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	hartrees
Energy at 0K	-268.201159
Energy at 298.15K	-268.208344
HF Energy	-268.201159
Nuclear repulsion energy	178.416242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3015	17.87
2	A'	3068	2949	11.86
3	A'	3059	2940	12.49
4	A'	3044	2926	65.28
5	A'	1832	1761	315.04
6	A'	1515	1456	8.39
7	A'	1492	1434	2.52
8	A'	1423	1368	13.65
9	A'	1400	1346	1.35
10	A'	1389	1335	0.27
11	A'	1240	1191	400.84
12	A'	1140	1096	9.57
13	A'	1050	1010	22.78
14	A'	869	835	10.11
15	A'	801	770	2.53
16	A'	383	368	5.88
17	A'	226	218	7.14
18	A"	3142	3020	29.02
19	A"	3107	2986	5.32
20	A"	1480	1422	7.09
21	A"	1298	1247	1.43
22	A"	1180	1134	4.16
23	A"	1051	1010	0.01
24	A"	808	776	1.14
25	A"	352	338	20.06
26	A"	232	223	1.87
27	A"	57	54	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	-2.168	-0.280	0.000
C2	-0.691	-0.565	0.000
O3	0.000	0.697	0.000
C4	1.328	0.627	0.000
O5	1.980	-0.376	0.000
H6	-2.724	-1.219	0.000
H7	-2.456	0.289	0.884
H8	-2.456	0.289	-0.884
H9	-0.381	-1.131	-0.880
H10	-0.381	-1.131	0.880
H11	1.744	1.645	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5045	2.3780	3.6119	4.1488	1.0909	1.0904	1.0904	2.1662	2.1662	4.3595
C2	1.5045		1.4387	2.3446	2.6772	2.1359	2.1514	2.1514	1.0915	1.0915	3.2877
O3	2.3780	1.4387		1.3300	2.2520	3.3302	2.6425	2.6425	2.0647	2.0647	1.9845
C4	3.6119	2.3446	1.3300		1.1967	4.4529	3.9012	3.9012	2.6056	2.6056	1.0991
O5	4.1488	2.6772	2.2520	1.1967		4.7787	4.5721	4.5721	2.6303	2.6303	2.0349
H6	1.0909	2.1359	3.3302	4.4529	4.7787		1.7680	1.7680	2.5044	2.5044	5.3065
H7	1.0904	2.1514	2.6425	3.9012	4.5721	1.7680		1.7689	3.0720	2.5147	4.5011
H8	1.0904	2.1514	2.6425	3.9012	4.5721	1.7680	1.7689		2.5147	3.0720	4.5011
H9	2.1662	1.0915	2.0647	2.6056	2.6303	2.5044	3.0720	2.5147		1.7602	3.6051
H10	2.1662	1.0915	2.0647	2.6056	2.6303	2.5044	2.5147	3.0720	1.7602		3.6051
H11	4.3595	3.2877	1.9845	1.0991	2.0349	5.3065	4.5011	4.5011	3.6051	3.6051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.774	C1	C2	H9	112.138
C1	C2	H10	112.138	C2	C1	H6	109.736
C2	C1	H7	111.009	C2	C1	H8	111.009
C2	O3	C4	115.687	O3	C2	H9	108.605
O3	C2	H10	108.605	O3	C4	O5	126.001
O3	C4	H11	109.204	O5	C4	H11	124.795
H6	C1	H7	108.295	H6	C1	H8	108.295
H7	C1	H8	108.410	H9	C2	H10	107.483

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.283
2	C	0.016
3	O	-0.199
4	C	0.215
5	O	-0.305
6	H	0.097
7	H	0.103
8	H	0.103
9	H	0.092
10	H	0.092
11	H	0.069

	x	y	z	Total
	-2.048	0.578	0.000	2.128
CHELPG
AIM
ESP

	x	y	z
x	7.818	0.268	0.000
y	0.268	6.308	0.000
z	0.000	0.000	4.968

<r²>	134.689
(<r²>)^1/2	11.606

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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