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	hartrees
Energy at 0K	-268.140539
Energy at 298.15K	-268.147570
HF Energy	-268.140539
Nuclear repulsion energy	176.442829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3030	20.25
2	A'	2984	2957	16.57
3	A'	2982	2955	12.61
4	A'	2941	2914	77.68
5	A'	1756	1740	271.62
6	A'	1467	1454	7.69
7	A'	1449	1436	2.93
8	A'	1372	1360	15.69
9	A'	1345	1332	0.64
10	A'	1337	1325	2.51
11	A'	1150	1140	342.73
12	A'	1099	1089	13.23
13	A'	1004	995	24.76
14	A'	828	820	10.88
15	A'	768	761	1.09
16	A'	369	365	5.87
17	A'	219	217	6.09
18	A"	3064	3036	31.09
19	A"	3022	2995	9.84
20	A"	1436	1423	7.89
21	A"	1250	1239	1.12
22	A"	1136	1126	4.36
23	A"	987	978	0.07
24	A"	783	776	1.36
25	A"	351	347	18.77
26	A"	226	224	1.50
27	A"	42	42	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	-2.189	-0.270	0.000
C2	-0.703	-0.569	0.000
O3	0.000	0.710	0.000
C4	1.348	0.624	0.000
O5	1.999	-0.396	0.000
H6	-2.759	-1.211	0.000
H7	-2.475	0.307	0.892
H8	-2.475	0.307	-0.892
H9	-0.391	-1.140	-0.888
H10	-0.391	-1.140	0.888
H11	1.762	1.654	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5153	2.3980	3.6483	4.1894	1.1006	1.0997	1.0997	2.1862	2.1862	4.3944
C2	1.5153		1.4591	2.3730	2.7074	2.1536	2.1676	2.1676	1.1014	1.1014	3.3193
O3	2.3980	1.4591		1.3510	2.2843	3.3617	2.6611	2.6611	2.0889	2.0889	1.9992
C4	3.6483	2.3730	1.3510		1.2101	4.4984	3.9383	3.9383	2.6315	2.6315	1.1097
O5	4.1894	2.7074	2.2843	1.2101		4.8266	4.6151	4.6151	2.6553	2.6553	2.0635
H6	1.1006	2.1536	3.3617	4.4984	4.8266		1.7833	1.7833	2.5301	2.5301	5.3524
H7	1.0997	2.1676	2.6611	3.9383	4.6151	1.7833		1.7838	3.0990	2.5368	4.5345
H8	1.0997	2.1676	2.6611	3.9383	4.6151	1.7833	1.7838		2.5368	3.0990	4.5345
H9	2.1862	1.1014	2.0889	2.6315	2.6553	2.5301	3.0990	2.5368		1.7763	3.6372
H10	2.1862	1.1014	2.0889	2.6315	2.6553	2.5301	2.5368	3.0990	1.7763		3.6372
H11	4.3944	3.3193	1.9992	1.1097	2.0635	5.3524	4.5345	4.5345	3.6372	3.6372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.445	C1	C2	H9	112.369
C1	C2	H10	112.369	C2	C1	H6	109.815
C2	C1	H7	110.982	C2	C1	H8	110.982
C2	O3	C4	115.177	O3	C2	H9	108.531
O3	C2	H10	108.531	O3	C4	O5	126.152
O3	C4	H11	108.270	O5	C4	H11	125.578
H6	C1	H7	108.291	H6	C1	H8	108.291
H7	C1	H8	108.393	H9	C2	H10	107.481

All results from a given calculation for HCOOC₂H₅ (Ethyl formate)

using model chemistry: PBEPBE/6-311G**

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	-0.352
2	C	-0.092
3	O	-0.259
4	C	0.224
5	O	-0.298
6	H	0.127
7	H	0.133
8	H	0.133
9	H	0.142
10	H	0.142
11	H	0.099

	x	y	z	Total
	-1.946	0.452	0.000	1.998
CHELPG
AIM
ESP

	x	y	z
x	7.801	0.317	0.000
y	0.317	6.218	0.000
z	0.000	0.000	4.707

<r²>	137.153
(<r²>)^1/2	11.711

All results from a given calculation for HCOOC2H5 (Ethyl formate)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for HCOOC₂H₅ (Ethyl formate)