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	hartrees
Energy at 0K	-266.902295
Energy at 298.15K	-266.909325
HF Energy	-266.902295
Nuclear repulsion energy	175.090623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3016	18.97
2	A'	3080	2963	8.47
3	A'	3069	2953	10.36
4	A'	3064	2948	69.66
5	A'	1734	1668	191.45
6	A'	1576	1516	9.68
7	A'	1564	1504	5.36
8	A'	1466	1410	9.35
9	A'	1405	1352	9.39
10	A'	1401	1348	5.60
11	A'	1159	1115	344.18
12	A'	1142	1099	18.02
13	A'	1016	977	15.10
14	A'	830	798	8.66
15	A'	777	748	2.61
16	A'	365	351	8.17
17	A'	215	207	6.94
18	A"	3149	3030	31.30
19	A"	3117	2998	5.71
20	A"	1553	1494	7.08
21	A"	1312	1262	0.00
22	A"	1188	1142	6.21
23	A"	1043	1003	0.06
24	A"	843	811	1.96
25	A"	339	326	25.10
26	A"	225	217	1.91
27	A"	28	27	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	-2.201	-0.247	0.000
C2	-0.717	-0.593	0.000
O3	0.000	0.714	0.000
C4	1.368	0.630	0.000
O5	2.008	-0.412	0.000
H6	-2.801	-1.163	0.000
H7	-2.449	0.340	0.888
H8	-2.449	0.340	-0.888
H9	-0.419	-1.160	-0.887
H10	-0.419	-1.160	0.887
H11	1.774	1.647	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5239	2.4018	3.6753	4.2119	1.0948	1.0934	1.0934	2.1896	2.1896	4.4034
C2	1.5239		1.4907	2.4173	2.7306	2.1605	2.1588	2.1588	1.0935	1.0935	3.3502
O3	2.4018	1.4907		1.3705	2.3018	3.3716	2.6317	2.6317	2.1146	2.1146	2.0045
C4	3.6753	2.4173	1.3705		1.2229	4.5381	3.9296	3.9296	2.6801	2.6801	1.0951
O5	4.2119	2.7306	2.3018	1.2229		4.8668	4.6062	4.6062	2.6895	2.6895	2.0724
H6	1.0948	2.1605	3.3716	4.5381	4.8668		1.7814	1.7814	2.5415	2.5415	5.3691
H7	1.0934	2.1588	2.6317	3.9296	4.6062	1.7814		1.7759	3.0856	2.5243	4.5089
H8	1.0934	2.1588	2.6317	3.9296	4.6062	1.7814	1.7759		2.5243	3.0856	4.5089
H9	2.1896	1.0935	2.1146	2.6801	2.6895	2.5415	3.0856	2.5243		1.7730	3.6707
H10	2.1896	1.0935	2.1146	2.6801	2.6895	2.5415	2.5243	3.0856	1.7730		3.6707
H11	4.4034	3.3502	2.0045	1.0951	2.0724	5.3691	4.5089	4.5089	3.6707	3.6707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.629	C1	C2	H9	112.517
C1	C2	H10	112.517	C2	C1	H6	110.103
C2	C1	H7	110.055	C2	C1	H8	110.055
C2	O3	C4	115.249	O3	C2	H9	108.858
O3	C2	H10	108.858	O3	C4	O5	125.038
O3	C4	H11	108.268	O5	C4	H11	126.694
H6	C1	H7	108.995	H6	C1	H8	108.995
H7	C1	H8	108.604	H9	C2	H10	108.336

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

using model chemistry: B3LYP/3-21G*

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	-0.578
2	C	-0.162
3	O	-0.489
4	C	0.439
5	O	-0.461
6	H	0.196
7	H	0.211
8	H	0.211
9	H	0.217
10	H	0.217
11	H	0.199

	x	y	z	Total
	-1.817	0.333	0.000	1.847
CHELPG
AIM
ESP

	x	y	z
x	6.598	0.330	0.000
y	0.330	5.212	0.000
z	0.000	0.000	3.706

<r²>	138.280
(<r²>)^1/2	11.759

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

using model chemistry: B3LYP/3-21G*

States and conformations

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