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	hartrees
Energy at 0K	-229.019641
Energy at 298.15K	-229.024436
HF Energy	-229.019641
Nuclear repulsion energy	121.635172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3070	14.22
2	A'	3000	2961	21.85
3	A'	2968	2930	66.75
4	A'	1747	1724	296.90
5	A'	1467	1448	9.09
6	A'	1434	1415	3.95
7	A'	1364	1347	1.15
8	A'	1188	1173	90.75
9	A'	1134	1119	200.04
10	A'	893	881	21.90
11	A'	754	744	6.78
12	A'	293	289	12.80
13	A"	3075	3035	19.72
14	A"	1456	1437	9.10
15	A"	1147	1132	1.10
16	A"	1001	988	0.05
17	A"	342	337	23.36
18	A"	114	113	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.374	0.416	0.000
O2	0.000	0.875	0.000
C3	-0.934	-0.095	0.000
O4	-0.728	-1.282	0.000
H5	1.981	1.320	0.000
H6	1.570	-0.185	0.891
H7	1.570	-0.185	-0.891
H8	-1.931	0.377	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4484	2.3641	2.7023	1.0892	1.0926	1.0926	3.3051
O2	1.4484		1.3467	2.2766	2.0303	2.0936	2.0936	1.9941
C3	2.3641	1.3467		1.2050	3.2407	2.6601	2.6601	1.1028
O4	2.7023	2.2766	1.2050		3.7566	2.6985	2.6985	2.0495
H5	1.0892	2.0303	3.2407	3.7566		1.7967	1.7967	4.0239
H6	1.0926	2.0936	2.6601	2.6985	1.7967		1.7822	3.6565
H7	1.0926	2.0936	2.6601	2.6985	1.7967	1.7822		3.6565
H8	3.3051	1.9941	1.1028	2.0495	4.0239	3.6565	3.6565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.468	O2	C1	H5	105.402
O2	C1	H6	110.174	O2	C1	H7	110.174
O2	C3	O4	126.210	O2	C3	H8	108.581
O4	C3	H8	125.209	H5	C1	H6	110.874
H5	C1	H7	110.874	H6	C1	H7	109.294

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.005
2	O	-0.494
3	C	0.594
4	O	-0.582
5	H	0.115
6	H	0.126
7	H	0.126
8	H	0.109

	x	y	z	Total
	1.029	1.640	0.000	1.936
CHELPG
AIM
ESP

	x	y	z
x	6.116	0.396	0.000
y	0.396	5.562	0.000
z	0.000	0.000	3.946

<r²>	72.141
(<r²>)^1/2	8.494

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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