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	hartrees
Energy at 0K	-229.156163
Energy at 298.15K	-229.161027
HF Energy	-229.156163
Nuclear repulsion energy	122.252665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3052	12.93
2	A'	3053	2951	16.06
3	A'	3032	2931	63.85
4	A'	1802	1742	288.84
5	A'	1499	1450	9.80
6	A'	1469	1420	4.43
7	A'	1399	1352	1.35
8	A'	1228	1187	181.46
9	A'	1180	1141	133.70
10	A'	929	898	22.89
11	A'	777	751	7.80
12	A'	299	289	13.82
13	A"	3123	3019	18.39
14	A"	1487	1437	9.13
15	A"	1175	1136	1.26
16	A"	1042	1008	0.02
17	A"	344	332	25.34
18	A"	123	119	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.367	0.414	0.000
O2	0.000	0.868	0.000
C3	-0.932	-0.093	0.000
O4	-0.725	-1.274	0.000
H5	1.974	1.314	0.000
H6	1.568	-0.185	0.887
H7	1.568	-0.185	-0.887
H8	-1.925	0.373	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4407	2.3540	2.6878	1.0851	1.0884	1.0884	3.2927
O2	1.4407		1.3386	2.2616	2.0234	2.0863	2.0863	1.9881
C3	2.3540	1.3386		1.1991	3.2280	2.6535	2.6535	1.0972
O4	2.6878	2.2616	1.1991		3.7386	2.6884	2.6884	2.0378
H5	1.0851	2.0234	3.2280	3.7386		1.7876	1.7876	4.0111
H6	1.0884	2.0863	2.6535	2.6884	1.7876		1.7733	3.6466
H7	1.0884	2.0863	2.6535	2.6884	1.7876	1.7733		3.6466
H8	3.2927	1.9881	1.0972	2.0378	4.0111	3.6466	3.6466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.718	O2	C1	H5	105.607
O2	C1	H6	110.385	O2	C1	H7	110.385
O2	C3	O4	125.952	O2	C3	H8	109.008
O4	C3	H8	125.040	H5	C1	H6	110.666
H5	C1	H7	110.666	H6	C1	H7	109.102

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

using model chemistry: B3LYPultrafine/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	-0.089
2	O	-0.216
3	C	0.241
4	O	-0.308
5	H	0.110
6	H	0.097
7	H	0.097
8	H	0.069

	x	y	z	Total
	0.966	1.646	0.000	1.909
CHELPG
AIM
ESP

	x	y	z
x	5.432	0.320	0.000
y	0.320	4.872	0.001
z	0.000	0.001	3.456

<r²>	71.485
(<r²>)^1/2	8.455

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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