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	hartrees
Energy at 0K	-226.939109
Energy at 298.15K	-226.943873
HF Energy	-226.508772
Nuclear repulsion energy	119.339939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3082	11.92
2	A'	3124	2982	51.46
3	A'	3108	2967	22.28
4	A'	1678	1602	138.84
5	A'	1601	1528	7.52
6	A'	1517	1448	10.61
7	A'	1439	1373	1.81
8	A'	1208	1153	63.38
9	A'	1160	1107	239.44
10	A'	897	856	10.03
11	A'	755	721	10.74
12	A'	289	276	15.34
13	A"	3181	3036	22.21
14	A"	1589	1517	6.73
15	A"	1192	1138	0.75
16	A"	1054	1006	0.11
17	A"	331	316	32.53
18	A"	92	88	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.400	0.392	0.000
O2	0.000	0.910	0.000
C3	-0.965	-0.084	0.000
O4	-0.731	-1.298	0.000
H5	2.018	1.288	0.000
H6	1.583	-0.215	0.889
H7	1.583	-0.215	-0.889
H8	-1.948	0.392	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4922	2.4118	2.7193	1.0878	1.0922	1.0922	3.3479
O2	1.4922		1.3846	2.3250	2.0529	2.1356	2.1356	2.0159
C3	2.4118	1.3846		1.2363	3.2825	2.7016	2.7016	1.0922
O4	2.7193	2.3250	1.2363		3.7732	2.7050	2.7050	2.0821
H5	1.0878	2.0529	3.2825	3.7732		1.7989	1.7989	4.0659
H6	1.0922	2.1356	2.7016	2.7050	1.7989		1.7785	3.6915
H7	1.0922	2.1356	2.7016	2.7050	1.7989	1.7785		3.6915
H8	3.3479	2.0159	1.0922	2.0821	4.0659	3.6915	3.6915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.885	O2	C1	H5	104.348
O2	C1	H6	110.492	O2	C1	H7	110.492
O2	C3	O4	124.927	O2	C3	H8	108.383
O4	C3	H8	126.690	H5	C1	H6	111.223
H5	C1	H7	111.223	H6	C1	H7	109.013

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.071
2	O	-0.393
3	C	0.653
4	O	-0.444
5	H	-0.039
6	H	0.082
7	H	0.106
8	H	0.106

	x	y	z
x	4.798	-1.206	0.000
y	-1.206	4.068	0.000
z	0.000	0.000	2.301

<r²>	86.175
(<r²>)^1/2	9.283

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

using model chemistry: MP2/3-21G

States and conformations

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