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	hartrees
Energy at 0K	-229.002336
Energy at 298.15K
HF Energy	-228.723552
Nuclear repulsion energy	122.482310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3191	3049	11.91	60.36	0.64	0.78
2	A'	3084	2947	6.14	171.18	0.01	0.02
3	A'	3079	2941	69.54	87.70	0.50	0.67
4	A'	1791	1711	271.45	6.12	0.21	0.34
5	A'	1518	1450	9.71	5.64	0.73	0.85
6	A'	1482	1416	4.08	1.48	0.63	0.77
7	A'	1410	1347	1.59	6.33	0.36	0.53
8	A'	1241	1186	197.75	1.24	0.10	0.19
9	A'	1193	1139	119.00	1.47	0.74	0.85
10	A'	943	901	23.40	11.24	0.24	0.38
11	A'	778	744	7.78	2.52	0.69	0.82
12	A'	304	290	13.84	1.10	0.33	0.49
13	A"	3158	3017	17.12	40.14	0.75	0.86
14	A"	1505	1438	9.05	7.91	0.75	0.86
15	A"	1188	1135	1.42	1.65	0.75	0.86
16	A"	1053	1006	0.00	1.51	0.75	0.86
17	A"	346	331	25.40	2.35	0.75	0.86
18	A"	137	131	0.14	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	0.406	0.000
O2	0.000	0.874	0.000
C3	-0.929	-0.089	0.000
O4	-0.717	-1.271	0.000
H5	1.974	1.296	0.000
H6	1.552	-0.194	0.884
H7	1.552	-0.194	-0.884
H8	-1.921	0.371	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4375	2.3412	2.6688	1.0824	1.0857	1.0857	3.2800
O2	1.4375		1.3380	2.2620	2.0187	2.0812	2.0812	1.9855
C3	2.3412	1.3380		1.2016	3.2168	2.6363	2.6363	1.0927
O4	2.6688	2.2620	1.2016		3.7196	2.6630	2.6630	2.0361
H5	1.0824	2.0187	3.2168	3.7196		1.7836	1.7836	4.0031
H6	1.0857	2.0812	2.6363	2.6630	1.7836		1.7685	3.6278
H7	1.0857	2.0812	2.6363	2.6630	1.7836	1.7685		3.6278
H8	3.2800	1.9855	1.0927	2.0361	4.0031	3.6278	3.6278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.976	O2	C1	H5	105.601
O2	C1	H6	110.365	O2	C1	H7	110.365
O2	C3	O4	125.834	O2	C3	H8	109.122
O4	C3	H8	125.044	H5	C1	H6	110.705
H5	C1	H7	110.705	H6	C1	H7	109.071

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.121
2	O	-0.208
3	C	0.212
4	O	-0.302
5	H	0.120
6	H	0.106
7	H	0.106
8	H	0.087

	x	y	z	Total
	0.934	1.602	0.000	1.854
CHELPG
AIM
ESP

	x	y	z
x	5.341	0.323	0.001
y	0.323	4.854	-0.001
z	0.001	-0.001	3.417

<r²>	71.066
(<r²>)^1/2	8.430

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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