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	hartrees
Energy at 0K	-227.851295
Energy at 298.15K	-227.856359
Nuclear repulsion energy	123.954547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	3008	26.29
2	A'	3243	2946	60.32
3	A'	3206	2913	35.53
4	A'	1990	1808	413.87
5	A'	1624	1475	11.47
6	A'	1606	1459	3.55
7	A'	1533	1392	4.72
8	A'	1377	1251	391.27
9	A'	1311	1191	85.44
10	A'	1030	936	34.95
11	A'	852	774	11.34
12	A'	326	297	17.48
13	A"	3283	2982	34.05
14	A"	1613	1466	7.76
15	A"	1288	1170	3.29
16	A"	1187	1078	3.83
17	A"	345	314	38.35
18	A"	160	145	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.354	0.420	0.000
O2	0.000	0.844	0.000
C3	-0.921	-0.095	0.000
O4	-0.721	-1.255	0.000
H5	1.945	1.322	0.000
H6	1.566	-0.169	0.882
H7	1.566	-0.169	-0.882
H8	-1.909	0.357	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4188	2.3326	2.6665	1.0787	1.0817	1.0817	3.2642
O2	1.4188		1.3147	2.2189	2.0032	2.0629	2.0629	1.9705
C3	2.3326	1.3147		1.1778	3.1973	2.6398	2.6398	1.0865
O4	2.6665	2.2189	1.1778		3.7080	2.6806	2.6806	2.0028
H5	1.0787	2.0032	3.1973	3.7080		1.7738	1.7738	3.9737
H6	1.0817	2.0629	2.6398	2.6806	1.7738		1.7643	3.6239
H7	1.0817	2.0629	2.6398	2.6806	1.7738	1.7643		3.6239
H8	3.2642	1.9705	1.0865	2.0028	3.9737	3.6239	3.6239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	117.103	O2	C1	H5	105.852
O2	C1	H6	110.456	O2	C1	H7	110.456
O2	C3	O4	125.722	O2	C3	H8	109.936
O4	C3	H8	124.342	H5	C1	H6	110.382
H5	C1	H7	110.382	H6	C1	H7	109.278

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

using model chemistry: HF/6-311G**

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	-0.007
2	O	-0.410
3	C	0.444
4	O	-0.437
5	H	0.105
6	H	0.105
7	H	0.105
8	H	0.095

	x	y	z	Total
	0.872	1.783	0.000	1.985
CHELPG
AIM
ESP

	x	y	z
x	4.277	0.206	0.000
y	0.206	4.138	0.000
z	0.000	0.000	2.852

<r²>	70.084
(<r²>)^1/2	8.372

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

using model chemistry: HF/6-311G**

States and conformations

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