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	hartrees
Energy at 0K	-268.487017
Energy at 298.15K	-268.494169
HF Energy	-268.487017
Nuclear repulsion energy	177.533224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	2999	21.04
2	A'	3049	2949	10.41
3	A'	3036	2936	13.94
4	A'	3027	2927	57.85
5	A'	1792	1733	343.04
6	A'	1520	1469	8.53
7	A'	1500	1451	2.67
8	A'	1425	1378	10.67
9	A'	1401	1355	0.71
10	A'	1396	1350	3.68
11	A'	1206	1167	408.17
12	A'	1131	1094	10.25
13	A'	1024	990	23.13
14	A'	852	824	14.31
15	A'	787	761	0.74
16	A'	380	367	5.08
17	A'	224	216	7.43
18	A"	3112	3009	34.04
19	A"	3083	2982	1.94
20	A"	1489	1440	6.70
21	A"	1298	1255	1.28
22	A"	1179	1140	3.84
23	A"	1042	1008	0.01
24	A"	812	785	0.74
25	A"	346	335	21.29
26	A"	230	222	2.10
27	A"	59	57	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-2.183	-0.289	0.000
C2	-0.699	-0.578	0.000
O3	0.000	0.691	0.000
C4	1.334	0.638	0.000
O5	2.001	-0.358	0.000
H6	-2.738	-1.227	0.000
H7	-2.472	0.279	0.884
H8	-2.472	0.279	-0.884
H9	-0.390	-1.141	-0.881
H10	-0.390	-1.141	0.881
H11	1.737	1.660	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5118	2.3930	3.6375	4.1850	1.0905	1.0897	1.0897	2.1718	2.1718	4.3774
C2	1.5118		1.4495	2.3697	2.7096	2.1400	2.1583	2.1583	1.0900	1.0900	3.3079
O3	2.3930	1.4495		1.3354	2.2600	3.3438	2.6572	2.6572	2.0705	2.0705	1.9884
C4	3.6375	2.3697	1.3354		1.1993	4.4798	3.9238	3.9238	2.6299	2.6299	1.0977
O5	4.1850	2.7096	2.2600	1.1993		4.8189	4.6040	4.6040	2.6661	2.6661	2.0352
H6	1.0905	2.1400	3.3438	4.4798	4.8189		1.7669	1.7669	2.5095	2.5095	5.3256
H7	1.0897	2.1583	2.6572	3.9238	4.6040	1.7669		1.7681	3.0765	2.5201	4.5165
H8	1.0897	2.1583	2.6572	3.9238	4.6040	1.7669	1.7681		2.5201	3.0765	4.5165
H9	2.1718	1.0900	2.0705	2.6299	2.6661	2.5095	3.0765	2.5201		1.7613	3.6256
H10	2.1718	1.0900	2.0705	2.6299	2.6661	2.5095	2.5201	3.0765	1.7613		3.6256
H11	4.3774	3.3079	1.9884	1.0977	2.0352	5.3256	4.5165	4.5165	3.6256	3.6256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.804	C1	C2	H9	112.162
C1	C2	H10	112.162	C2	C1	H6	109.583
C2	C1	H7	111.088	C2	C1	H8	111.088
C2	O3	C4	116.561	O3	C2	H9	108.405
O3	C2	H10	108.405	O3	C4	O5	126.077
O3	C4	H11	109.229	O5	C4	H11	124.694
H6	C1	H7	108.276	H6	C1	H8	108.276
H7	C1	H8	108.440	H9	C2	H10	107.784

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

using model chemistry: B3LYP/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	-0.456
2	C	0.069
3	O	-0.518
4	C	0.572
5	O	-0.587
6	H	0.148
7	H	0.150
8	H	0.150
9	H	0.161
10	H	0.161
11	H	0.149

	x	y	z	Total
	-2.186	0.535	0.000	2.251
CHELPG
AIM
ESP

	x	y	z
x	8.461	0.223	0.000
y	0.223	6.750	0.000
z	0.000	0.000	5.367

<r²>	136.632
(<r²>)^1/2	11.689

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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