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	hartrees
Energy at 0K	-228.989121
Energy at 298.15K	-228.993963
Nuclear repulsion energy	122.258964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3078	10.55
2	A'	3060	2953	13.31
3	A'	3044	2938	73.11
4	A'	1838	1774	283.92
5	A'	1467	1416	12.29
6	A'	1444	1394	5.56
7	A'	1382	1333	1.01
8	A'	1240	1197	265.80
9	A'	1178	1137	34.03
10	A'	961	928	22.67
11	A'	778	751	8.70
12	A'	301	290	13.61
13	A"	3149	3039	17.25
14	A"	1452	1401	9.29
15	A"	1159	1119	0.78
16	A"	1034	997	0.13
17	A"	348	336	24.00
18	A"	108	104	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.355	0.408	0.000
O2	0.000	0.874	0.000
C3	-0.929	-0.090	0.000
O4	-0.714	-1.274	0.000
H5	1.979	1.310	0.000
H6	1.557	-0.200	0.894
H7	1.557	-0.200	-0.894
H8	-1.932	0.383	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4328	2.3381	2.6668	1.0960	1.0999	1.0999	3.2873
O2	1.4328		1.3393	2.2636	2.0260	2.0920	2.0920	1.9936
C3	2.3381	1.3393		1.2030	3.2274	2.6443	2.6443	1.1091
O4	2.6668	2.2636	1.2030		3.7318	2.6665	2.6665	2.0567
H5	1.0960	2.0260	3.2274	3.7318		1.8043	1.8043	4.0192
H6	1.0999	2.0920	2.6443	2.6665	1.8043		1.7877	3.6487
H7	1.0999	2.0920	2.6443	2.6665	1.8043	1.7877		3.6487
H8	3.2873	1.9936	1.1091	2.0567	4.0192	3.6487	3.6487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.973	O2	C1	H5	105.719
O2	C1	H6	110.695	O2	C1	H7	110.695
O2	C3	O4	125.759	O2	C3	H8	108.665
O4	C3	H8	125.576	H5	C1	H6	110.505
H5	C1	H7	110.505	H6	C1	H7	108.713

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

using model chemistry: B3PW91/cc-pVDZ

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	0.051
2	O	-0.257
3	C	0.238
4	O	-0.254
5	H	0.061
6	H	0.063
7	H	0.063
8	H	0.034

	x	y	z	Total
	0.928	1.529	0.000	1.788
CHELPG
AIM
ESP

<r²>	70.883
(<r²>)^1/2	8.419

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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