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	hartrees
Energy at 0K	-229.080572
Energy at 298.15K	-229.085469
HF Energy	-229.080572
Nuclear repulsion energy	122.824704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3043	11.29
2	A'	3071	2938	2.72
3	A'	3067	2934	68.43
4	A'	1829	1750	338.30
5	A'	1494	1429	12.67
6	A'	1473	1409	5.81
7	A'	1418	1357	1.58
8	A'	1266	1211	279.46
9	A'	1197	1145	50.73
10	A'	965	923	25.43
11	A'	786	752	8.10
12	A'	310	296	14.37
13	A"	3149	3013	15.96
14	A"	1499	1434	10.88
15	A"	1179	1128	1.26
16	A"	1040	995	0.00
17	A"	334	320	25.96
18	A"	131	125	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.358	0.420	0.000
O2	0.000	0.860	0.000
C3	-0.925	-0.093	0.000
O4	-0.721	-1.272	0.000
H5	1.962	1.321	0.000
H6	1.566	-0.177	0.887
H7	1.566	-0.177	-0.887
H8	-1.920	0.368	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4271	2.3393	2.6801	1.0853	1.0888	1.0888	3.2781
O2	1.4271		1.3278	2.2501	2.0157	2.0767	2.0767	1.9820
C3	2.3393	1.3278		1.1960	3.2147	2.6451	2.6451	1.0971
O4	2.6801	2.2501	1.1960		3.7314	2.6864	2.6864	2.0314
H5	1.0853	2.0157	3.2147	3.7314		1.7852	1.7852	3.9975
H6	1.0888	2.0767	2.6451	2.6864	1.7852		1.7736	3.6381
H7	1.0888	2.0767	2.6451	2.6864	1.7852	1.7736		3.6381
H8	3.2781	1.9820	1.0971	2.0314	3.9975	3.6381	3.6381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	116.185	O2	C1	H5	105.895
O2	C1	H6	110.538	O2	C1	H7	110.538
O2	C3	O4	126.063	O2	C3	H8	109.269
O4	C3	H8	124.668	H5	C1	H6	110.387
H5	C1	H7	110.387	H6	C1	H7	109.072

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.567
2	O	-0.278
3	C	0.090
4	O	-0.588
5	H	0.276
6	H	0.297
7	H	0.297
8	H	0.474

	x	y	z	Total
	0.939	1.726	0.000	1.965
CHELPG
AIM
ESP

	x	y	z
x	5.760	0.343	0.000
y	0.343	5.366	0.000
z	0.000	0.000	3.927

<r²>	70.877
(<r²>)^1/2	8.419

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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