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	hartrees
Energy at 0K	-229.052291
Energy at 298.15K	-229.057197
HF Energy	-229.052291
Nuclear repulsion energy	122.746304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3045	14.55
2	A'	3069	2935	14.72
3	A'	3065	2931	68.83
4	A'	1853	1772	310.36
5	A'	1497	1432	12.54
6	A'	1477	1413	6.27
7	A'	1418	1356	1.47
8	A'	1267	1211	281.11
9	A'	1199	1147	51.99
10	A'	968	926	25.89
11	A'	793	759	9.04
12	A'	314	300	15.01
13	A"	3147	3010	21.98
14	A"	1496	1431	11.05
15	A"	1182	1131	1.04
16	A"	1046	1001	0.20
17	A"	342	327	28.73
18	A"	128	123	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	0.415	0.000
O2	0.000	0.862	0.000
C3	-0.926	-0.092	0.000
O4	-0.720	-1.270	0.000
H5	1.965	1.316	0.000
H6	1.564	-0.184	0.889
H7	1.564	-0.184	-0.889
H8	-1.921	0.374	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4284	2.3377	2.6737	1.0875	1.0915	1.0915	3.2781
O2	1.4284		1.3292	2.2503	2.0168	2.0809	2.0809	1.9823
C3	2.3377	1.3292		1.1961	3.2153	2.6451	2.6451	1.0994
O4	2.6737	2.2503	1.1961		3.7276	2.6802	2.6802	2.0366
H5	1.0875	2.0168	3.2153	3.7276		1.7892	1.7892	3.9988
H6	1.0915	2.0809	2.6451	2.6802	1.7892		1.7774	3.6399
H7	1.0915	2.0809	2.6451	2.6802	1.7892	1.7774		3.6399
H8	3.2781	1.9823	1.0994	2.0366	3.9988	3.6399	3.6399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.889	O2	C1	H5	105.776
O2	C1	H6	110.628	O2	C1	H7	110.628
O2	C3	O4	125.940	O2	C3	H8	109.052
O4	C3	H8	125.008	H5	C1	H6	110.388
H5	C1	H7	110.388	H6	C1	H7	109.008

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

using model chemistry: wB97X-D/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	-0.153
2	O	-0.293
3	C	0.274
4	O	-0.339
5	H	0.133
6	H	0.135
7	H	0.135
8	H	0.109

	x	y	z	Total
	0.935	1.600	0.000	1.854
CHELPG
AIM
ESP

	x	y	z
x	4.808	0.287	0.000
y	0.287	4.457	0.000
z	0.000	0.000	3.033

<r²>	70.699
(<r²>)^1/2	8.408

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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