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	hartrees
Energy at 0K	-229.062671
Energy at 298.15K	-229.067532
Nuclear repulsion energy	122.629451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3046	11.54
2	A'	3057	2940	15.07
3	A'	3038	2921	63.63
4	A'	1819	1749	292.95
5	A'	1492	1435	10.69
6	A'	1463	1407	5.88
7	A'	1395	1341	1.17
8	A'	1239	1192	237.91
9	A'	1186	1140	67.01
10	A'	953	916	22.64
11	A'	780	750	8.22
12	A'	298	287	13.99
13	A"	3133	3013	16.78
14	A"	1479	1422	9.98
15	A"	1173	1128	0.98
16	A"	1043	1003	0.00
17	A"	347	334	24.83
18	A"	115	111	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	0.411	0.000
O2	0.000	0.869	0.000
C3	-0.927	-0.091	0.000
O4	-0.718	-1.271	0.000
H5	1.972	1.307	0.000
H6	1.557	-0.190	0.887
H7	1.557	-0.190	-0.887
H8	-1.923	0.373	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4323	2.3386	2.6710	1.0864	1.0897	1.0897	3.2805
O2	1.4323		1.3342	2.2567	2.0197	2.0813	2.0813	1.9860
C3	2.3386	1.3342		1.1981	3.2180	2.6393	2.6393	1.0987
O4	2.6710	2.2567	1.1981		3.7253	2.6701	2.6701	2.0378
H5	1.0864	2.0197	3.2180	3.7253		1.7887	1.7887	4.0051
H6	1.0897	2.0813	2.6393	2.6701	1.7887		1.7736	3.6351
H7	1.0897	2.0813	2.6393	2.6701	1.7887	1.7736		3.6351
H8	3.2805	1.9860	1.0987	2.0378	4.0051	3.6351	3.6351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.365	O2	C1	H5	105.796
O2	C1	H6	110.488	O2	C1	H7	110.488
O2	C3	O4	125.952	O2	C3	H8	109.051
O4	C3	H8	124.998	H5	C1	H6	110.559
H5	C1	H7	110.559	H6	C1	H7	108.932

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

using model chemistry: B3PW91/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	-0.079
2	O	-0.199
3	C	0.240
4	O	-0.308
5	H	0.101
6	H	0.091
7	H	0.091
8	H	0.062

	x	y	z	Total
	0.948	1.653	0.000	1.905
CHELPG
AIM
ESP

<r²>	70.877
(<r²>)^1/2	8.419

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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