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	hartrees
Energy at 0K	-229.001680
Energy at 298.15K	-229.006427
HF Energy	-229.001680
Nuclear repulsion energy	120.559044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3080	16.52
2	A'	2998	2973	18.54
3	A'	2967	2943	75.84
4	A'	1749	1735	228.73
5	A'	1484	1472	7.98
6	A'	1440	1428	3.19
7	A'	1370	1359	1.33
8	A'	1182	1172	77.14
9	A'	1133	1124	188.63
10	A'	888	881	17.96
11	A'	747	741	6.96
12	A'	288	286	12.77
13	A"	3068	3043	22.98
14	A"	1473	1461	6.01
15	A"	1143	1134	0.78
16	A"	982	974	0.06
17	A"	344	341	21.85
18	A"	107	106	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.383	0.441	0.000
O2	0.000	0.872	0.000
C3	-0.936	-0.102	0.000
O4	-0.742	-1.303	0.000
H5	1.985	1.358	0.000
H6	1.606	-0.161	0.894
H7	1.606	-0.161	-0.894
H8	-1.938	0.377	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4483	2.3809	2.7487	1.0973	1.1008	1.1008	3.3212
O2	1.4483		1.3509	2.2983	2.0432	2.1085	2.1085	2.0005
C3	2.3809	1.3509		1.2162	3.2650	2.6948	2.6948	1.1109
O4	2.7487	2.2983	1.2162		3.8102	2.7600	2.7600	2.0616
H5	1.0973	2.0432	3.2650	3.8102		1.8031	1.8031	4.0436
H6	1.1008	2.1085	2.6948	2.7600	1.8031		1.7889	3.6942
H7	1.1008	2.1085	2.6948	2.7600	1.8031	1.7889		3.6942
H8	3.3212	2.0005	1.1109	2.0616	4.0436	3.6942	3.6942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	116.506	O2	C1	H5	105.940
O2	C1	H6	110.877	O2	C1	H7	110.877
O2	C3	O4	127.016	O2	C3	H8	108.313
O4	C3	H8	124.671	H5	C1	H6	110.224
H5	C1	H7	110.224	H6	C1	H7	108.687

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

using model chemistry: BLYP/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	-0.206
2	O	-0.360
3	C	0.353
4	O	-0.388
5	H	0.155
6	H	0.163
7	H	0.163
8	H	0.119

	x	y	z	Total
	1.035	1.479	0.000	1.805
CHELPG
AIM
ESP

	x	y	z
x	5.069	0.393	0.000
y	0.393	4.466	0.000
z	0.000	0.000	2.838

<r²>	72.713
(<r²>)^1/2	8.527

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

using model chemistry: BLYP/6-31G*

States and conformations

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