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	hartrees
Energy at 0K	-229.028121
Energy at 298.15K	-229.032818
Nuclear repulsion energy	119.319398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3092	16.73
2	A'	3134	3012	43.39
3	A'	3075	2956	26.55
4	A'	1673	1609	286.21
5	A'	1510	1451	11.82
6	A'	1471	1414	10.31
7	A'	1387	1333	7.65
8	A'	1201	1155	100.51
9	A'	1154	1109	176.29
10	A'	877	843	18.99
11	A'	734	706	11.32
12	A'	273	262	17.13
13	A"	3174	3051	29.70
14	A"	1502	1443	15.83
15	A"	1155	1110	0.19
16	A"	1005	966	1.37
17	A"	339	326	42.80
18	A"	89	85	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.410	0.439	0.000
O2	0.000	0.881	0.000
C3	-0.962	-0.097	0.000
O4	-0.744	-1.315	0.000
H5	1.993	1.360	0.000
H6	1.615	-0.159	0.893
H7	1.615	-0.159	-0.893
H8	-1.952	0.375	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4773	2.4317	2.7777	1.0902	1.0945	1.0945	3.3617
O2	1.4773		1.3721	2.3187	2.0497	2.1189	2.1189	2.0160
C3	2.4317	1.3721		1.2374	3.2949	2.7289	2.7289	1.0961
O4	2.7777	2.3187	1.2374		3.8273	2.7754	2.7754	2.0770
H5	1.0902	2.0497	3.2949	3.8273		1.8022	1.8022	4.0655
H6	1.0945	2.1189	2.7289	2.7754	1.8022		1.7867	3.7157
H7	1.0945	2.1189	2.7289	2.7754	1.8022	1.7867		3.7157
H8	3.3617	2.0160	1.0961	2.0770	4.0655	3.7157	3.7157

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	117.120	O2	C1	H5	104.934
O2	C1	H6	110.055	O2	C1	H7	110.055
O2	C3	O4	125.317	O2	C3	H8	109.020
O4	C3	H8	125.663	H5	C1	H6	111.156
H5	C1	H7	111.156	H6	C1	H7	109.414

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

using model chemistry: B3LYP/LANL2DZ

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	-0.452
2	O	-0.273
3	C	0.075
4	O	-0.265
5	H	0.230
6	H	0.235
7	H	0.235
8	H	0.215

	x	y	z	Total
	1.180	1.662	0.000	2.039
CHELPG
AIM
ESP

	x	y	z
x	4.580	0.472	0.000
y	0.472	4.445	0.000
z	0.000	0.000	2.639

<r²>	74.582
(<r²>)^1/2	8.636

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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