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	hartrees
Energy at 0K	-268.064279
Energy at 298.15K	-268.071333
HF Energy	-268.064279
Nuclear repulsion energy	176.200815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3028	18.16
2	A'	3001	2952	15.85
3	A'	2999	2950	10.85
4	A'	2972	2923	78.58
5	A'	1775	1746	248.88
6	A'	1494	1469	6.69
7	A'	1477	1453	2.89
8	A'	1398	1375	13.99
9	A'	1365	1342	0.71
10	A'	1355	1332	6.17
11	A'	1175	1156	328.87
12	A'	1112	1093	9.99
13	A'	1017	1001	22.57
14	A'	837	823	8.85
15	A'	771	758	1.97
16	A'	370	364	5.86
17	A'	220	216	6.39
18	A"	3084	3034	27.96
19	A"	3043	2993	10.81
20	A"	1469	1445	6.52
21	A"	1263	1242	0.54
22	A"	1150	1131	4.71
23	A"	984	968	0.01
24	A"	791	778	1.44
25	A"	354	349	17.20
26	A"	237	233	1.59
27	A"	52	51	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	-2.191	-0.264	0.000
C2	-0.703	-0.563	0.000
O3	0.000	0.714	0.000
C4	1.349	0.620	0.000
O5	2.000	-0.408	0.000
H6	-2.761	-1.208	0.000
H7	-2.478	0.314	0.894
H8	-2.478	0.314	-0.894
H9	-0.390	-1.137	-0.890
H10	-0.390	-1.137	0.890
H11	1.772	1.648	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5178	2.3990	3.6482	4.1928	1.1029	1.1023	1.1023	2.1899	2.1899	4.3993
C2	1.5178		1.4575	2.3683	2.7068	2.1568	2.1725	2.1725	1.1037	1.1037	3.3182
O3	2.3990	1.4575		1.3519	2.2926	3.3638	2.6646	2.6646	2.0898	2.0898	2.0027
C4	3.6482	2.3683	1.3519		1.2168	4.4979	3.9418	3.9418	2.6270	2.6270	1.1112
O5	4.1928	2.7068	2.2926	1.2168		4.8272	4.6227	4.6227	2.6520	2.6520	2.0683
H6	1.1029	2.1568	3.3638	4.4979	4.8272		1.7874	1.7874	2.5332	2.5332	5.3571
H7	1.1023	2.1725	2.6646	3.9418	4.6227	1.7874		1.7878	3.1056	2.5423	4.5429
H8	1.1023	2.1725	2.6646	3.9418	4.6227	1.7874	1.7878		2.5423	3.1056	4.5429
H9	2.1899	1.1037	2.0898	2.6270	2.6520	2.5332	3.1056	2.5423		1.7794	3.6355
H10	2.1899	1.1037	2.0898	2.6270	2.6520	2.5332	2.5423	3.1056	1.7794		3.6355
H11	4.3993	3.3182	2.0027	1.1112	2.0683	5.3571	4.5429	4.5429	3.6355	3.6355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.455	C1	C2	H9	112.345
C1	C2	H10	112.345	C2	C1	H6	109.747
C2	C1	H7	111.031	C2	C1	H8	111.031
C2	O3	C4	114.864	O3	C2	H9	108.576
O3	C2	H10	108.576	O3	C4	O5	126.302
O3	C4	H11	108.399	O5	C4	H11	125.299
H6	C1	H7	108.288	H6	C1	H8	108.288
H7	C1	H8	108.367	H9	C2	H10	107.435

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.505
2	C	-0.094
3	O	-0.362
4	C	0.328
5	O	-0.387
6	H	0.170
7	H	0.178
8	H	0.178
9	H	0.177
10	H	0.177
11	H	0.140

	x	y	z	Total
	-2.010	0.450	0.000	2.060
CHELPG
AIM
ESP

	x	y	z
x	7.338	0.325	0.000
y	0.325	5.790	0.000
z	0.000	0.000	4.297

<r²>	137.028
(<r²>)^1/2	11.706

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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