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	hartrees
Energy at 0K	-228.892543
Energy at 298.15K	-228.897317
Nuclear repulsion energy	121.524612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3075	11.07
2	A'	2985	2964	17.42
3	A'	2948	2928	64.78
4	A'	1749	1737	252.38
5	A'	1445	1435	9.28
6	A'	1408	1398	5.59
7	A'	1341	1332	0.87
8	A'	1174	1166	133.58
9	A'	1130	1122	123.68
10	A'	907	901	19.14
11	A'	751	746	6.85
12	A'	290	288	12.78
13	A"	3057	3036	16.81
14	A"	1429	1419	9.90
15	A"	1129	1121	0.70
16	A"	986	979	0.14
17	A"	346	344	21.65
18	A"	104	103	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.367	0.408	0.000
O2	0.000	0.883	0.000
C3	-0.934	-0.091	0.000
O4	-0.721	-1.282	0.000
H5	1.990	1.307	0.000
H6	1.560	-0.200	0.893
H7	1.560	-0.200	-0.893
H8	-1.935	0.382	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4473	2.3548	2.6861	1.0937	1.0974	1.0974	3.3022
O2	1.4473		1.3504	2.2823	2.0341	2.0992	2.0992	1.9990
C3	2.3548	1.3504		1.2093	3.2411	2.6520	2.6520	1.1073
O4	2.6861	2.2823	1.2093		3.7483	2.6783	2.6783	2.0599
H5	1.0937	2.0341	3.2411	3.7483		1.8035	1.8035	4.0322
H6	1.0974	2.0992	2.6520	2.6783	1.8035		1.7857	3.6546
H7	1.0974	2.0992	2.6520	2.6783	1.8035	1.7857		3.6546
H8	3.3022	1.9990	1.1073	2.0599	4.0322	3.6546	3.6546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.592	O2	C1	H5	105.513
O2	C1	H6	110.407	O2	C1	H7	110.407
O2	C3	O4	126.068	O2	C3	H8	108.444
O4	C3	H8	125.488	H5	C1	H6	110.797
H5	C1	H7	110.797	H6	C1	H7	108.899

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

using model chemistry: PBEPBE/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	-0.114
2	O	-0.166
3	C	0.199
4	O	-0.275
5	H	0.108
6	H	0.098
7	H	0.098
8	H	0.053

	x	y	z	Total
	0.970	1.563	0.000	1.840
CHELPG
AIM
ESP

	x	y	z
x	5.769	0.349	0.000
y	0.349	5.063	0.000
z	0.000	0.000	3.570

<r²>	71.910
(<r²>)^1/2	8.480

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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