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	hartrees
Energy at 0K	-228.993003
Energy at 298.15K	-228.997851
Nuclear repulsion energy	122.651656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3056	12.16
2	A'	3061	2943	14.23
3	A'	3042	2925	66.11
4	A'	1841	1770	259.06
5	A'	1491	1434	10.46
6	A'	1464	1407	5.71
7	A'	1402	1348	1.19
8	A'	1245	1197	237.74
9	A'	1190	1144	47.93
10	A'	964	926	19.59
11	A'	781	750	8.20
12	A'	299	288	13.89
13	A"	3144	3023	16.30
14	A"	1478	1421	8.22
15	A"	1177	1131	0.96
16	A"	1047	1007	0.20
17	A"	351	337	22.81
18	A"	108	104	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.352	0.407	0.000
O2	0.000	0.872	0.000
C3	-0.926	-0.090	0.000
O4	-0.714	-1.270	0.000
H5	1.975	1.301	0.000
H6	1.550	-0.199	0.888
H7	1.550	-0.199	-0.888
H8	-1.923	0.378	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4303	2.3317	2.6608	1.0899	1.0930	1.0930	3.2754
O2	1.4303		1.3352	2.2581	2.0212	2.0830	2.0830	1.9854
C3	2.3317	1.3352		1.1991	3.2172	2.6329	2.6329	1.1015
O4	2.6608	2.2581	1.1991		3.7203	2.6577	2.6577	2.0443
H5	1.0899	2.0212	3.2172	3.7203		1.7940	1.7940	4.0059
H6	1.0930	2.0830	2.6329	2.6577	1.7940		1.7769	3.6311
H7	1.0930	2.0830	2.6329	2.6577	1.7940	1.7769		3.6311
H8	3.2754	1.9854	1.1015	2.0443	4.0059	3.6311	3.6311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.899	O2	C1	H5	105.855
O2	C1	H6	110.574	O2	C1	H7	110.574
O2	C3	O4	125.916	O2	C3	H8	108.748
O4	C3	H8	125.336	H5	C1	H6	110.541
H5	C1	H7	110.541	H6	C1	H7	108.746

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

using model chemistry: B3PW91/6-31G(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	-0.291
2	O	-0.213
3	C	0.197
4	O	-0.318
5	H	0.160
6	H	0.166
7	H	0.166
8	H	0.132

	x	y	z	Total
	0.918	1.562	0.000	1.811
CHELPG
AIM
ESP

	x	y	z
x	5.066	0.346	0.000
y	0.346	4.452	0.000
z	0.000	0.000	3.134

<r²>	70.476
(<r²>)^1/2	8.395

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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