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	hartrees
Energy at 0K	-229.082027
Energy at 298.15K	-229.086868
Nuclear repulsion energy	122.308551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3054	13.48
2	A'	3055	2948	15.36
3	A'	3034	2928	64.93
4	A'	1826	1762	255.41
5	A'	1496	1444	9.62
6	A'	1469	1418	3.77
7	A'	1405	1356	1.35
8	A'	1234	1191	204.93
9	A'	1187	1146	90.46
10	A'	944	911	19.52
11	A'	777	750	7.81
12	A'	299	289	13.45
13	A"	3131	3021	17.91
14	A"	1483	1431	6.99
15	A"	1179	1138	1.28
16	A"	1047	1010	0.33
17	A"	347	334	22.65
18	A"	110	106	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.361	0.410	0.000
O2	0.000	0.872	0.000
C3	-0.930	-0.092	0.000
O4	-0.720	-1.273	0.000
H5	1.978	1.308	0.000
H6	1.560	-0.193	0.889
H7	1.560	-0.193	-0.889
H8	-1.925	0.379	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4368	2.3449	2.6765	1.0895	1.0927	1.0927	3.2859
O2	1.4368		1.3391	2.2628	2.0252	2.0877	2.0877	1.9872
C3	2.3449	1.3391		1.2001	3.2270	2.6457	2.6457	1.1008
O4	2.6765	2.2628	1.2001		3.7339	2.6748	2.6748	2.0449
H5	1.0895	2.0252	3.2270	3.7339		1.7943	1.7943	4.0119
H6	1.0927	2.0877	2.6457	2.6748	1.7943		1.7772	3.6419
H7	1.0927	2.0877	2.6457	2.6748	1.7943	1.7772		3.6419
H8	3.2859	1.9872	1.1008	2.0449	4.0119	3.6419	3.6419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.240	O2	C1	H5	105.753
O2	C1	H6	110.510	O2	C1	H7	110.510
O2	C3	O4	125.949	O2	C3	H8	108.675
O4	C3	H8	125.375	H5	C1	H6	110.615
H5	C1	H7	110.615	H6	C1	H7	108.823

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.236
2	O	-0.190
3	C	0.188
4	O	-0.302
5	H	0.138
6	H	0.145
7	H	0.145
8	H	0.111

	x	y	z	Total
	0.929	1.552	0.000	1.809
CHELPG
AIM
ESP

	x	y	z
x	5.089	0.350	0.000
y	0.350	4.450	0.000
z	0.000	0.000	3.115

<r²>	70.991
(<r²>)^1/2	8.426

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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