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	hartrees
Energy at 0K	-227.731886
Energy at 298.15K	-227.736658
Nuclear repulsion energy	120.726527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3073	8.98
2	A'	3113	2972	46.32
3	A'	3096	2955	21.28
4	A'	1768	1688	188.27
5	A'	1566	1495	11.64
6	A'	1494	1426	8.20
7	A'	1409	1345	2.53
8	A'	1210	1155	178.53
9	A'	1175	1122	89.15
10	A'	925	883	11.36
11	A'	767	732	10.47
12	A'	289	276	17.73
13	A"	3171	3027	17.29
14	A"	1552	1481	12.58
15	A"	1174	1121	0.12
16	A"	1059	1011	0.18
17	A"	344	328	34.79
18	A"	82	79	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.384	0.393	0.000
O2	0.000	0.892	0.000
C3	-0.953	-0.083	0.000
O4	-0.724	-1.281	0.000
H5	2.002	1.287	0.000
H6	1.570	-0.214	0.888
H7	1.570	-0.214	-0.888
H8	-1.936	0.394	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4710	2.3853	2.6916	1.0872	1.0918	1.0918	3.3195
O2	1.4710		1.3635	2.2898	2.0409	2.1157	2.1157	1.9985
C3	2.3853	1.3635		1.2193	3.2578	2.6781	2.6781	1.0922
O4	2.6916	2.2898	1.2193		3.7452	2.6808	2.6808	2.0674
H5	1.0872	2.0409	3.2578	3.7452		1.7973	1.7973	4.0378
H6	1.0918	2.1157	2.6781	2.6808	1.7973		1.7757	3.6671
H7	1.0918	2.1157	2.6781	2.6808	1.7973	1.7757		3.6671
H8	3.3195	1.9985	1.0922	2.0674	4.0378	3.6671	3.6671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.551	O2	C1	H5	104.848
O2	C1	H6	110.418	O2	C1	H7	110.418
O2	C3	O4	124.791	O2	C3	H8	108.432
O4	C3	H8	126.776	H5	C1	H6	111.152
H5	C1	H7	111.152	H6	C1	H7	108.824

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

using model chemistry: mPW1PW91/3-21G

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	-0.412
2	O	-0.505
3	C	0.438
4	O	-0.474
5	H	0.241
6	H	0.241
7	H	0.241
8	H	0.230

	x	y	z	Total
	1.006	1.285	0.000	1.632
CHELPG
AIM
ESP

<r²>	72.209
(<r²>)^1/2	8.498

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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