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	hartrees
Energy at 0K	-227.705270
Energy at 298.15K	-227.710109
Nuclear repulsion energy	120.806758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3073	9.35
2	A'	3102	2967	44.49
3	A'	3087	2954	22.29
4	A'	1757	1681	181.46
5	A'	1559	1491	11.07
6	A'	1486	1422	8.25
7	A'	1399	1338	2.33
8	A'	1201	1149	168.39
9	A'	1165	1115	95.38
10	A'	920	880	11.52
11	A'	764	731	10.03
12	A'	294	282	17.53
13	A"	3161	3024	17.83
14	A"	1544	1477	12.29
15	A"	1166	1115	0.15
16	A"	1051	1006	0.26
17	A"	346	331	33.60
18	A"	121	115	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.381	0.384	0.000
O2	0.000	0.896	0.000
C3	-0.955	-0.080	0.000
O4	-0.718	-1.276	0.000
H5	2.007	1.272	0.000
H6	1.560	-0.226	0.887
H7	1.560	-0.226	-0.887
H8	-1.938	0.395	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4724	2.3812	2.6766	1.0865	1.0912	1.0912	3.3187
O2	1.4724		1.3647	2.2874	2.0422	2.1158	2.1158	2.0013
C3	2.3812	1.3647		1.2195	3.2557	2.6703	2.6703	1.0920
O4	2.6766	2.2874	1.2195		3.7313	2.6609	2.6609	2.0690
H5	1.0865	2.0422	3.2557	3.7313		1.7973	1.7973	4.0412
H6	1.0912	2.1158	2.6703	2.6609	1.7973		1.7740	3.6613
H7	1.0912	2.1158	2.6703	2.6609	1.7973	1.7740		3.6613
H8	3.3187	2.0013	1.0920	2.0690	4.0412	3.6613	3.6613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.074	O2	C1	H5	104.882
O2	C1	H6	110.352	O2	C1	H7	110.352
O2	C3	O4	124.442	O2	C3	H8	108.593
O4	C3	H8	126.965	H5	C1	H6	111.240
H5	C1	H7	111.240	H6	C1	H7	108.747

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

using model chemistry: B1B95/3-21G

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	-0.396
2	O	-0.496
3	C	0.431
4	O	-0.464
5	H	0.234
6	H	0.235
7	H	0.235
8	H	0.222

	x	y	z	Total
	0.980	1.240	0.000	1.581
CHELPG
AIM
ESP

	x	y	z
x	4.437	0.324	0.000
y	0.324	3.899	0.000
z	0.000	0.000	2.338

<r²>	71.942
(<r²>)^1/2	8.482

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

using model chemistry: B1B95/3-21G

States and conformations

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