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	hartrees
Energy at 0K	-268.132375
Energy at 298.15K	-268.139441
HF Energy	-268.132375
Nuclear repulsion energy	176.471611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3024	24.82
2	A'	2989	2958	16.19
3	A'	2982	2951	16.94
4	A'	2947	2916	85.93
5	A'	1760	1742	275.62
6	A'	1483	1468	8.59
7	A'	1466	1450	3.01
8	A'	1386	1372	18.17
9	A'	1355	1341	0.37
10	A'	1350	1336	3.06
11	A'	1154	1142	341.96
12	A'	1107	1095	14.89
13	A'	1009	998	24.19
14	A'	831	823	11.14
15	A'	770	762	1.08
16	A'	370	366	5.81
17	A'	220	217	6.20
18	A"	3063	3032	39.35
19	A"	3026	2995	8.83
20	A"	1456	1441	8.89
21	A"	1266	1253	0.90
22	A"	1145	1134	4.36
23	A"	979	969	0.05
24	A"	788	780	1.23
25	A"	352	348	18.51
26	A"	236	233	1.74
27	A"	54	53	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-2.188	-0.268	0.000
C2	-0.704	-0.568	0.000
O3	0.000	0.709	0.000
C4	1.348	0.622	0.000
O5	2.000	-0.397	0.000
H6	-2.762	-1.208	0.000
H7	-2.476	0.309	0.891
H8	-2.476	0.309	-0.891
H9	-0.391	-1.140	-0.888
H10	-0.391	-1.140	0.888
H11	1.764	1.651	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5144	2.3967	3.6463	4.1907	1.1008	1.0999	1.0999	2.1860	2.1860	4.3935
C2	1.5144		1.4580	2.3717	2.7097	2.1551	2.1684	2.1684	1.1013	1.1013	3.3186
O3	2.3967	1.4580		1.3503	2.2854	3.3618	2.6615	2.6615	2.0875	2.0875	1.9995
C4	3.6463	2.3717	1.3503		1.2098	4.4984	3.9383	3.9383	2.6294	2.6294	1.1099
O5	4.1907	2.7097	2.2854	1.2098		4.8308	4.6181	4.6181	2.6566	2.6566	2.0612
H6	1.1008	2.1551	3.3618	4.4984	4.8308		1.7823	1.7823	2.5327	2.5327	5.3529
H7	1.0999	2.1684	2.6615	3.9383	4.6181	1.7823		1.7826	3.0999	2.5386	4.5353
H8	1.0999	2.1684	2.6615	3.9383	4.6181	1.7823	1.7826		2.5386	3.0999	4.5353
H9	2.1860	1.1013	2.0875	2.6294	2.6566	2.5327	3.0999	2.5386		1.7754	3.6356
H10	2.1860	1.1013	2.0875	2.6294	2.6566	2.5327	2.5386	3.0999	1.7754		3.6356
H11	4.3935	3.3186	1.9995	1.1099	2.0612	5.3529	4.5353	4.5353	3.6356	3.6356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.458	C1	C2	H9	112.424
C1	C2	H10	112.424	C2	C1	H6	109.980
C2	C1	H7	111.091	C2	C1	H8	111.091
C2	O3	C4	115.185	O3	C2	H9	108.500
O3	C2	H10	108.500	O3	C4	O5	126.340
O3	C4	H11	108.336	O5	C4	H11	125.323
H6	C1	H7	108.162	H6	C1	H8	108.162
H7	C1	H8	108.252	H9	C2	H10	107.416

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

using model chemistry: PBEPBEultrafine/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	-0.657
2	C	-0.268
3	O	-0.238
4	C	0.140
5	O	-0.296
6	H	0.223
7	H	0.228
8	H	0.228
9	H	0.228
10	H	0.228
11	H	0.184

	x	y	z	Total
	-1.959	0.448	0.000	2.010
CHELPG
AIM
ESP

	x	y	z
x	7.683	0.293	0.000
y	0.293	6.137	0.000
z	0.000	0.000	4.631

<r²>	137.208
(<r²>)^1/2	11.714

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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