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	hartrees
Energy at 0K	-228.915190
Energy at 298.15K	-228.920079
HF Energy	-228.915190
Nuclear repulsion energy	122.919006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3056	11.27
2	A'	3067	2948	13.46
3	A'	3051	2932	64.36
4	A'	1834	1763	295.41
5	A'	1495	1437	11.20
6	A'	1466	1409	7.11
7	A'	1399	1344	1.12
8	A'	1253	1204	256.75
9	A'	1192	1146	49.89
10	A'	966	929	23.22
11	A'	786	756	8.37
12	A'	304	292	14.32
13	A"	3144	3022	16.52
14	A"	1481	1423	10.53
15	A"	1178	1132	0.95
16	A"	1050	1010	0.01
17	A"	350	336	24.97
18	A"	121	117	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.352	0.406	0.000
O2	0.000	0.868	0.000
C3	-0.925	-0.089	0.000
O4	-0.714	-1.266	0.000
H5	1.971	1.299	0.000
H6	1.549	-0.196	0.886
H7	1.549	-0.196	-0.886
H8	-1.922	0.372	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4286	2.3299	2.6581	1.0862	1.0897	1.0897	3.2737
O2	1.4286		1.3309	2.2509	2.0173	2.0780	2.0780	1.9846
C3	2.3299	1.3309		1.1963	3.2110	2.6299	2.6299	1.0985
O4	2.6581	2.2509	1.1963		3.7134	2.6554	2.6554	2.0358
H5	1.0862	2.0173	3.2110	3.7134		1.7886	1.7886	4.0012
H6	1.0897	2.0780	2.6299	2.6554	1.7886		1.7724	3.6269
H7	1.0897	2.0780	2.6299	2.6554	1.7886	1.7724		3.6269
H8	3.2737	1.9846	1.0985	2.0358	4.0012	3.6269	3.6269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.151	O2	C1	H5	105.872
O2	C1	H6	110.489	O2	C1	H7	110.489
O2	C3	O4	125.834	O2	C3	H8	109.183
O4	C3	H8	124.983	H5	C1	H6	110.575
H5	C1	H7	110.575	H6	C1	H7	108.828

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

using model chemistry: HSEh1PBE/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	-0.102
2	O	-0.191
3	C	0.229
4	O	-0.306
5	H	0.109
6	H	0.096
7	H	0.096
8	H	0.068

	x	y	z	Total
	0.923	1.651	0.000	1.891
CHELPG
AIM
ESP

	x	y	z
x	5.353	0.306	0.000
y	0.306	4.820	0.000
z	0.000	0.000	3.441

<r²>	70.561
(<r²>)^1/2	8.400

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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