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	hartrees
Energy at 0K	-268.205238
Energy at 298.15K	-268.212424
HF Energy	-268.205238
Nuclear repulsion energy	178.352526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3016	16.55
2	A'	3068	2951	10.89
3	A'	3058	2941	12.41
4	A'	3047	2931	57.49
5	A'	1820	1750	344.35
6	A'	1511	1454	9.27
7	A'	1491	1434	2.44
8	A'	1422	1368	13.08
9	A'	1398	1344	1.39
10	A'	1388	1335	0.31
11	A'	1238	1191	402.82
12	A'	1139	1096	8.87
13	A'	1049	1009	23.37
14	A'	868	835	10.36
15	A'	798	767	2.13
16	A'	382	368	5.64
17	A'	226	217	7.47
18	A"	3141	3021	27.14
19	A"	3107	2988	4.36
20	A"	1479	1423	7.14
21	A"	1298	1248	1.39
22	A"	1177	1133	4.02
23	A"	1049	1009	0.00
24	A"	807	776	1.09
25	A"	351	338	20.60
26	A"	231	222	2.00
27	A"	59	57	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-2.169	-0.283	0.000
C2	-0.692	-0.566	0.000
O3	0.000	0.696	0.000
C4	1.328	0.630	0.000
O5	1.982	-0.373	0.000
H6	-2.722	-1.223	0.000
H7	-2.459	0.285	0.885
H8	-2.459	0.285	-0.885
H9	-0.381	-1.131	-0.880
H10	-0.381	-1.131	0.880
H11	1.743	1.647	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5043	2.3799	3.6140	4.1517	1.0909	1.0904	1.0904	2.1660	2.1660	4.3622
C2	1.5043		1.4395	2.3470	2.6803	2.1343	2.1519	2.1519	1.0914	1.0914	3.2902
O3	2.3799	1.4395		1.3296	2.2521	3.3310	2.6456	2.6456	2.0642	2.0642	1.9854
C4	3.6140	2.3470	1.3296		1.1975	4.4539	3.9043	3.9043	2.6071	2.6071	1.0987
O5	4.1517	2.6803	2.2521	1.1975		4.7801	4.5757	4.5757	2.6330	2.6330	2.0345
H6	1.0909	2.1343	3.3310	4.4539	4.7801		1.7678	1.7678	2.5029	2.5029	5.3082
H7	1.0904	2.1519	2.6456	3.9043	4.5757	1.7678		1.7692	3.0722	2.5146	4.5052
H8	1.0904	2.1519	2.6456	3.9043	4.5757	1.7678	1.7692		2.5146	3.0722	4.5052
H9	2.1660	1.0914	2.0642	2.6071	2.6330	2.5029	3.0722	2.5146		1.7610	3.6064
H10	2.1660	1.0914	2.0642	2.6071	2.6330	2.5029	2.5146	3.0722	1.7610		3.6064
H11	4.3622	3.2902	1.9854	1.0987	2.0345	5.3082	4.5052	4.5052	3.6064	3.6064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.866	C1	C2	H9	112.140
C1	C2	H10	112.140	C2	C1	H6	109.626
C2	C1	H7	111.058	C2	C1	H8	111.058
C2	O3	C4	115.841	O3	C2	H9	108.511
O3	C2	H10	108.511	O3	C4	O5	125.968
O3	C4	H11	109.328	O5	C4	H11	124.704
H6	C1	H7	108.283	H6	C1	H8	108.283
H7	C1	H8	108.446	H9	C2	H10	107.565

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

using model chemistry: HSEh1PBE/aug-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	-0.689
2	C	-0.000
3	O	-0.258
4	C	-0.066
5	O	-0.551
6	H	0.229
7	H	0.212
8	H	0.212
9	H	0.222
10	H	0.222
11	H	0.469

	x	y	z	Total
	-2.137	0.577	0.000	2.213
CHELPG
AIM
ESP

	x	y	z
x	8.432	0.223	0.000
y	0.223	6.789	0.000
z	0.000	0.000	5.455

<r²>	134.970
(<r²>)^1/2	11.618

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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