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	hartrees
Energy at 0K	-229.160575
Energy at 298.15K	-229.165444
HF Energy	-229.160575
Nuclear repulsion energy	122.190218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3056	11.04
2	A'	3055	2956	16.03
3	A'	3037	2939	55.63
4	A'	1787	1729	321.45
5	A'	1497	1449	10.43
6	A'	1468	1420	4.36
7	A'	1396	1351	1.52
8	A'	1228	1188	181.00
9	A'	1178	1140	140.04
10	A'	925	895	24.60
11	A'	774	749	7.47
12	A'	298	288	13.92
13	A"	3125	3023	15.83
14	A"	1487	1439	9.73
15	A"	1173	1135	1.35
16	A"	1040	1007	0.00
17	A"	344	333	26.05
18	A"	128	124	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.370	0.430	0.000
O2	0.000	0.859	0.000
C3	-0.930	-0.097	0.000
O4	-0.732	-1.280	0.000
H5	1.968	1.336	0.000
H6	1.585	-0.165	0.886
H7	1.585	-0.165	-0.886
H8	-1.925	0.367	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4359	2.3598	2.7093	1.0854	1.0887	1.0887	3.2958
O2	1.4359		1.3341	2.2608	2.0248	2.0850	2.0850	1.9870
C3	2.3598	1.3341		1.1993	3.2330	2.6676	2.6676	1.0978
O4	2.7093	2.2608	1.1993		3.7589	2.7194	2.7194	2.0338
H5	1.0854	2.0248	3.2330	3.7589		1.7844	1.7844	4.0117
H6	1.0887	2.0850	2.6676	2.7194	1.7844		1.7721	3.6591
H7	1.0887	2.0850	2.6676	2.7194	1.7844	1.7721		3.6591
H8	3.2958	1.9870	1.0978	2.0338	4.0117	3.6591	3.6591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	116.795	O2	C1	H5	106.016
O2	C1	H6	110.603	O2	C1	H7	110.603
O2	C3	O4	126.272	O2	C3	H8	109.193
O4	C3	H8	124.535	H5	C1	H6	110.325
H5	C1	H7	110.325	H6	C1	H7	108.951

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

using model chemistry: B3LYPultrafine/aug-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	-0.467
2	O	-0.266
3	C	-0.018
4	O	-0.523
5	H	0.276
6	H	0.254
7	H	0.254
8	H	0.491

	x	y	z	Total
	0.989	1.698	0.000	1.965
CHELPG
AIM
ESP

	x	y	z
x	5.951	0.359	0.000
y	0.359	5.459	0.000
z	0.000	0.000	3.963

<r²>	71.752
(<r²>)^1/2	8.471

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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