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	hartrees
Energy at 0K	-229.153465
Energy at 298.15K	-229.158331
HF Energy	-229.153465
Nuclear repulsion energy	122.051533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3057	11.95
2	A'	3057	2951	12.77
3	A'	3044	2939	62.08
4	A'	1795	1733	315.51
5	A'	1499	1447	10.37
6	A'	1474	1423	4.03
7	A'	1407	1359	1.83
8	A'	1228	1185	178.93
9	A'	1180	1140	146.19
10	A'	924	892	25.20
11	A'	779	752	8.04
12	A'	297	287	14.44
13	A"	3129	3021	18.67
14	A"	1488	1437	9.81
15	A"	1174	1134	1.12
16	A"	1039	1003	0.03
17	A"	347	335	29.29
18	A"	125	121	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.371	0.419	0.000
O2	0.000	0.866	0.000
C3	-0.934	-0.094	0.000
O4	-0.728	-1.277	0.000
H5	1.972	1.324	0.000
H6	1.577	-0.178	0.888
H7	1.577	-0.178	-0.888
H8	-1.928	0.371	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4424	2.3617	2.6989	1.0861	1.0897	1.0897	3.2998
O2	1.4424		1.3395	2.2636	2.0247	2.0894	2.0894	1.9907
C3	2.3617	1.3395		1.2009	3.2336	2.6644	2.6644	1.0976
O4	2.6989	2.2636	1.2009		3.7491	2.7033	2.7033	2.0388
H5	1.0861	2.0247	3.2336	3.7491		1.7891	1.7891	4.0152
H6	1.0897	2.0894	2.6644	2.7033	1.7891		1.7762	3.6570
H7	1.0897	2.0894	2.6644	2.7033	1.7891	1.7762		3.6570
H8	3.2998	1.9907	1.0976	2.0388	4.0152	3.6570	3.6570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	116.138	O2	C1	H5	105.535
O2	C1	H6	110.429	O2	C1	H7	110.429
O2	C3	O4	125.923	O2	C3	H8	109.134
O4	C3	H8	124.943	H5	C1	H6	110.621
H5	C1	H7	110.621	H6	C1	H7	109.170

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

using model chemistry: B3LYP/TZVP

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	-0.186
2	O	-0.221
3	C	0.233
4	O	-0.327
5	H	0.137
6	H	0.136
7	H	0.136
8	H	0.093

	x	y	z	Total
	1.042	1.649	0.000	1.951
CHELPG
AIM
ESP

	x	y	z
x	5.228	0.348	0.000
y	0.348	4.983	0.000
z	0.000	0.000	3.411

<r²>	71.921
(<r²>)^1/2	8.481

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

using model chemistry: B3LYP/TZVP

States and conformations

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