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	hartrees
Energy at 0K	-228.820830
Energy at 298.15K	-228.825588
Nuclear repulsion energy	121.592420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3076	10.98
2	A'	2989	2958	16.94
3	A'	2952	2921	64.48
4	A'	1773	1754	222.03
5	A'	1444	1430	9.52
6	A'	1411	1396	4.84
7	A'	1350	1336	0.75
8	A'	1181	1169	152.05
9	A'	1139	1127	87.29
10	A'	922	912	16.31
11	A'	752	744	6.72
12	A'	291	288	12.58
13	A"	3068	3036	15.50
14	A"	1429	1414	7.89
15	A"	1134	1123	0.71
16	A"	992	982	0.00
17	A"	350	347	19.30
18	A"	94	93	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.360	0.404	0.000
O2	0.000	0.887	0.000
C3	-0.933	-0.090	0.000
O4	-0.716	-1.281	0.000
H5	1.993	1.300	0.000
H6	1.552	-0.209	0.894
H7	1.552	-0.209	-0.894
H8	-1.935	0.389	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4437	2.3456	2.6741	1.0974	1.1010	1.1010	3.2950
O2	1.4437		1.3508	2.2834	2.0354	2.1003	2.1003	1.9977
C3	2.3456	1.3508		1.2104	3.2392	2.6436	2.6436	1.1104
O4	2.6741	2.2834	1.2104		3.7421	2.6636	2.6636	2.0669
H5	1.0974	2.0354	3.2392	3.7421		1.8090	1.8090	4.0320
H6	1.1010	2.1003	2.6436	2.6636	1.8090		1.7885	3.6490
H7	1.1010	2.1003	2.6436	2.6636	1.8090	1.7885		3.6490
H8	3.2950	1.9977	1.1104	2.0669	4.0320	3.6490	3.6490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.100	O2	C1	H5	105.641
O2	C1	H6	110.527	O2	C1	H7	110.527
O2	C3	O4	126.040	O2	C3	H8	108.120
O4	C3	H8	125.840	H5	C1	H6	110.756
H5	C1	H7	110.756	H6	C1	H7	108.629

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.282
2	O	-0.156
3	C	0.145
4	O	-0.276
5	H	0.147
6	H	0.155
7	H	0.155
8	H	0.113

	x	y	z	Total
	0.942	1.477	0.000	1.752
CHELPG
AIM
ESP

	x	y	z
x	5.368	0.384	0.000
y	0.384	4.593	0.000
z	0.000	0.000	3.196

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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