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	hartrees
Energy at 0K	-227.878912
Energy at 298.15K	-227.883973
Nuclear repulsion energy	124.052468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	2999	23.86
2	A'	3228	2938	54.99
3	A'	3199	2912	36.59
4	A'	1976	1798	400.06
5	A'	1623	1477	11.15
6	A'	1606	1462	4.25
7	A'	1533	1396	4.47
8	A'	1377	1253	379.03
9	A'	1310	1193	82.43
10	A'	1028	935	32.43
11	A'	849	773	10.79
12	A'	324	295	16.98
13	A"	3273	2979	29.13
14	A"	1613	1468	7.74
15	A"	1290	1174	3.15
16	A"	1189	1082	2.26
17	A"	343	312	34.22
18	A"	160	145	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.353	0.421	0.000
O2	0.000	0.842	0.000
C3	-0.920	-0.094	0.000
O4	-0.721	-1.255	0.000
H5	1.944	1.322	0.000
H6	1.566	-0.166	0.880
H7	1.566	-0.166	-0.880
H8	-1.908	0.354	0.000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4170	2.3305	2.6672	1.0773	1.0797	1.0797	3.2621
O2	1.4170		1.3124	2.2179	2.0022	2.0602	2.0602	1.9697
C3	2.3305	1.3124		1.1780	3.1946	2.6379	2.6379	1.0853
O4	2.6672	2.2179	1.1780		3.7076	2.6817	2.6817	1.9994
H5	1.0773	2.0022	3.1946	3.7076		1.7704	1.7704	3.9719
H6	1.0797	2.0602	2.6379	2.6817	1.7704		1.7605	3.6216
H7	1.0797	2.0602	2.6379	2.6817	1.7704	1.7605		3.6216
H8	3.2621	1.9697	1.0853	1.9994	3.9719	3.6216	3.6216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	117.219	O2	C1	H5	105.978
O2	C1	H6	110.483	O2	C1	H7	110.483
O2	C3	O4	125.812	O2	C3	H8	110.118
O4	C3	H8	124.070	H5	C1	H6	110.321
H5	C1	H7	110.321	H6	C1	H7	109.226

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

using model chemistry: HF/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	CHELPG	AIM	ESP
1	C	-0.055	0.132	0.712	0.038
2	O	-0.280	-0.443	-1.389	-0.416
3	C	0.323	0.787	2.016	0.754
4	O	-0.389	-0.592	-1.384	-0.581
5	H	0.111	0.047	-0.004	0.071
6	H	0.093	0.050	0.001	0.076
7	H	0.093	0.050	0.001	0.076
8	H	0.104	-0.031	0.039	-0.018

	x	y	z	Total
	0.864	1.868	0.000	2.058
CHELPG
AIM	0.280	-0.562	0.000	0.628
ESP	0.903	1.853	0.000	2.061

	x	y	z
x	4.713	0.228	0.000
y	0.228	4.442	0.000
z	0.000	0.000	3.236

<r²>	70.059
(<r²>)^1/2	8.370

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

using model chemistry: HF/cc-pVTZ

States and conformations

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