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	hartrees
Energy at 0K	-228.836861
Energy at 298.15K	-228.841753
HF Energy	-228.633292
Nuclear repulsion energy	121.989049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3065	14.02
2	A'	3119	2961	39.50
3	A'	3112	2954	41.43
4	A'	1818	1725	250.27
5	A'	1545	1466	8.69
6	A'	1505	1428	3.44
7	A'	1425	1353	1.74
8	A'	1257	1194	221.06
9	A'	1209	1147	93.33
10	A'	954	906	22.44
11	A'	780	740	8.48
12	A'	306	290	14.78
13	A"	3196	3034	19.26
14	A"	1536	1458	6.57
15	A"	1199	1138	1.33
16	A"	1043	990	0.38
17	A"	351	333	27.15
18	A"	135	129	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.361	0.419	0.000
O2	0.000	0.872	0.000
C3	-0.928	-0.093	0.000
O4	-0.723	-1.283	0.000
H5	1.972	1.320	0.000
H6	1.567	-0.181	0.888
H7	1.567	-0.181	-0.888
H8	-1.924	0.373	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4349	2.3454	2.6913	1.0881	1.0916	1.0916	3.2854
O2	1.4349		1.3385	2.2738	2.0221	2.0866	2.0866	1.9874
C3	2.3454	1.3385		1.2083	3.2252	2.6495	2.6495	1.0997
O4	2.6913	2.2738	1.2083		3.7468	2.6923	2.6923	2.0460
H5	1.0881	2.0221	3.2252	3.7468		1.7902	1.7902	4.0090
H6	1.0916	2.0866	2.6495	2.6923	1.7902		1.7769	3.6443
H7	1.0916	2.0866	2.6495	2.6923	1.7902	1.7769		3.6443
H8	3.2854	1.9874	1.0997	2.0460	4.0090	3.6443	3.6443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.454	O2	C1	H5	105.720
O2	C1	H6	110.627	O2	C1	H7	110.627
O2	C3	O4	126.381	O2	C3	H8	108.808
O4	C3	H8	124.811	H5	C1	H6	110.440
H5	C1	H7	110.440	H6	C1	H7	108.967

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

using model chemistry: B2PLYP/6-31G*

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	-0.231
2	O	-0.425
3	C	0.385
4	O	-0.418
5	H	0.177
6	H	0.180
7	H	0.180
8	H	0.152

	x	y	z	Total
	0.965	1.516	0.000	1.797
CHELPG
AIM
ESP

	x	y	z
x	4.667	0.350	0.000
y	0.350	4.324	0.000
z	0.000	0.000	2.759

<r²>	71.217
(<r²>)^1/2	8.439

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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