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	hartrees
Energy at 0K	-229.022336
Energy at 298.15K	-229.027073
Nuclear repulsion energy	120.263104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3087	11.91
2	A'	2992	2976	15.52
3	A'	2980	2965	63.00
4	A'	1712	1703	306.30
5	A'	1459	1451	9.02
6	A'	1422	1414	3.53
7	A'	1350	1343	1.29
8	A'	1172	1166	85.50
9	A'	1118	1112	200.01
10	A'	868	863	22.95
11	A'	738	734	6.69
12	A'	282	281	13.27
13	A"	3069	3052	17.81
14	A"	1449	1441	9.16
15	A"	1131	1125	0.96
16	A"	977	972	0.22
17	A"	341	339	26.98
18	A"	111	110	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.391	0.423	0.000
O2	0.000	0.884	0.000
C3	-0.947	-0.095	0.000
O4	-0.737	-1.299	0.000
H5	1.993	1.339	0.000
H6	1.590	-0.180	0.898
H7	1.590	-0.180	-0.898
H8	-1.947	0.379	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4656	2.3945	2.7375	1.0960	1.0994	1.0994	3.3383
O2	1.4656		1.3619	2.3040	2.0445	2.1129	2.1129	2.0113
C3	2.3945	1.3619		1.2219	3.2709	2.6919	2.6919	1.1070
O4	2.7375	2.3040	1.2219		3.7963	2.7337	2.7337	2.0687
H5	1.0960	2.0445	3.2709	3.7963		1.8094	1.8094	4.0554
H6	1.0994	2.1129	2.6919	2.7337	1.8094		1.7959	3.6913
H7	1.0994	2.1129	2.6919	2.7337	1.8094	1.7959		3.6913
H8	3.3383	2.0113	1.1070	2.0687	4.0554	3.6913	3.6913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.694	O2	C1	H5	104.986
O2	C1	H6	110.110	O2	C1	H7	110.110
O2	C3	O4	126.090	O2	C3	H8	108.666
O4	C3	H8	125.244	H5	C1	H6	111.017
H5	C1	H7	111.017	H6	C1	H7	109.529

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

using model chemistry: BLYP/6-31+G**

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	-0.230
2	O	-0.248
3	C	0.293
4	O	-0.422
5	H	0.154
6	H	0.167
7	H	0.167
8	H	0.120

	x	y	z	Total
	1.118	1.640	0.000	1.985
CHELPG
AIM
ESP

<r²>	73.757
(<r²>)^1/2	8.588

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

using model chemistry: BLYP/6-31+G**

States and conformations

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