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	hartrees
Energy at 0K	-268.071972
Energy at 298.15K	-268.079018
HF Energy	-268.071972
Nuclear repulsion energy	176.239052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3039	16.60
2	A'	2998	2957	16.31
3	A'	2996	2955	10.08
4	A'	2964	2923	74.34
5	A'	1773	1748	246.19
6	A'	1478	1458	6.60
7	A'	1461	1441	2.70
8	A'	1384	1365	13.40
9	A'	1358	1339	0.90
10	A'	1342	1324	4.36
11	A'	1173	1156	328.77
12	A'	1105	1090	9.65
13	A'	1013	999	23.24
14	A'	834	823	8.61
15	A'	770	760	1.95
16	A'	369	364	5.90
17	A'	219	216	6.41
18	A"	3086	3044	24.94
19	A"	3040	2998	11.57
20	A"	1452	1432	5.99
21	A"	1253	1235	0.62
22	A"	1142	1126	4.61
23	A"	985	972	0.00
24	A"	785	774	1.51
25	A"	354	349	17.23
26	A"	235	232	1.55
27	A"	47	46	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	-2.190	-0.265	0.000
C2	-0.702	-0.563	0.000
O3	0.000	0.715	0.000
C4	1.349	0.621	0.000
O5	1.997	-0.409	0.000
H6	-2.759	-1.208	0.000
H7	-2.478	0.312	0.893
H8	-2.478	0.312	-0.893
H9	-0.389	-1.137	-0.889
H10	-0.389	-1.137	0.889
H11	1.773	1.648	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5172	2.3991	3.6480	4.1895	1.1016	1.1011	1.1011	2.1893	2.1893	4.4001
C2	1.5172		1.4579	2.3681	2.7037	2.1554	2.1713	2.1713	1.1032	1.1032	3.3184
O3	2.3991	1.4579		1.3522	2.2918	3.3629	2.6645	2.6645	2.0903	2.0903	2.0032
C4	3.6480	2.3681	1.3522		1.2170	4.4964	3.9417	3.9417	2.6265	2.6265	1.1109
O5	4.1895	2.7037	2.2918	1.2170		4.8224	4.6197	4.6197	2.6480	2.6480	2.0691
H6	1.1016	2.1554	3.3629	4.4964	4.8224		1.7850	1.7850	2.5318	2.5318	5.3564
H7	1.1011	2.1713	2.6645	3.9417	4.6197	1.7850		1.7856	3.1039	2.5418	4.5443
H8	1.1011	2.1713	2.6645	3.9417	4.6197	1.7850	1.7856		2.5418	3.1039	4.5443
H9	2.1893	1.1032	2.0903	2.6265	2.6480	2.5318	3.1039	2.5418		1.7771	3.6353
H10	2.1893	1.1032	2.0903	2.6265	2.6480	2.5318	2.5418	3.1039	1.7771		3.6353
H11	4.4001	3.3184	2.0032	1.1109	2.0691	5.3564	4.5443	4.5443	3.6353	3.6353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.470	C1	C2	H9	112.370
C1	C2	H10	112.370	C2	C1	H6	109.760
C2	C1	H7	111.053	C2	C1	H8	111.053
C2	O3	C4	114.799	O3	C2	H9	108.611
O3	C2	H10	108.611	O3	C4	O5	126.175
O3	C4	H11	108.434	O5	C4	H11	125.391
H6	C1	H7	108.262	H6	C1	H8	108.262
H7	C1	H8	108.361	H9	C2	H10	107.305

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

using model chemistry: PBEPBEultrafine/6-31G**

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	-0.391
2	C	-0.013
3	O	-0.378
4	C	0.380
5	O	-0.396
6	H	0.132
7	H	0.141
8	H	0.141
9	H	0.140
10	H	0.140
11	H	0.103

	x	y	z	Total
	-2.002	0.454	0.000	2.052
CHELPG
AIM
ESP

	x	y	z
x	7.423	0.338	0.000
y	0.338	5.854	0.000
z	0.000	0.000	4.355

<r²>	136.916
(<r²>)^1/2	11.701

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

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

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