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	hartrees
Energy at 0K	-227.882750
Energy at 298.15K	-227.887793
HF Energy	-227.882750
Nuclear repulsion energy	124.021338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	2982	21.84
2	A'	3231	2923	49.08
3	A'	3201	2895	36.58
4	A'	1965	1778	422.87
5	A'	1621	1466	12.25
6	A'	1604	1451	4.48
7	A'	1531	1385	4.38
8	A'	1376	1244	376.42
9	A'	1308	1184	85.08
10	A'	1025	928	33.13
11	A'	846	766	10.28
12	A'	323	292	17.05
13	A"	3274	2962	26.41
14	A"	1612	1458	8.43
15	A"	1287	1165	3.15
16	A"	1187	1073	1.78
17	A"	342	309	34.34
18	A"	159	144	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.354	0.423	0.000
O2	0.000	0.841	0.000
C3	-0.920	-0.094	0.000
O4	-0.722	-1.256	0.000
H5	1.942	1.325	0.000
H6	1.567	-0.164	0.881
H7	1.567	-0.164	-0.881
H8	-1.908	0.353	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4176	2.3321	2.6703	1.0771	1.0795	1.0795	3.2634
O2	1.4176		1.3120	2.2182	2.0016	2.0598	2.0598	1.9698
C3	2.3321	1.3120		1.1785	3.1947	2.6392	2.6392	1.0850
O4	2.6703	2.2182	1.1785		3.7097	2.6849	2.6849	1.9990
H5	1.0771	2.0016	3.1947	3.7097		1.7706	1.7706	3.9713
H6	1.0795	2.0598	2.6392	2.6849	1.7706		1.7613	3.6225
H7	1.0795	2.0598	2.6392	2.6849	1.7706	1.7613		3.6225
H8	3.2634	1.9698	1.0850	1.9990	3.9713	3.6225	3.6225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	117.339	O2	C1	H5	105.900
O2	C1	H6	110.423	O2	C1	H7	110.423
O2	C3	O4	125.835	O2	C3	H8	110.165
O4	C3	H8	124.000	H5	C1	H6	110.369
H5	C1	H7	110.369	H6	C1	H7	109.321

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

using model chemistry: HF/daug-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	-1.261
2	O	-0.913
3	C	-0.098
4	O	-1.189
5	H	0.619
6	H	0.711
7	H	0.711
8	H	1.420

	x	y	z	Total
	0.876	1.899	0.000	2.091
CHELPG
AIM
ESP

	x	y	z
x	5.115	0.257	0.000
y	0.257	4.818	0.000
z	0.000	0.000	3.634

<r²>	70.214
(<r²>)^1/2	8.379

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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