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	hartrees
Energy at 0K	-229.076646
Energy at 298.15K	-229.081542
HF Energy	-229.076646
Nuclear repulsion energy	122.863451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3041	12.30
2	A'	3071	2935	3.08
3	A'	3066	2931	72.90
4	A'	1842	1761	309.57
5	A'	1495	1429	11.87
6	A'	1475	1410	5.89
7	A'	1421	1358	1.58
8	A'	1267	1211	278.63
9	A'	1198	1145	48.75
10	A'	967	924	24.11
11	A'	789	754	8.64
12	A'	310	297	14.38
13	A"	3149	3011	17.43
14	A"	1498	1433	10.14
15	A"	1181	1129	1.24
16	A"	1041	996	0.06
17	A"	334	319	25.75
18	A"	129	124	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.356	0.418	0.000
O2	0.000	0.861	0.000
C3	-0.924	-0.093	0.000
O4	-0.721	-1.271	0.000
H5	1.963	1.318	0.000
H6	1.564	-0.179	0.886
H7	1.564	-0.179	-0.886
H8	-1.919	0.370	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4267	2.3366	2.6767	1.0854	1.0889	1.0889	3.2755
O2	1.4267		1.3278	2.2502	2.0152	2.0772	2.0772	1.9807
C3	2.3366	1.3278		1.1955	3.2129	2.6429	2.6429	1.0973
O4	2.6767	2.2502	1.1955		3.7286	2.6830	2.6830	2.0318
H5	1.0854	2.0152	3.2129	3.7286		1.7850	1.7850	3.9957
H6	1.0889	2.0772	2.6429	2.6830	1.7850		1.7730	3.6360
H7	1.0889	2.0772	2.6429	2.6830	1.7850	1.7730		3.6360
H8	3.2755	1.9807	1.0973	2.0318	3.9957	3.6360	3.6360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	116.007	O2	C1	H5	105.884
O2	C1	H6	110.607	O2	C1	H7	110.607
O2	C3	O4	126.112	O2	C3	H8	109.154
O4	C3	H8	124.733	H5	C1	H6	110.361
H5	C1	H7	110.361	H6	C1	H7	109.000

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

using model chemistry: wB97X-D/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	-0.049
2	O	-0.209
3	C	0.249
4	O	-0.316
5	H	0.092
6	H	0.083
7	H	0.083
8	H	0.067

	x	y	z	Total
	0.927	1.688	0.000	1.926
CHELPG
AIM
ESP

	x	y	z
x	5.264	0.309	0.000
y	0.309	4.829	0.000
z	0.000	0.000	3.435

<r²>	70.681
(<r²>)^1/2	8.407

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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