	17.83
13	A"	3169	3069	42.45
14	A"	1490	1443	13.55
15	A"	1151	1115	0.53
16	A"	996	964	1.97
17	A"	331	321	46.40
18	A"	109	106	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.404	0.392	0.000
O2	0.000	0.883	0.000
C3	-0.996	-0.076	0.000
O4	-0.808	-1.309	0.000
H5	2.017	1.301	0.000
H6	1.588	-0.215	0.900
H7	1.588	-0.215	-0.900
H8	-1.980	0.419	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4872	2.4448	2.7906	1.0960	1.1006	1.1006	3.3841
O2	1.4872		1.3817	2.3357	2.0603	2.1293	2.1293	2.0336
C3	2.4448	1.3817		1.2476	3.3124	2.7389	2.7389	1.1016
O4	2.7906	2.3357	1.2476		3.8461	2.7831	2.7831	2.0878
H5	1.0960	2.0603	3.3124	3.8461		1.8138	1.8138	4.0935
H6	1.1006	2.1293	2.7389	2.7831	1.8138		1.7992	3.7334
H7	1.1006	2.1293	2.7389	2.7831	1.8138	1.7992		3.7334
H8	3.3841	2.0336	1.1016	2.0878	4.0935	3.7334	3.7334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	116.849	O2	C1	H5	104.785
O2	C1	H6	109.835	O2	C1	H7	109.835
O2	C3	O4	125.253	O2	C3	H8	109.431
O4	C3	H8	125.316	H5	C1	H6	111.323
H5	C1	H7	111.323	H6	C1	H7	109.640

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

using model chemistry: B3LYP/CEP-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	-0.382
2	O	-0.151
3	C	-0.164
4	O	-0.145
5	H	0.219
6	H	0.201
7	H	0.201
8	H	0.221

	x	y	z	Total
	1.236	1.670	0.000	2.078
CHELPG
AIM
ESP

	x	y	z
x	4.628	0.486	0.000
y	0.486	4.392	0.000
z	0.000	0.000	2.718

<r²>	62.810
(<r²>)^1/2	7.925

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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