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	hartrees
Energy at 0K	-268.085051
Energy at 298.15K	-268.092079
HF Energy	-268.085051
Nuclear repulsion energy	176.629232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3041	15.10
2	A'	2989	2958	14.83
3	A'	2985	2955	11.29
4	A'	2942	2912	70.77
5	A'	1768	1750	240.05
6	A'	1465	1449	6.82
7	A'	1445	1430	2.69
8	A'	1367	1353	9.96
9	A'	1352	1338	1.33
10	A'	1335	1321	3.40
11	A'	1165	1153	318.25
12	A'	1098	1087	8.17
13	A'	1011	1000	22.53
14	A'	831	822	7.64
15	A'	768	760	1.96
16	A'	367	363	5.48
17	A'	218	216	6.03
18	A"	3076	3044	22.75
19	A"	3028	2996	9.92
20	A"	1436	1421	5.20
21	A"	1245	1232	0.96
22	A"	1138	1127	4.12
23	A"	992	982	0.00
24	A"	778	770	1.31
25	A"	351	348	15.48
26	A"	228	226	1.26
27	A"	45	44	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-2.186	-0.269	0.000
C2	-0.698	-0.561	0.000
O3	0.000	0.714	0.000
C4	1.346	0.620	0.000
O5	1.992	-0.404	0.000
H6	-2.751	-1.214	0.000
H7	-2.476	0.307	0.893
H8	-2.476	0.307	-0.893
H9	-0.383	-1.135	-0.888
H10	-0.383	-1.135	0.888
H11	1.765	1.649	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5174	2.3974	3.6424	4.1803	1.1013	1.1010	1.1010	2.1892	2.1892	4.3928
C2	1.5174		1.4538	2.3602	2.6938	2.1551	2.1708	2.1708	1.1031	1.1031	3.3094
O3	2.3974	1.4538		1.3489	2.2841	3.3600	2.6631	2.6631	2.0866	2.0866	1.9977
C4	3.6424	2.3602	1.3489		1.2111	4.4890	3.9368	3.9368	2.6183	2.6183	1.1113
O5	4.1803	2.6938	2.2841	1.2111		4.8117	4.6109	4.6109	2.6381	2.6381	2.0658
H6	1.1013	2.1551	3.3600	4.4890	4.8117		1.7852	1.7852	2.5311	2.5311	5.3480
H7	1.1010	2.1708	2.6631	3.9368	4.6109	1.7852		1.7854	3.1034	2.5416	4.5372
H8	1.1010	2.1708	2.6631	3.9368	4.6109	1.7852	1.7854		2.5416	3.1034	4.5372
H9	2.1892	1.1031	2.0866	2.6183	2.6381	2.5311	3.1034	2.5416		1.7762	3.6267
H10	2.1892	1.1031	2.0866	2.6183	2.6381	2.5311	2.5416	3.1034	1.7762		3.6267
H11	4.3928	3.3094	1.9977	1.1113	2.0658	5.3480	4.5372	4.5372	3.6267	3.6267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.567	C1	C2	H9	112.355
C1	C2	H10	112.355	C2	C1	H6	109.750
C2	C1	H7	111.012	C2	C1	H8	111.012
C2	O3	C4	114.681	O3	C2	H9	108.609
O3	C2	H10	108.609	O3	C4	O5	126.231
O3	C4	H11	108.198	O5	C4	H11	125.571
H6	C1	H7	108.315	H6	C1	H8	108.315
H7	C1	H8	108.351	H9	C2	H10	107.240

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.426
2	C	-0.080
3	O	-0.168
4	C	0.143
5	O	-0.277
6	H	0.138
7	H	0.144
8	H	0.144
9	H	0.137
10	H	0.137
11	H	0.110

	x	y	z	Total
	-1.976	0.479	0.000	2.034
CHELPG
AIM
ESP

	x	y	z
x	7.709	0.405	0.000
y	0.405	6.020	0.000
z	0.000	0.000	4.641

<r²>	136.382
(<r²>)^1/2	11.678

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

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