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	hartrees
Energy at 0K	-226.514275
Energy at 298.15K	-226.519209
Nuclear repulsion energy	121.801379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3346	3030	15.61
2	A'	3310	2998	51.25
3	A'	3238	2933	19.38
4	A'	1914	1734	271.90
5	A'	1680	1521	9.10
6	A'	1622	1469	5.02
7	A'	1538	1393	6.49
8	A'	1330	1205	311.38
9	A'	1287	1166	124.85
10	A'	983	891	18.95
11	A'	827	749	17.40
12	A'	299	271	21.58
13	A"	3306	2994	25.77
14	A"	1669	1512	8.11
15	A"	1278	1157	1.46
16	A"	1183	1071	3.18
17	A"	331	300	53.45
18	A"	125	113	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.391	0.426	0.000
O2	0.000	0.855	0.000
C3	-0.951	-0.095	0.000
O4	-0.735	-1.275	0.000
H5	1.967	1.335	0.000
H6	1.601	-0.162	0.880
H7	1.601	-0.162	-0.880
H8	-1.925	0.363	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4554	2.3992	2.7235	1.0756	1.0794	1.0794	3.3164
O2	1.4554		1.3436	2.2532	2.0249	2.0907	2.0907	1.9867
C3	2.3992	1.3436		1.2001	3.2494	2.7000	2.7000	1.0757
O4	2.7235	2.2532	1.2001		3.7571	2.7332	2.7332	2.0240
H5	1.0756	2.0249	3.2494	3.7571		1.7749	1.7749	4.0116
H6	1.0794	2.0907	2.7000	2.7332	1.7749		1.7600	3.6714
H7	1.0794	2.0907	2.7000	2.7332	1.7749	1.7600		3.6714
H8	3.3164	1.9867	1.0757	2.0240	4.0116	3.6714	3.6714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	117.948	O2	C1	H5	105.282
O2	C1	H6	110.254	O2	C1	H7	110.254
O2	C3	O4	124.599	O2	C3	H8	109.913
O4	C3	H8	125.488	H5	C1	H6	110.892
H5	C1	H7	110.892	H6	C1	H7	109.222

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

using model chemistry: HF/3-21G

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	CHELPG
1	C	-0.286	0.129
2	O	-0.688	-0.574
3	C	0.648	0.909
4	O	-0.586	-0.618
5	H	0.230	0.062
6	H	0.223	0.070
7	H	0.223	0.070
8	H	0.236	-0.047

	x	y	z	Total
	0.945	1.523	0.000	1.792
CHELPG	0.995	1.488	0.000	1.790
AIM
ESP	0.989	1.488	0.000	1.787

	x	y	z
x	3.855	0.247	0.000
y	0.247	3.724	0.000
z	0.000	0.000	2.233

<r²>	72.207
(<r²>)^1/2	8.497

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

using model chemistry: HF/3-21G

States and conformations

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