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	hartrees
Energy at 0K	-229.000063
Energy at 298.15K	-229.004958
Nuclear repulsion energy	122.661715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3055	13.27
2	A'	3108	2947	27.82
3	A'	3102	2942	56.28
4	A'	1868	1771	279.87
5	A'	1530	1450	10.70
6	A'	1497	1419	4.88
7	A'	1424	1350	1.77
8	A'	1278	1212	268.64
9	A'	1211	1149	37.33
10	A'	983	932	22.68
11	A'	791	750	9.22
12	A'	304	288	15.26
13	A"	3187	3022	18.20
14	A"	1521	1442	8.41
15	A"	1195	1133	0.89
16	A"	1051	996	0.43
17	A"	355	337	27.19
18	A"	128	122	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.351	0.407	0.000
O2	0.000	0.872	0.000
C3	-0.926	-0.088	0.000
O4	-0.712	-1.272	0.000
H5	1.971	1.302	0.000
H6	1.548	-0.196	0.889
H7	1.548	-0.196	-0.889
H8	-1.923	0.373	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4290	2.3301	2.6599	1.0883	1.0917	1.0917	3.2744
O2	1.4290		1.3341	2.2592	2.0170	2.0801	2.0801	1.9869
C3	2.3301	1.3341		1.2025	3.2127	2.6305	2.6305	1.0988
O4	2.6599	2.2592	1.2025		3.7176	2.6560	2.6560	2.0421
H5	1.0883	2.0170	3.2127	3.7176		1.7920	1.7920	4.0031
H6	1.0917	2.0801	2.6305	2.6560	1.7920		1.7770	3.6277
H7	1.0917	2.0801	2.6305	2.6560	1.7920	1.7770		3.6277
H8	3.2744	1.9869	1.0988	2.0421	4.0031	3.6277	3.6277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.933	O2	C1	H5	105.701
O2	C1	H6	110.503	O2	C1	H7	110.503
O2	C3	O4	125.836	O2	C3	H8	109.127
O4	C3	H8	125.037	H5	C1	H6	110.577
H5	C1	H7	110.577	H6	C1	H7	108.957

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

using model chemistry: mPW1PW91/6-31G*

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	-0.296
2	O	-0.413
3	C	0.381
4	O	-0.429
5	H	0.195
6	H	0.198
7	H	0.198
8	H	0.166

	x	y	z	Total
	0.955	1.572	0.000	1.840
CHELPG
AIM
ESP

<r²>	70.496
(<r²>)^1/2	8.396

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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