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	hartrees
Energy at 0K	-229.080706
Energy at 298.15K	-229.085560
Nuclear repulsion energy	121.722265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3064	11.41
2	A'	3075	2960	31.27
3	A'	3068	2953	42.14
4	A'	1797	1730	341.49
5	A'	1500	1444	10.93
6	A'	1470	1415	4.10
7	A'	1398	1346	1.32
8	A'	1237	1191	231.73
9	A'	1184	1140	93.58
10	A'	930	895	26.61
11	A'	771	743	7.74
12	A'	295	284	14.96
13	A"	3149	3031	16.63
14	A"	1490	1435	9.80
15	A"	1174	1130	1.23
16	A"	1033	995	0.00
17	A"	346	334	30.05
18	A"	128	123	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.372	0.418	0.000
O2	0.000	0.870	0.000
C3	-0.936	-0.092	0.000
O4	-0.726	-1.282	0.000
H5	1.975	1.325	0.000
H6	1.573	-0.181	0.891
H7	1.573	-0.181	-0.891
H8	-1.933	0.371	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4448	2.3639	2.7009	1.0890	1.0923	1.0923	3.3056
O2	1.4448		1.3421	2.2718	2.0268	2.0909	2.0909	1.9963
C3	2.3639	1.3421		1.2092	3.2376	2.6636	2.6636	1.0992
O4	2.7009	2.2718	1.2092		3.7544	2.7001	2.7001	2.0474
H5	1.0890	2.0268	3.2376	3.7544		1.7957	1.7957	4.0228
H6	1.0923	2.0909	2.6636	2.7001	1.7957		1.7825	3.6588
H7	1.0923	2.0909	2.6636	2.7001	1.7957	1.7825		3.6588
H8	3.3056	1.9963	1.0992	2.0474	4.0228	3.6588	3.6588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.984	O2	C1	H5	105.376
O2	C1	H6	110.220	O2	C1	H7	110.220
O2	C3	O4	125.780	O2	C3	H8	109.306
O4	C3	H8	124.914	H5	C1	H6	110.809
H5	C1	H7	110.809	H6	C1	H7	109.356

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.217
2	O	-0.283
3	C	0.335
4	O	-0.452
5	H	0.157
6	H	0.167
7	H	0.167
8	H	0.126

	x	y	z	Total
	1.055	1.705	0.000	2.005
CHELPG
AIM
ESP

	x	y	z
x	5.333	0.382	0.001
y	0.382	5.212	0.001
z	0.001	0.001	3.458

<r²>	72.181
(<r²>)^1/2	8.496

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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