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	hartrees
Energy at 0K	-268.141776
Energy at 298.15K	-268.148975
HF Energy	-268.141776
Nuclear repulsion energy	178.336882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3016	24.76
2	A'	3083	2955	13.06
3	A'	3067	2940	15.37
4	A'	3064	2937	80.18
5	A'	1852	1775	322.25
6	A'	1533	1469	9.54
7	A'	1512	1449	2.93
8	A'	1440	1380	19.91
9	A'	1413	1355	1.34
10	A'	1401	1343	0.07
11	A'	1247	1195	408.12
12	A'	1149	1101	12.36
13	A'	1059	1015	21.71
14	A'	878	841	10.72
15	A'	806	772	2.79
16	A'	385	369	6.60
17	A'	228	219	7.01
18	A"	3154	3023	41.33
19	A"	3122	2993	5.83
20	A"	1500	1438	8.95
21	A"	1317	1262	1.30
22	A"	1189	1140	4.83
23	A"	1043	1000	0.13
24	A"	812	779	0.96
25	A"	356	341	21.73
26	A"	237	227	2.14
27	A"	61	58	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	-2.168	-0.275	0.000
C2	-0.691	-0.565	0.000
O3	0.000	0.696	0.000
C4	1.329	0.624	0.000
O5	1.980	-0.380	0.000
H6	-2.734	-1.210	0.000
H7	-2.455	0.298	0.885
H8	-2.455	0.298	-0.885
H9	-0.381	-1.134	-0.881
H10	-0.381	-1.134	0.881
H11	1.744	1.643	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5059	2.3758	3.6113	4.1501	1.0930	1.0924	1.0924	2.1701	2.1701	4.3576
C2	1.5059		1.4382	2.3444	2.6776	2.1427	2.1541	2.1541	1.0933	1.0933	3.2877
O3	2.3758	1.4382		1.3312	2.2537	3.3330	2.6397	2.6397	2.0662	2.0662	1.9849
C4	3.6113	2.3444	1.3312		1.1966	4.4583	3.8998	3.8998	2.6060	2.6060	1.1004
O5	4.1501	2.6776	2.2537	1.1966		4.7872	4.5730	4.5730	2.6306	2.6306	2.0368
H6	1.0930	2.1427	3.3330	4.4583	4.7872		1.7705	1.7705	2.5142	2.5142	5.3103
H7	1.0924	2.1541	2.6397	3.8998	4.5730	1.7705		1.7703	3.0773	2.5199	4.4973
H8	1.0924	2.1541	2.6397	3.8998	4.5730	1.7705	1.7703		2.5199	3.0773	4.4973
H9	2.1701	1.0933	2.0662	2.6060	2.6306	2.5142	3.0773	2.5199		1.7622	3.6062
H10	2.1701	1.0933	2.0662	2.6060	2.6306	2.5142	2.5199	3.0773	1.7622		3.6062
H11	4.3576	3.2877	1.9849	1.1004	2.0368	5.3103	4.4973	4.4973	3.6062	3.6062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.576	C1	C2	H9	112.241
C1	C2	H10	112.241	C2	C1	H6	110.053
C2	C1	H7	111.000	C2	C1	H8	111.000
C2	O3	C4	115.616	O3	C2	H9	108.644
O3	C2	H10	108.644	O3	C4	O5	126.056
O3	C4	H11	109.068	O5	C4	H11	124.876
H6	C1	H7	108.219	H6	C1	H8	108.219
H7	C1	H8	108.254	H9	C2	H10	107.398

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

using model chemistry: PBE1PBE/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	-0.682
2	C	-0.267
3	O	-0.277
4	C	0.187
5	O	-0.336
6	H	0.231
7	H	0.236
8	H	0.236
9	H	0.237
10	H	0.237
11	H	0.198

	x	y	z	Total
	-1.964	0.536	0.000	2.036
CHELPG
AIM
ESP

<r²>	134.736
(<r²>)^1/2	11.608

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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