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	hartrees
Energy at 0K	-229.003446
Energy at 298.15K	-229.008341
HF Energy	-229.003446
Nuclear repulsion energy	122.389400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3052	11.71
2	A'	3108	2960	43.23
3	A'	3083	2936	29.77
4	A'	1842	1754	357.93
5	A'	1500	1428	13.09
6	A'	1480	1410	5.97
7	A'	1419	1351	1.30
8	A'	1281	1220	300.91
9	A'	1201	1143	35.79
10	A'	970	924	27.78
11	A'	785	747	8.75
12	A'	309	294	15.87
13	A"	3172	3021	16.89
14	A"	1504	1432	11.01
15	A"	1182	1126	1.28
16	A"	1037	987	0.05
17	A"	341	324	31.33
18	A"	133	126	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.362	0.425	0.000
O2	0.000	0.862	0.000
C3	-0.929	-0.094	0.000
O4	-0.722	-1.279	0.000
H5	1.963	1.332	0.000
H6	1.572	-0.173	0.890
H7	1.572	-0.173	-0.890
H8	-1.926	0.369	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4300	2.3482	2.6916	1.0889	1.0926	1.0926	3.2885
O2	1.4300		1.3323	2.2596	2.0190	2.0816	2.0816	1.9885
C3	2.3482	1.3323		1.2038	3.2244	2.6554	2.6554	1.0996
O4	2.6916	2.2596	1.2038		3.7459	2.6979	2.6979	2.0414
H5	1.0889	2.0190	3.2244	3.7459		1.7918	1.7918	4.0074
H6	1.0926	2.0816	2.6554	2.6979	1.7918		1.7809	3.6501
H7	1.0926	2.0816	2.6554	2.6979	1.7918	1.7809		3.6501
H8	3.2885	1.9885	1.0996	2.0414	4.0074	3.6501	3.6501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	116.394	O2	C1	H5	105.753
O2	C1	H6	110.502	O2	C1	H7	110.502
O2	C3	O4	125.916	O2	C3	H8	109.333
O4	C3	H8	124.751	H5	C1	H6	110.442
H5	C1	H7	110.442	H6	C1	H7	109.169

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

using model chemistry: wB97X-D/6-31+G**

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	-0.249
2	O	-0.280
3	C	0.321
4	O	-0.458
5	H	0.170
6	H	0.176
7	H	0.176
8	H	0.142

	x	y	z	Total
	1.002	1.743	0.000	2.010
CHELPG
AIM
ESP

	x	y	z
x	5.115	0.361	0.000
y	0.361	5.103	0.000
z	0.000	0.000	3.407

<r²>	71.296
(<r²>)^1/2	8.444

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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