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	hartrees
Energy at 0K	-268.275892
Energy at 298.15K	-268.283089
HF Energy	-267.957827
Nuclear repulsion energy	177.787772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3135	18.96
2	A'	3077	3077	8.08
3	A'	3070	3070	54.52
4	A'	3061	3061	14.07
5	A'	1777	1777	324.53
6	A'	1533	1533	8.80
7	A'	1514	1514	2.61
8	A'	1436	1436	12.48
9	A'	1408	1408	0.31
10	A'	1403	1403	5.15
11	A'	1215	1215	409.01
12	A'	1141	1141	8.74
13	A'	1038	1038	20.59
14	A'	860	860	13.67
15	A'	789	789	1.24
16	A'	382	382	5.10
17	A'	227	227	7.35
18	A"	3146	3146	30.92
19	A"	3118	3118	2.27
20	A"	1502	1502	6.59
21	A"	1308	1308	1.35
22	A"	1189	1189	3.80
23	A"	1046	1046	0.00
24	A"	818	818	0.63
25	A"	349	349	21.22
26	A"	237	237	2.31
27	A"	66	66	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-2.177	-0.276	0.000
C2	-0.697	-0.572	0.000
O3	0.000	0.697	0.000
C4	1.335	0.630	0.000
O5	1.990	-0.378	0.000
H6	-2.736	-1.211	0.000
H7	-2.460	0.293	0.883
H8	-2.460	0.293	-0.883
H9	-0.389	-1.133	-0.880
H10	-0.389	-1.133	0.880
H11	1.748	1.644	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5097	2.3847	3.6267	4.1682	1.0891	1.0881	1.0881	2.1699	2.1699	4.3696
C2	1.5097		1.4474	2.3599	2.6933	2.1374	2.1534	2.1534	1.0887	1.0887	3.2991
O3	2.3847	1.4474		1.3364	2.2619	3.3356	2.6447	2.6447	2.0680	2.0680	1.9880
C4	3.6267	2.3599	1.3364		1.2021	4.4675	3.9105	3.9105	2.6178	2.6178	1.0950
O5	4.1682	2.6933	2.2619	1.2021		4.7988	4.5859	4.5859	2.6461	2.6461	2.0362
H6	1.0891	2.1374	3.3356	4.4675	4.7988		1.7657	1.7657	2.5084	2.5084	5.3157
H7	1.0881	2.1534	2.6447	3.9105	4.5859	1.7657		1.7665	3.0716	2.5150	4.5070
H8	1.0881	2.1534	2.6447	3.9105	4.5859	1.7657	1.7665		2.5150	3.0716	4.5070
H9	2.1699	1.0887	2.0680	2.6178	2.6461	2.5084	3.0716	2.5150		1.7605	3.6128
H10	2.1699	1.0887	2.0680	2.6178	2.6461	2.5084	2.5150	3.0716	1.7605		3.6128
H11	4.3696	3.2991	1.9880	1.0950	2.0362	5.3157	4.5070	4.5070	3.6128	3.6128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.474	C1	C2	H9	112.237
C1	C2	H10	112.237	C2	C1	H6	109.597
C2	C1	H7	110.934	C2	C1	H8	110.934
C2	O3	C4	115.869	O3	C2	H9	108.430
O3	C2	H10	108.430	O3	C4	O5	125.920
O3	C4	H11	109.296	O5	C4	H11	124.784
H6	C1	H7	108.386	H6	C1	H8	108.386
H7	C1	H8	108.527	H9	C2	H10	107.910

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	-0.447
2	C	0.079
3	O	-0.548
4	C	0.599
5	O	-0.600
6	H	0.147
7	H	0.151
8	H	0.151
9	H	0.160
10	H	0.160
11	H	0.150

	x	y	z	Total
	-2.116	0.547	0.000	2.186
CHELPG
AIM
ESP

	x	y	z
x	8.382	0.180	0.000
y	0.180	6.683	0.000
z	0.000	0.000	5.319

<r²>	135.921
(<r²>)^1/2	11.659

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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