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	hartrees
Energy at 0K	-227.708463
Energy at 298.15K	-227.713203
Nuclear repulsion energy	120.385611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3076	9.74
2	A'	3086	2967	41.24
3	A'	3077	2958	30.39
4	A'	1750	1682	182.58
5	A'	1557	1496	11.27
6	A'	1484	1426	7.88
7	A'	1399	1345	2.46
8	A'	1195	1148	136.69
9	A'	1162	1117	123.18
10	A'	911	876	10.52
11	A'	759	730	10.01
12	A'	286	274	17.18
13	A"	3151	3029	18.43
14	A"	1543	1483	12.14
15	A"	1164	1119	0.09
16	A"	1048	1007	0.30
17	A"	342	329	33.41
18	A"	76	73	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.389	0.395	0.000
O2	0.000	0.894	0.000
C3	-0.955	-0.085	0.000
O4	-0.728	-1.285	0.000
H5	2.006	1.292	0.000
H6	1.576	-0.212	0.889
H7	1.576	-0.212	-0.889
H8	-1.938	0.397	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4756	2.3925	2.7023	1.0889	1.0934	1.0934	3.3267
O2	1.4756		1.3679	2.2978	2.0450	2.1213	2.1213	2.0009
C3	2.3925	1.3679		1.2217	3.2657	2.6860	2.6860	1.0945
O4	2.7023	2.2978	1.2217		3.7570	2.6923	2.6923	2.0722
H5	1.0889	2.0450	3.2657	3.7570		1.8000	1.8000	4.0443
H6	1.0934	2.1213	2.6860	2.6923	1.8000		1.7788	3.6757
H7	1.0934	2.1213	2.6860	2.6923	1.8000	1.7788		3.6757
H8	3.3267	2.0009	1.0945	2.0722	4.0443	3.6757	3.6757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.521	O2	C1	H5	104.766
O2	C1	H6	110.444	O2	C1	H7	110.444
O2	C3	O4	124.974	O2	C3	H8	108.185
O4	C3	H8	126.840	H5	C1	H6	111.142
H5	C1	H7	111.142	H6	C1	H7	108.870

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

using model chemistry: B3PW91/3-21G

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
1	C	-0.409
2	O	-0.491
3	C	0.425
4	O	-0.466
5	H	0.239
6	H	0.239
7	H	0.239
8	H	0.225

	x	y	z	Total
	1.029	1.277	0.000	1.640
CHELPG
AIM
ESP

<r²>	72.574
(<r²>)^1/2	8.519

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

using model chemistry: B3PW91/3-21G

States and conformations

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