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	hartrees
Energy at 0K	-227.560088
Energy at 298.15K	-227.564863
HF Energy	-227.560088
Nuclear repulsion energy	120.722948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3096	8.72
2	A'	3106	2992	46.00
3	A'	3090	2976	21.90
4	A'	1768	1703	186.09
5	A'	1561	1504	11.80
6	A'	1489	1435	8.45
7	A'	1405	1354	2.39
8	A'	1207	1163	180.06
9	A'	1172	1129	83.88
10	A'	925	891	11.23
11	A'	768	739	10.29
12	A'	291	281	17.69
13	A"	3165	3049	17.09
14	A"	1547	1490	12.82
15	A"	1171	1128	0.10
16	A"	1057	1018	0.19
17	A"	345	333	34.04
18	A"	83	80	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.383	0.391	0.000
O2	0.000	0.893	0.000
C3	-0.953	-0.082	0.000
O4	-0.723	-1.280	0.000
H5	2.004	1.285	0.000
H6	1.568	-0.218	0.888
H7	1.568	-0.218	-0.888
H8	-1.937	0.396	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4711	2.3836	2.6882	1.0882	1.0929	1.0929	3.3195
O2	1.4711		1.3637	2.2899	2.0422	2.1169	2.1169	1.9994
C3	2.3836	1.3637		1.2196	3.2580	2.6764	2.6764	1.0936
O4	2.6882	2.2899	1.2196		3.7434	2.6765	2.6765	2.0693
H5	1.0882	2.0422	3.2580	3.7434		1.7992	1.7992	4.0398
H6	1.0929	2.1169	2.6764	2.6765	1.7992		1.7766	3.6671
H7	1.0929	2.1169	2.6764	2.6765	1.7992	1.7766		3.6671
H8	3.3195	1.9994	1.0936	2.0693	4.0398	3.6671	3.6671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.406	O2	C1	H5	104.882
O2	C1	H6	110.439	O2	C1	H7	110.439
O2	C3	O4	124.763	O2	C3	H8	108.410
O4	C3	H8	126.827	H5	C1	H6	111.160
H5	C1	H7	111.160	H6	C1	H7	108.736

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

using model chemistry: HSEh1PBE/3-21G

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	-0.412
2	O	-0.499
3	C	0.435
4	O	-0.470
5	H	0.240
6	H	0.240
7	H	0.240
8	H	0.227

	x	y	z	Total
	1.002	1.274	0.000	1.620
CHELPG
AIM
ESP

	x	y	z
x	4.409	0.325	0.000
y	0.325	3.897	0.000
z	0.000	0.000	2.338

<r²>	72.194
(<r²>)^1/2	8.497

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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